Entering Link 1 = C:\G09W\l1.exe PID= 2944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Dec-2009 ****************************************** %chk=D:\Module3\hexadiene\nm607_chair_IRC50.chk -------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) hf/3-21g geom=connectivity -------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2/1,23; 2/9=110,12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3/23(3); 2/9=110,29=1/2; 7/9=1,25=1,44=-1/16; 99//99; 2/9=110,29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=20,22=1,42=50,44=3/23(-8); 2/9=110,29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/9=1/99; ----------- chair IRC50 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97711 1.20615 0.25678 H 1.30047 2.12578 -0.19877 H 0.82289 1.27804 1.31748 C 1.41266 0.00008 -0.27769 H 1.80427 0.0001 -1.27974 H 1.30073 -2.12562 -0.19865 H 0.82293 -1.27783 1.3175 C -0.97729 1.20601 -0.25678 H -1.30079 2.1256 0.19876 H -0.82306 1.2779 -1.31748 C -1.41266 -0.00013 0.27769 H -1.80428 -0.00017 1.27974 H -1.3004 -2.12582 0.19864 H -0.82273 -1.27793 -1.3175 C -0.97706 -1.20613 -0.25682 C 0.97725 -1.20599 0.25682 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 0.977105 1.206149 0.256782 2 1 0 1.300465 2.125784 -0.198772 3 1 0 0.822886 1.278038 1.317480 4 6 0 1.412656 0.000079 -0.277692 5 1 0 1.804272 0.000099 -1.279741 6 1 0 1.300727 -2.125625 -0.198651 7 1 0 0.822930 -1.277828 1.317501 8 6 0 -0.977289 1.206007 -0.256780 9 1 0 -1.300793 2.125597 0.198760 10 1 0 -0.823063 1.277903 -1.317476 11 6 0 -1.412663 -0.000130 0.277694 12 1 0 -1.804283 -0.000172 1.279741 13 1 0 -1.300397 -2.125817 0.198638 14 1 0 -0.822727 -1.277927 -1.317502 15 6 0 -0.977064 -1.206125 -0.256819 16 6 0 0.977252 -1.205988 0.256817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 H 1.074259 1.801603 0.000000 4 C 1.389234 2.130127 2.127341 0.000000 5 H 2.121241 2.437387 3.056436 1.075856 0.000000 6 H 3.378293 4.251409 3.756581 2.130115 2.437419 7 H 2.705372 3.756554 2.555866 2.127314 3.056435 8 C 2.020743 2.457137 2.392512 2.677039 3.199648 9 H 2.457147 2.631459 2.545566 3.479603 4.042912 10 H 2.392496 2.545539 3.106789 2.777125 2.921831 11 C 2.677039 3.479597 2.777147 2.879388 3.574111 12 H 3.199653 4.042914 2.921860 3.574114 4.424095 13 H 4.036384 4.999853 4.164897 3.479508 4.042783 14 H 3.447956 4.164703 4.022950 2.776948 2.921626 15 C 3.146685 4.036351 3.448087 2.676962 3.199559 16 C 2.412137 3.378274 2.705406 1.389199 2.121230 6 7 8 9 10 6 H 0.000000 7 H 1.801601 0.000000 8 C 4.036397 3.447983 0.000000 9 H 4.999873 4.164743 1.076019 0.000000 10 H 4.164883 4.022954 1.074258 1.801606 0.000000 11 C 3.479528 2.776974 1.389236 2.130131 2.127337 12 H 4.042806 2.921657 2.121245 2.437399 3.056436 13 H 2.631290 2.545478 3.378292 4.251414 3.756563 14 H 2.545481 3.106675 2.705355 3.756537 2.555830 15 C 2.457070 2.392405 2.412132 3.378272 2.705385 16 C 1.076020 1.074256 3.146702 4.036375 3.448079 11 12 13 14 15 11 C 0.000000 12 H 1.075855 0.000000 13 H 2.130117 2.437427 0.000000 14 H 2.127309 3.056433 1.801602 0.000000 15 C 1.389199 2.121233 1.076020 1.074256 0.000000 16 C 2.676980 3.199579 2.457063 2.392401 2.020687 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911854 4.0329260 2.4715623 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 231.7569699883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.619322390 A.U. after 11 cycles Convg = 0.3116D-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= 6.98D-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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.18D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.25D-10 6.85D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.21D-12 3.91D-07. Inverted reduced A of dimension 228 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 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373063 0.387643 0.397084 0.438440 -0.042371 0.003388 2 H 0.387643 0.471787 -0.024066 -0.044495 -0.002378 -0.000062 3 H 0.397084 -0.024066 0.474367 -0.049728 0.002273 -0.000042 4 C 0.438440 -0.044495 -0.049728 5.303675 0.407697 -0.044493 5 H -0.042371 -0.002378 0.002273 0.407697 0.468710 -0.002378 6 H 0.003388 -0.000062 -0.000042 -0.044493 -0.002378 0.471777 7 H 0.000555 -0.000042 0.001855 -0.049728 0.002274 -0.024064 8 C 0.093355 -0.010559 -0.020981 -0.055757 0.000217 0.000187 9 H -0.010558 -0.000292 -0.000562 0.001082 -0.000016 0.000000 10 H -0.020983 -0.000563 0.000958 -0.006379 0.000397 -0.000011 11 C -0.055757 0.001082 -0.006379 -0.052594 0.000010 0.001082 12 H 0.000217 -0.000016 0.000397 0.000010 0.000004 -0.000016 13 H 0.000187 0.000000 -0.000011 0.001082 -0.000016 -0.000292 14 H 0.000461 -0.000011 -0.000005 -0.006382 0.000398 -0.000563 15 C -0.018474 0.000187 0.000461 -0.055771 0.000216 -0.010561 16 C -0.112911 0.003388 0.000555 0.438440 -0.042372 0.387645 7 8 9 10 11 12 1 C 0.000555 0.093355 -0.010558 -0.020983 -0.055757 0.000217 2 H -0.000042 -0.010559 -0.000292 -0.000563 0.001082 -0.000016 3 H 0.001855 -0.020981 -0.000562 0.000958 -0.006379 0.000397 4 C -0.049728 -0.055757 0.001082 -0.006379 -0.052594 0.000010 5 H 0.002274 0.000217 -0.000016 0.000397 0.000010 0.000004 6 H -0.024064 0.000187 0.000000 -0.000011 0.001082 -0.000016 7 H 0.474362 0.000461 -0.000011 -0.000005 -0.006381 0.000398 8 C 0.000461 5.373061 0.387643 0.397084 0.438440 -0.042370 9 H -0.000011 0.387643 0.471785 -0.024066 -0.044494 -0.002378 10 H -0.000005 0.397084 -0.024066 0.474368 -0.049728 0.002273 11 C -0.006381 0.438440 -0.044494 -0.049728 5.303673 0.407697 12 H 0.000398 -0.042370 -0.002378 0.002273 0.407697 0.468710 13 H -0.000563 0.003388 -0.000062 -0.000042 -0.044493 -0.002378 14 H 0.000958 0.000555 -0.000042 0.001855 -0.049729 0.002274 15 C -0.020988 -0.112913 0.003388 0.000555 0.438441 -0.042372 16 C 0.397088 -0.018473 0.000187 0.000461 -0.055768 0.000216 13 14 15 16 1 C 0.000187 0.000461 -0.018474 -0.112911 2 H 0.000000 -0.000011 0.000187 0.003388 3 H -0.000011 -0.000005 0.000461 0.000555 4 C 0.001082 -0.006382 -0.055771 0.438440 5 H -0.000016 0.000398 0.000216 -0.042372 6 H -0.000292 -0.000563 -0.010561 0.387645 7 H -0.000563 0.000958 -0.020988 0.397088 8 C 0.003388 0.000555 -0.112913 -0.018473 9 H -0.000062 -0.000042 0.003388 0.000187 10 H -0.000042 0.001855 0.000555 0.000461 11 C -0.044493 -0.049729 0.438441 -0.055768 12 H -0.002378 0.002274 -0.042372 0.000216 13 H 0.471777 -0.024064 0.387645 -0.010561 14 H -0.024064 0.474364 0.397088 -0.020989 15 C 0.387645 0.397088 5.373127 0.093323 16 C -0.010561 -0.020989 0.093323 5.373124 Mulliken atomic charges: 1 1 C -0.433338 2 H 0.218396 3 H 0.223824 4 C -0.225099 5 H 0.207336 6 H 0.218403 7 H 0.223832 8 C -0.433337 9 H 0.218396 10 H 0.223825 11 C -0.225102 12 H 0.207336 13 H 0.218403 14 H 0.223832 15 C -0.433353 16 C -0.433353 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 4 C -0.017763 8 C 0.008884 11 C -0.017765 15 C 0.008882 16 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980199 2 H 0.531796 3 H 0.401494 4 C -0.373645 5 H 0.467450 6 H 0.531806 7 H 0.401464 8 C -0.980192 9 H 0.531801 10 H 0.401485 11 C -0.373649 12 H 0.467451 13 H 0.531805 14 H 0.401459 15 C -0.980162 16 C -0.980163 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046910 2 H 0.000000 3 H 0.000000 4 C 0.093805 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.046906 9 H 0.000000 10 H 0.000000 11 C 0.093802 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.046898 16 C -0.046894 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= -0.0007 XZ= -2.0259 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= -0.0007 XZ= -2.0259 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0001 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7220 YYYY= -308.1914 ZZZZ= -86.4995 XXXY= -0.0048 XXXZ= -13.2388 YYYX= -0.0016 YYYZ= -0.0009 ZZZX= -2.6559 ZZZY= -0.0002 XXYY= -111.4998 XXZZ= -73.4722 YYZZ= -68.8177 XXYZ= -0.0004 YYXZ= -4.0288 ZZXY= -0.0001 N-N= 2.317569699883D+02 E-N=-1.001854720948D+03 KE= 2.312267023588D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 -0.001 69.192 -7.395 -0.001 45.881 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 -0.000017667 0.000067824 -0.000030574 2 1 0.000006466 -0.000011551 0.000031513 3 1 0.000002842 -0.000000644 -0.000018849 4 6 -0.000052974 0.000023707 -0.000003222 5 1 0.000003757 -0.000001683 0.000007955 6 1 0.000007313 0.000012194 0.000030458 7 1 0.000009365 -0.000000147 -0.000016312 8 6 0.000018070 0.000064447 0.000031297 9 1 -0.000006120 -0.000011054 -0.000031142 10 1 -0.000003989 0.000000336 0.000018397 11 6 0.000055742 0.000024411 0.000002501 12 1 -0.000004180 -0.000001480 -0.000007660 13 1 -0.000007788 0.000012276 -0.000030637 14 1 -0.000009390 -0.000000896 0.000015869 15 6 0.000015074 -0.000089667 0.000016832 16 6 -0.000016522 -0.000088073 -0.000016426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089667 RMS 0.000029366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954326 1.209632 0.253559 2 1 0 1.300559 2.124675 -0.196604 3 1 0 0.833417 1.280441 1.320281 4 6 0 1.412656 -0.006862 -0.277692 5 1 0 1.804275 -0.002784 -1.279740 6 1 0 1.300632 -2.126735 -0.200820 7 1 0 0.812399 -1.275428 1.314698 8 6 0 -0.954511 1.209493 -0.253558 9 1 0 -1.300886 2.124487 0.196592 10 1 0 -0.833593 1.280304 -1.320277 11 6 0 -1.412662 -0.007070 0.277694 12 1 0 -1.804285 -0.003054 1.279740 13 1 0 -1.300301 -2.126927 0.200807 14 1 0 -0.812197 -1.275525 -1.314699 15 6 0 -0.999843 -1.202644 -0.260042 16 6 0 1.000031 -1.202504 0.260040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076953 0.000000 3 H 1.075884 1.797746 0.000000 4 C 1.404333 2.136021 2.132178 0.000000 5 H 2.131518 2.439875 3.057668 1.075863 0.000000 6 H 3.384927 4.251412 3.760437 2.124223 2.434932 7 H 2.705860 3.752736 2.555961 2.122563 3.055249 8 C 1.975051 2.434367 2.382999 2.661500 3.183326 9 H 2.434376 2.630992 2.555453 3.482945 4.043125 10 H 2.382984 2.555427 3.122734 2.790953 2.933651 11 C 2.661500 3.482939 2.790975 2.879389 3.574116 12 H 3.183330 4.043127 2.933679 3.574118 4.424098 13 H 4.027251 4.999853 4.173264 3.476173 4.042573 14 H 3.428709 4.156348 4.022949 2.763125 2.909814 15 C 3.146686 4.045605 3.467559 2.692649 3.215980 16 C 2.412577 3.371788 2.704974 1.374400 2.111175 6 7 8 9 10 6 H 0.000000 7 H 1.805517 0.000000 8 C 4.027265 3.428736 0.000000 9 H 4.999872 4.156388 1.076952 0.000000 10 H 4.173250 4.022953 1.075884 1.797749 0.000000 11 C 3.476194 2.763152 1.404335 2.136026 2.132174 12 H 4.042597 2.909844 2.131523 2.439888 3.057669 13 H 2.631759 2.535608 3.384925 4.251417 3.760418 14 H 2.535613 3.090800 2.705843 3.752719 2.555925 15 C 2.479846 2.401942 2.412571 3.371786 2.704953 16 C 1.075619 1.073698 3.146703 4.045629 3.467552 11 12 13 14 15 11 C 0.000000 12 H 1.075862 0.000000 13 H 2.124225 2.434940 0.000000 14 H 2.122558 3.055247 1.805517 0.000000 15 C 1.374400 2.111177 1.075619 1.073697 0.000000 16 C 2.692668 3.216000 2.479838 2.401938 2.066393 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910876 4.0320932 2.4712321 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 231.7557295279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.620547017 A.U. after 10 cycles Convg = 0.7772D-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 -0.012695388 0.002405360 -0.001575568 2 1 0.000001894 -0.000205219 0.000197319 3 1 0.000401800 0.000066958 -0.000271660 4 6 0.000010298 -0.003529091 -0.000355512 5 1 0.000054019 -0.000135169 0.000022570 6 1 0.000066346 0.000102997 0.000019948 7 1 -0.000482476 0.000159776 -0.000513346 8 6 0.012695432 0.002403850 0.001576313 9 1 -0.000001504 -0.000204685 -0.000196943 10 1 -0.000402954 0.000067865 0.000271160 11 6 -0.000007112 -0.003528366 0.000354814 12 1 -0.000054399 -0.000134978 -0.000022267 13 1 -0.000066780 0.000103088 -0.000020117 14 1 0.000482416 0.000159114 0.000512894 15 6 -0.012533191 0.001132565 -0.002177277 16 6 0.012531599 0.001135936 0.002177671 ------------------------------------------------------------------- Cartesian Forces: Max 0.012695432 RMS 0.003796850 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 0.931390 1.213493 0.250183 2 1 0 1.301203 2.123534 -0.193879 3 1 0 0.841901 1.282562 1.321712 4 6 0 1.412549 -0.013499 -0.278032 5 1 0 1.805689 -0.005512 -1.279440 6 1 0 1.302669 -2.127771 -0.201962 7 1 0 0.801258 -1.272816 1.310960 8 6 0 -0.931574 1.213356 -0.250181 9 1 0 -1.301523 2.123344 0.193876 10 1 0 -0.842092 1.282434 -1.321711 11 6 0 -1.412551 -0.013708 0.278034 12 1 0 -1.805697 -0.005782 1.279439 13 1 0 -1.302345 -2.127964 0.201952 14 1 0 -0.801059 -1.272921 -1.310961 15 6 0 -1.022590 -1.199857 -0.263321 16 6 0 1.022774 -1.199711 0.263319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078021 0.000000 3 H 1.077476 1.793101 0.000000 4 C 1.419872 2.141586 2.136491 0.000000 5 H 2.142456 2.442496 3.058433 1.075844 0.000000 6 H 3.392098 4.251313 3.763544 2.118492 2.432688 7 H 2.706274 3.748291 2.555724 2.117653 3.053705 8 C 1.928989 2.411823 2.370833 2.645914 3.168221 9 H 2.411825 2.631452 2.563825 3.486400 4.044435 10 H 2.370831 2.563819 3.134249 2.802162 2.944713 11 C 2.645913 3.486398 2.802166 2.879306 3.575313 12 H 3.168225 4.044439 2.944723 3.575316 4.426056 13 H 4.019606 5.001038 4.181308 3.474478 4.044650 14 H 3.408931 4.147685 4.020048 2.748299 2.898699 15 C 3.147377 4.055831 3.485837 2.708794 3.233902 16 C 2.414969 3.366083 2.704549 1.360913 2.102183 6 7 8 9 10 6 H 0.000000 7 H 1.808672 0.000000 8 C 4.019614 3.408947 0.000000 9 H 5.001048 4.147707 1.078020 0.000000 10 H 4.181308 4.020057 1.077476 1.793101 0.000000 11 C 3.474490 2.748316 1.419872 2.141589 2.136490 12 H 4.044666 2.898721 2.142459 2.442503 3.058434 13 H 2.636142 2.527117 3.392096 4.251316 3.763535 14 H 2.527117 3.072766 2.706264 3.748282 2.555707 15 C 2.504320 2.410416 2.414965 3.366081 2.704540 16 C 1.075232 1.073296 3.147388 4.055845 3.485841 11 12 13 14 15 11 C 0.000000 12 H 1.075844 0.000000 13 H 2.118493 2.432693 0.000000 14 H 2.117651 3.053705 1.808671 0.000000 15 C 1.360913 2.102185 1.075232 1.073296 0.000000 16 C 2.708806 3.233916 2.504316 2.410413 2.112076 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5888304 4.0299920 2.4695567 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 231.7394183513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.623962884 A.U. after 11 cycles Convg = 0.3662D-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 -0.022924341 0.004045490 -0.003116562 2 1 -0.000127103 -0.000403568 0.000300711 3 1 0.000502937 0.000104025 -0.000535410 4 6 0.000060900 -0.005373314 -0.000881633 5 1 0.000162412 -0.000220072 0.000042318 6 1 0.000354675 0.000132410 0.000056217 7 1 -0.000781904 0.000290601 -0.001015120 8 6 0.022924115 0.004048557 0.003115863 9 1 0.000127186 -0.000403457 -0.000300401 10 1 -0.000503147 0.000104076 0.000535972 11 6 -0.000059287 -0.005373556 0.000881401 12 1 -0.000162283 -0.000220117 -0.000042328 13 1 -0.000354854 0.000132269 -0.000056083 14 1 0.000781722 0.000290515 0.001015129 15 6 -0.022612813 0.001420949 -0.004360189 16 6 0.022611783 0.001425194 0.004360115 ------------------------------------------------------------------- Cartesian Forces: Max 0.022924341 RMS 0.006820268 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908261 1.217274 0.246544 2 1 0 1.300141 2.122044 -0.191504 3 1 0 0.847014 1.284234 1.321291 4 6 0 1.412480 -0.019131 -0.278770 5 1 0 1.808239 -0.007697 -1.279052 6 1 0 1.308407 -2.128558 -0.201862 7 1 0 0.790950 -1.270124 1.306397 8 6 0 -0.908445 1.217140 -0.246543 9 1 0 -1.300460 2.121853 0.191502 10 1 0 -0.847205 1.284107 -1.321289 11 6 0 -1.412480 -0.019340 0.278771 12 1 0 -1.808245 -0.007968 1.279051 13 1 0 -1.308083 -2.128752 0.201852 14 1 0 -0.790752 -1.270229 -1.306399 15 6 0 -1.045523 -1.198001 -0.267001 16 6 0 1.045707 -1.197850 0.266999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078918 0.000000 3 H 1.078571 1.787679 0.000000 4 C 1.434883 2.145895 2.139792 0.000000 5 H 2.153591 2.444733 3.058565 1.075788 0.000000 6 H 3.399379 4.250622 3.765638 2.113392 2.430683 7 H 2.706326 3.742965 2.555017 2.112827 3.051745 8 C 1.882434 2.387411 2.354621 2.629848 3.153835 9 H 2.387413 2.628653 2.567036 3.487838 4.044938 10 H 2.354619 2.567031 3.139046 2.809174 2.953291 11 C 2.629847 3.487836 2.809176 2.879453 3.577706 12 H 3.153838 4.044940 2.953299 3.577709 4.429768 13 H 4.013735 5.002682 4.188802 3.476056 4.050113 14 H 3.389093 4.137915 4.014015 2.734136 2.889548 15 C 3.148738 4.065776 3.502265 2.726105 3.253464 16 C 2.419119 3.361050 2.704026 1.349728 2.094801 6 7 8 9 10 6 H 0.000000 7 H 1.810943 0.000000 8 C 4.013742 3.389107 0.000000 9 H 5.002691 4.137934 1.078918 0.000000 10 H 4.188802 4.014024 1.078571 1.787679 0.000000 11 C 3.476066 2.734150 1.434883 2.145897 2.139791 12 H 4.050127 2.889568 2.153593 2.444738 3.058565 13 H 2.647453 2.522539 3.399377 4.250624 3.765631 14 H 2.522538 3.054257 2.706317 3.742957 2.555003 15 C 2.532028 2.419383 2.419114 3.361049 2.704018 16 C 1.074737 1.072601 3.148748 4.065788 3.502269 11 12 13 14 15 11 C 0.000000 12 H 1.075788 0.000000 13 H 2.113393 2.430688 0.000000 14 H 2.112825 3.051745 1.810943 0.000000 15 C 1.349728 2.094803 1.074737 1.072601 0.000000 16 C 2.726116 3.253477 2.532025 2.419380 2.158332 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5850458 4.0260454 2.4665897 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 231.7134129847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.628956616 A.U. after 11 cycles Convg = 0.3452D-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 -0.029369102 0.004578214 -0.004658326 2 1 -0.000328029 -0.000406345 0.000308367 3 1 0.000331069 0.000131670 -0.000518953 4 6 -0.000073775 -0.005662096 -0.001298753 5 1 0.000310625 -0.000209735 0.000061995 6 1 0.000907770 0.000002995 0.000152492 7 1 -0.000852196 0.000312033 -0.001137313 8 6 0.029368685 0.004582545 0.004658609 9 1 0.000328188 -0.000406394 -0.000308247 10 1 -0.000331204 0.000131738 0.000518746 11 6 0.000075130 -0.005662362 0.001298487 12 1 -0.000310476 -0.000209787 -0.000061986 13 1 -0.000907816 0.000002877 -0.000152397 14 1 0.000852058 0.000311997 0.001137282 15 6 -0.029133595 0.001248777 -0.005793333 16 6 0.029132666 0.001253875 0.005793331 ------------------------------------------------------------------- Cartesian Forces: Max 0.029369102 RMS 0.008724263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.94286 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885127 1.220671 0.242571 2 1 0 1.296827 2.120478 -0.189595 3 1 0 0.848984 1.285543 1.319638 4 6 0 1.412330 -0.023605 -0.279759 5 1 0 1.811707 -0.009109 -1.278503 6 1 0 1.318701 -2.129322 -0.200258 7 1 0 0.782478 -1.267738 1.301619 8 6 0 -0.885312 1.220540 -0.242570 9 1 0 -1.297145 2.120287 0.189595 10 1 0 -0.849177 1.285416 -1.319637 11 6 0 -1.412328 -0.023814 0.279760 12 1 0 -1.811712 -0.009380 1.278503 13 1 0 -1.318378 -2.129517 0.200249 14 1 0 -0.782281 -1.267843 -1.301620 15 6 0 -1.068647 -1.196925 -0.271054 16 6 0 1.068831 -1.196770 0.271052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079777 0.000000 3 H 1.079624 1.781984 0.000000 4 C 1.448790 2.149083 2.142265 0.000000 5 H 2.164388 2.446622 3.058317 1.075734 0.000000 6 H 3.406836 4.249869 3.767230 2.109296 2.429192 7 H 2.706343 3.737416 2.554210 2.108397 3.049671 8 C 1.835706 2.361021 2.335059 2.613127 3.139921 9 H 2.361023 2.621541 2.565086 3.486806 4.044082 10 H 2.335058 2.565083 3.138395 2.812346 2.959356 11 C 2.613126 3.486804 2.812347 2.879541 3.580895 12 H 3.139924 4.044085 2.959362 3.580898 4.434800 13 H 4.010110 5.005370 4.196800 3.481672 4.059590 14 H 3.370086 4.127954 4.006470 2.721883 2.883352 15 C 3.150526 4.075201 3.517138 2.744449 3.274493 16 C 2.424578 3.356830 2.703654 1.340784 2.088905 6 7 8 9 10 6 H 0.000000 7 H 1.812594 0.000000 8 C 4.010117 3.370099 0.000000 9 H 5.005378 4.127970 1.079776 0.000000 10 H 4.196801 4.006479 1.079624 1.781983 0.000000 11 C 3.481681 2.721895 1.448790 2.149085 2.142264 12 H 4.059602 2.883369 2.164390 2.446627 3.058317 13 H 2.667319 2.523742 3.406834 4.249871 3.767224 14 H 2.523742 3.037322 2.706336 3.737410 2.554199 15 C 2.563944 2.430016 2.424574 3.356829 2.703648 16 C 1.074347 1.071962 3.150534 4.075211 3.517143 11 12 13 14 15 11 C 0.000000 12 H 1.075733 0.000000 13 H 2.109297 2.429196 0.000000 14 H 2.108395 3.049671 1.812593 0.000000 15 C 1.340784 2.088907 1.074347 1.071962 0.000000 16 C 2.744458 3.274504 2.563941 2.430013 2.205151 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5804936 4.0199878 2.4625258 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 231.6788530247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.634826448 A.U. after 11 cycles Convg = 0.3003D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031997300 0.004308463 -0.005658167 2 1 -0.000593670 -0.000347316 0.000247220 3 1 -0.000027542 0.000117919 -0.000539791 4 6 -0.000285826 -0.004813796 -0.001668746 5 1 0.000456791 -0.000115147 0.000086371 6 1 0.001615341 -0.000114572 0.000308122 7 1 -0.000701406 0.000259155 -0.001107214 8 6 0.031996882 0.004313172 0.005658140 9 1 0.000593763 -0.000347260 -0.000247096 10 1 0.000027488 0.000118013 0.000539848 11 6 0.000286940 -0.004813942 0.001668535 12 1 -0.000456679 -0.000115228 -0.000086359 13 1 -0.001615345 -0.000114803 -0.000308039 14 1 0.000701271 0.000259126 0.001107207 15 6 -0.032308258 0.000700377 -0.006679280 16 6 0.032307550 0.000705840 0.006679248 ------------------------------------------------------------------- Cartesian Forces: Max 0.032308258 RMS 0.009563235 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.25710 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862341 1.223549 0.238327 2 1 0 1.291078 2.119002 -0.188234 3 1 0 0.847574 1.286461 1.316896 4 6 0 1.412050 -0.026916 -0.280967 5 1 0 1.816172 -0.009517 -1.277721 6 1 0 1.334566 -2.130015 -0.196939 7 1 0 0.776369 -1.265899 1.296915 8 6 0 -0.862525 1.223422 -0.238325 9 1 0 -1.291396 2.118812 0.188235 10 1 0 -0.847767 1.286335 -1.316894 11 6 0 -1.412048 -0.027125 0.280968 12 1 0 -1.816177 -0.009789 1.277721 13 1 0 -1.334243 -2.130212 0.196931 14 1 0 -0.776173 -1.266004 -1.296916 15 6 0 -1.092020 -1.196510 -0.275447 16 6 0 1.092203 -1.196352 0.275445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080558 0.000000 3 H 1.080503 1.776299 0.000000 4 C 1.461338 2.151324 2.144005 0.000000 5 H 2.174546 2.448121 3.057741 1.075703 0.000000 6 H 3.414505 4.249248 3.768442 2.106202 2.428280 7 H 2.706539 3.732043 2.553431 2.104491 3.047694 8 C 1.789514 2.332934 2.312385 2.595930 3.126644 9 H 2.332935 2.609770 2.557709 3.483233 4.041755 10 H 2.312384 2.557707 3.132256 2.811502 2.962657 11 C 2.595929 3.483231 2.811502 2.879461 3.584861 12 H 3.126646 4.041758 2.962662 3.584863 4.441198 13 H 4.009290 5.009639 4.205746 3.492044 4.073950 14 H 3.352547 4.118370 3.997955 2.712160 2.880865 15 C 3.152805 4.084040 3.530258 2.763756 3.297134 16 C 2.431077 3.353523 2.703483 1.333970 2.084474 6 7 8 9 10 6 H 0.000000 7 H 1.813803 0.000000 8 C 4.009297 3.352559 0.000000 9 H 5.009646 4.118384 1.080558 0.000000 10 H 4.205749 3.997963 1.080503 1.776299 0.000000 11 C 3.492052 2.712172 1.461338 2.151325 2.144004 12 H 4.073961 2.880880 2.174547 2.448125 3.057741 13 H 2.697717 2.532131 3.414503 4.249249 3.768437 14 H 2.532131 3.022970 2.706532 3.732038 2.553421 15 C 2.601138 2.442952 2.431073 3.353522 2.703478 16 C 1.074063 1.071443 3.152813 4.084049 3.530263 11 12 13 14 15 11 C 0.000000 12 H 1.075703 0.000000 13 H 2.106203 2.428284 0.000000 14 H 2.104489 3.047694 1.813802 0.000000 15 C 1.333970 2.084476 1.074063 1.071443 0.000000 16 C 2.763764 3.297144 2.601135 2.442949 2.252623 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5756654 4.0110929 2.4572820 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 231.6334878039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.640983097 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031381760 0.003464321 -0.006066134 2 1 -0.000832911 -0.000249363 0.000154292 3 1 -0.000396011 0.000076274 -0.000498430 4 6 -0.000516573 -0.003500355 -0.001874041 5 1 0.000571755 0.000032450 0.000120873 6 1 0.002344529 -0.000200417 0.000478644 7 1 -0.000400711 0.000142415 -0.000989246 8 6 0.031381467 0.003468964 0.006066276 9 1 0.000832995 -0.000249277 -0.000154210 10 1 0.000395954 0.000076406 0.000498367 11 6 0.000517384 -0.003500450 0.001873828 12 1 -0.000571673 0.000032358 -0.000120861 13 1 -0.002344514 -0.000200769 -0.000478570 14 1 0.000400618 0.000142360 0.000989221 15 6 -0.032969059 0.000229816 -0.007033704 16 6 0.032968510 0.000235269 0.007033695 ------------------------------------------------------------------- Cartesian Forces: Max 0.032969059 RMS 0.009562471 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57133 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840403 1.225798 0.233971 2 1 0 1.283098 2.117717 -0.187385 3 1 0 0.843202 1.286891 1.313462 4 6 0 1.411633 -0.029174 -0.282330 5 1 0 1.821639 -0.008695 -1.276624 6 1 0 1.356856 -2.130483 -0.191806 7 1 0 0.773101 -1.264914 1.292449 8 6 0 -0.840588 1.225674 -0.233969 9 1 0 -1.283415 2.117528 0.187386 10 1 0 -0.843396 1.286767 -1.313461 11 6 0 -1.411630 -0.029384 0.282330 12 1 0 -1.821642 -0.008967 1.276623 13 1 0 -1.356533 -2.130684 0.191799 14 1 0 -0.772906 -1.265020 -1.292451 15 6 0 -1.115783 -1.196545 -0.280120 16 6 0 1.115965 -1.196382 0.280119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081221 0.000000 3 H 1.081222 1.770966 0.000000 4 C 1.472354 2.152830 2.145156 0.000000 5 H 2.183734 2.449101 3.056866 1.075707 0.000000 6 H 3.422372 4.248842 3.769366 2.103970 2.427929 7 H 2.707130 3.727224 2.552855 2.101120 3.045924 8 C 1.744907 2.303899 2.287672 2.578659 3.114201 9 H 2.303900 2.593730 2.545683 3.477390 4.038007 10 H 2.287672 2.545682 3.121752 2.807149 2.963442 11 C 2.578658 3.477389 2.807148 2.879176 3.589540 12 H 3.114202 4.038009 2.963445 3.589542 4.448884 13 H 4.011767 5.016008 4.216252 3.507689 4.093883 14 H 3.337200 4.109894 3.989341 2.705526 2.882753 15 C 3.155741 4.092378 3.541833 2.783988 3.321514 16 C 2.438242 3.351082 2.703488 1.328963 2.081352 6 7 8 9 10 6 H 0.000000 7 H 1.814660 0.000000 8 C 4.011773 3.337211 0.000000 9 H 5.016015 4.109907 1.081221 0.000000 10 H 4.216256 3.989349 1.081222 1.770966 0.000000 11 C 3.507697 2.705536 1.472353 2.152831 2.145155 12 H 4.093893 2.882767 2.183735 2.449104 3.056866 13 H 2.740371 2.548790 3.422370 4.248843 3.769361 14 H 2.548790 3.011950 2.707124 3.727219 2.552846 15 C 2.644614 2.458766 2.438238 3.351080 2.703484 16 C 1.073911 1.071011 3.155748 4.092386 3.541839 11 12 13 14 15 11 C 0.000000 12 H 1.075707 0.000000 13 H 2.103971 2.427932 0.000000 14 H 2.101119 3.045925 1.814660 0.000000 15 C 1.328963 2.081353 1.073911 1.071011 0.000000 16 C 2.783995 3.321523 2.644611 2.458764 2.300993 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5712263 3.9981339 2.4506562 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 231.5719041054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.646994589 A.U. after 11 cycles Convg = 0.1855D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028259701 0.002316765 -0.005829290 2 1 -0.000952935 -0.000132595 0.000064961 3 1 -0.000653895 0.000020363 -0.000403843 4 6 -0.000664291 -0.002198386 -0.001888875 5 1 0.000642967 0.000190259 0.000165744 6 1 0.002968572 -0.000216541 0.000630260 7 1 -0.000053720 -0.000009661 -0.000795938 8 6 0.028259532 0.002320961 0.005829312 9 1 0.000952977 -0.000132472 -0.000064887 10 1 0.000653886 0.000020518 0.000403881 11 6 0.000664870 -0.002198415 0.001888695 12 1 -0.000642928 0.000190155 -0.000165732 13 1 -0.002968552 -0.000216991 -0.000630199 14 1 0.000053651 -0.000009747 0.000795934 15 6 -0.032011499 0.000025272 -0.006886243 16 6 0.032011067 0.000030516 0.006886217 ------------------------------------------------------------------- Cartesian Forces: Max 0.032011499 RMS 0.008969486 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.88555 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819991 1.227330 0.229752 2 1 0 1.273631 2.116651 -0.186874 3 1 0 0.836638 1.286728 1.309775 4 6 0 1.411141 -0.030539 -0.283774 5 1 0 1.828099 -0.006498 -1.275127 6 1 0 1.386164 -2.130455 -0.184895 7 1 0 0.773008 -1.265064 1.288376 8 6 0 -0.820176 1.227209 -0.229750 9 1 0 -1.273947 2.116463 0.186876 10 1 0 -0.836831 1.286605 -1.309773 11 6 0 -1.411138 -0.030748 0.283775 12 1 0 -1.828102 -0.006772 1.275127 13 1 0 -1.385841 -2.130661 0.184889 14 1 0 -0.772814 -1.265170 -1.288377 15 6 0 -1.140209 -1.196786 -0.285012 16 6 0 1.140391 -1.196619 0.285010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081784 0.000000 3 H 1.081784 1.766265 0.000000 4 C 1.481688 2.153769 2.145844 0.000000 5 H 2.191637 2.449386 3.055675 1.075738 0.000000 6 H 3.430336 4.248597 3.770035 2.102392 2.427984 7 H 2.708306 3.723302 2.552675 2.098314 3.044463 8 C 1.703317 2.275296 2.262457 2.561957 3.102935 9 H 2.275296 2.574848 2.530599 3.469989 4.033250 10 H 2.262457 2.530599 3.108462 2.800165 2.962291 11 C 2.561955 3.469987 2.800164 2.878779 3.594915 12 H 3.102936 4.033251 2.962293 3.594917 4.457757 13 H 4.017936 5.025003 4.228869 3.528918 4.119845 14 H 3.324801 4.103408 3.981572 2.702444 2.889494 15 C 3.159699 4.100623 3.552339 2.805266 3.347829 16 C 2.445657 3.349356 2.703595 1.325355 2.079269 6 7 8 9 10 6 H 0.000000 7 H 1.815321 0.000000 8 C 4.017942 3.324811 0.000000 9 H 5.025009 4.103419 1.081784 0.000000 10 H 4.228872 3.981580 1.081784 1.766265 0.000000 11 C 3.528926 2.702453 1.481688 2.153770 2.145843 12 H 4.119854 2.889506 2.191638 2.449389 3.055675 13 H 2.796560 2.574407 3.430335 4.248598 3.770031 14 H 2.574408 3.004866 2.708301 3.723298 2.552668 15 C 2.695240 2.478025 2.445655 3.349355 2.703591 16 C 1.073902 1.070700 3.159706 4.100631 3.552344 11 12 13 14 15 11 C 0.000000 12 H 1.075738 0.000000 13 H 2.102392 2.427987 0.000000 14 H 2.098313 3.044463 1.815321 0.000000 15 C 1.325355 2.079270 1.073902 1.070700 0.000000 16 C 2.805273 3.347838 2.695237 2.478023 2.350757 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5678821 3.9792783 2.4422353 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 231.4811049865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.652571462 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 -0.023386284 0.001128996 -0.005014103 2 1 -0.000922500 -0.000037139 0.000012354 3 1 -0.000742482 -0.000042654 -0.000262920 4 6 -0.000608840 -0.001135637 -0.001739580 5 1 0.000669805 0.000325078 0.000212657 6 1 0.003400281 -0.000135843 0.000746556 7 1 0.000282103 -0.000163044 -0.000586500 8 6 0.023386289 0.001132481 0.005014232 9 1 0.000922531 -0.000037025 -0.000012307 10 1 0.000742472 -0.000042497 0.000262872 11 6 0.000609204 -0.001135673 0.001739406 12 1 -0.000669793 0.000324974 -0.000212647 13 1 -0.003400274 -0.000136360 -0.000746506 14 1 -0.000282126 -0.000163166 0.000586480 15 6 -0.030095557 0.000056314 -0.006365611 16 6 0.030095171 0.000061197 0.006365615 ------------------------------------------------------------------- Cartesian Forces: Max 0.030095557 RMS 0.008007660 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 2.19972 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801949 1.228088 0.226000 2 1 0 1.263787 2.115743 -0.186383 3 1 0 0.829038 1.285814 1.306353 4 6 0 1.410749 -0.031171 -0.285221 5 1 0 1.835510 -0.002883 -1.273192 6 1 0 1.422731 -2.129543 -0.176390 7 1 0 0.776431 -1.266551 1.284799 8 6 0 -0.802135 1.227970 -0.225998 9 1 0 -1.264103 2.115556 0.186386 10 1 0 -0.829231 1.285692 -1.306351 11 6 0 -1.410746 -0.031380 0.285222 12 1 0 -1.835513 -0.003158 1.273192 13 1 0 -1.422408 -2.129755 0.176384 14 1 0 -0.776237 -1.266659 -1.284801 15 6 0 -1.165619 -1.197015 -0.290057 16 6 0 1.165801 -1.196845 0.290055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082259 0.000000 3 H 1.082233 1.762399 0.000000 4 C 1.489200 2.154206 2.146146 0.000000 5 H 2.197979 2.448794 3.054141 1.075783 0.000000 6 H 3.438164 4.248272 3.770366 2.101227 2.428178 7 H 2.710153 3.720458 2.552998 2.096065 3.043325 8 C 1.666549 2.248942 2.238787 2.546723 3.093345 9 H 2.248942 2.555227 2.514764 3.462034 4.028120 10 H 2.238787 2.514764 3.094523 2.791835 2.960130 11 C 2.546721 3.462033 2.791834 2.878583 3.601062 12 H 3.093346 4.028121 2.960131 3.601063 4.467716 13 H 4.028069 5.037012 4.244048 3.555828 4.151974 14 H 3.316165 4.099861 3.975688 2.703423 2.901463 15 C 3.165244 4.109395 3.562530 2.827877 3.376283 16 C 2.452915 3.348108 2.703676 1.322777 2.077931 6 7 8 9 10 6 H 0.000000 7 H 1.815911 0.000000 8 C 4.028074 3.316174 0.000000 9 H 5.037018 4.099870 1.082259 0.000000 10 H 4.244052 3.975695 1.082233 1.762399 0.000000 11 C 3.555836 2.703432 1.489200 2.154207 2.146146 12 H 4.151983 2.901473 2.197980 2.448796 3.054141 13 H 2.866927 2.609329 3.438163 4.248273 3.770363 14 H 2.609330 3.002269 2.710149 3.720454 2.552992 15 C 2.753559 2.501312 2.452912 3.348108 2.703673 16 C 1.074016 1.070507 3.165250 4.109401 3.562535 11 12 13 14 15 11 C 0.000000 12 H 1.075783 0.000000 13 H 2.101228 2.428180 0.000000 14 H 2.096065 3.043325 1.815911 0.000000 15 C 1.322777 2.077932 1.074016 1.070507 0.000000 16 C 2.827884 3.376290 2.753556 2.501311 2.402509 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5662589 3.9522284 2.4314037 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 231.3384699423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.657548989 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 -0.017618625 0.000091035 -0.003789869 2 1 -0.000757303 0.000018109 0.000006005 3 1 -0.000682645 -0.000107137 -0.000118414 4 6 -0.000256678 -0.000383121 -0.001474157 5 1 0.000658235 0.000417076 0.000248630 6 1 0.003594235 0.000034082 0.000818573 7 1 0.000571639 -0.000292169 -0.000389324 8 6 0.017618749 0.000093667 0.003789902 9 1 0.000757311 0.000018209 -0.000005962 10 1 0.000682675 -0.000106999 0.000118442 11 6 0.000256907 -0.000383185 0.001474016 12 1 -0.000658254 0.000416972 -0.000248620 13 1 -0.003594257 0.000033534 -0.000818533 14 1 -0.000571649 -0.000292317 0.000389336 15 6 -0.027659713 0.000218886 -0.005590789 16 6 0.027659373 0.000223360 0.005590765 ------------------------------------------------------------------- Cartesian Forces: Max 0.027659713 RMS 0.006890269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51378 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787201 1.228050 0.223067 2 1 0 1.254888 2.114880 -0.185518 3 1 0 0.821554 1.283974 1.303637 4 6 0 1.410786 -0.031223 -0.286584 5 1 0 1.843805 0.002070 -1.270853 6 1 0 1.466141 -2.127324 -0.166659 7 1 0 0.783666 -1.269458 1.281804 8 6 0 -0.787385 1.227934 -0.223065 9 1 0 -1.255204 2.114694 0.185521 10 1 0 -0.821748 1.283854 -1.303635 11 6 0 -1.410783 -0.031432 0.286584 12 1 0 -1.843808 0.001794 1.270853 13 1 0 -1.465819 -2.127542 0.166653 14 1 0 -0.783472 -1.269567 -1.281805 15 6 0 -1.192198 -1.197057 -0.295151 16 6 0 1.192379 -1.196882 0.295149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082655 0.000000 3 H 1.082561 1.759479 0.000000 4 C 1.494781 2.154130 2.146098 0.000000 5 H 2.202552 2.447190 3.052257 1.075825 0.000000 6 H 3.445487 4.247502 3.770174 2.100259 2.428208 7 H 2.712652 3.718713 2.553806 2.094360 3.042488 8 C 1.636568 2.226873 2.218704 2.534061 3.086059 9 H 2.226874 2.537368 2.500641 3.454757 4.023439 10 H 2.218704 2.500641 3.081932 2.783527 2.957907 11 C 2.534060 3.454756 2.783526 2.879196 3.608195 12 H 3.086060 4.023440 2.957908 3.608196 4.478701 13 H 4.042187 5.052169 4.261836 3.588151 4.189902 14 H 3.312061 4.100151 3.972555 2.709009 2.918864 15 C 3.172966 4.119366 3.573071 2.852151 3.406936 16 C 2.459606 3.347046 2.703554 1.320938 2.077066 6 7 8 9 10 6 H 0.000000 7 H 1.816521 0.000000 8 C 4.042192 3.312068 0.000000 9 H 5.052175 4.100160 1.082655 0.000000 10 H 4.261840 3.972561 1.082561 1.759479 0.000000 11 C 3.588158 2.709017 1.494781 2.154130 2.146098 12 H 4.189910 2.918873 2.202553 2.447192 3.052257 13 H 2.950844 2.653309 3.445485 4.247503 3.770172 14 H 2.653311 3.004665 2.712648 3.718710 2.553801 15 C 2.819339 2.529044 2.459603 3.347045 2.703552 16 C 1.074213 1.070421 3.172971 4.119371 3.573076 11 12 13 14 15 11 C 0.000000 12 H 1.075825 0.000000 13 H 2.100259 2.428210 0.000000 14 H 2.094360 3.042488 1.816521 0.000000 15 C 1.320938 2.077067 1.074213 1.070421 0.000000 16 C 2.852157 3.406942 2.819336 2.529043 2.456555 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668885 3.9148643 2.4175174 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 231.1165309920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.661881711 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 -0.012013630 -0.000675978 -0.002464577 2 1 -0.000521913 0.000031875 0.000039795 3 1 -0.000528958 -0.000165757 0.000019725 4 6 0.000409181 0.000074730 -0.001143926 5 1 0.000618319 0.000458555 0.000263064 6 1 0.003540662 0.000259384 0.000843149 7 1 0.000798602 -0.000378436 -0.000217699 8 6 0.012013872 -0.000674178 0.002464717 9 1 0.000521927 0.000031936 -0.000039771 10 1 0.000528974 -0.000165652 -0.000019787 11 6 -0.000409059 0.000074561 0.001143790 12 1 -0.000618347 0.000458460 -0.000263060 13 1 -0.003540721 0.000258846 -0.000843118 14 1 -0.000798567 -0.000378609 0.000217679 15 6 -0.024997928 0.000393126 -0.004674541 16 6 0.024997585 0.000397138 0.004674560 ------------------------------------------------------------------- Cartesian Forces: Max 0.024997928 RMS 0.005826035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82770 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776238 1.227266 0.221189 2 1 0 1.248026 2.113954 -0.183893 3 1 0 0.815201 1.281080 1.301985 4 6 0 1.411692 -0.030857 -0.287761 5 1 0 1.852759 0.008106 -1.268264 6 1 0 1.514656 -2.123525 -0.156370 7 1 0 0.794853 -1.273693 1.279448 8 6 0 -0.776422 1.227151 -0.221187 9 1 0 -1.248342 2.113769 0.183896 10 1 0 -0.815394 1.280962 -1.301983 11 6 0 -1.411688 -0.031067 0.287761 12 1 0 -1.852763 0.007829 1.268263 13 1 0 -1.514335 -2.123750 0.156365 14 1 0 -0.794659 -1.273805 -1.279449 15 6 0 -1.219778 -1.196790 -0.300126 16 6 0 1.219959 -1.196610 0.300124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083001 0.000000 3 H 1.082836 1.757512 0.000000 4 C 1.498568 2.153553 2.145757 0.000000 5 H 2.205383 2.444618 3.050109 1.075846 0.000000 6 H 3.451899 4.245948 3.769267 2.099315 2.427853 7 H 2.715705 3.717914 2.554954 2.093149 3.041876 8 C 1.614450 2.210475 2.203685 2.524848 3.081401 9 H 2.210475 2.523315 2.490322 3.449298 4.019877 10 H 2.203685 2.490322 3.072376 2.776586 2.956406 11 C 2.524847 3.449297 2.776584 2.881441 3.616540 12 H 3.081401 4.019877 2.956406 3.616541 4.490530 13 H 4.059585 5.069965 4.281595 3.624787 4.232222 14 H 3.312851 4.104840 3.972769 2.719623 2.941469 15 C 3.183063 4.130931 3.584375 2.878226 3.439411 16 C 2.465420 3.345878 2.703055 1.319602 2.076444 6 7 8 9 10 6 H 0.000000 7 H 1.817114 0.000000 8 C 4.059590 3.312858 0.000000 9 H 5.069970 4.104848 1.083001 0.000000 10 H 4.281599 3.972775 1.082837 1.757512 0.000000 11 C 3.624793 2.719630 1.498567 2.153553 2.145757 12 H 4.232229 2.941477 2.205384 2.444619 3.050109 13 H 3.045093 2.704858 3.451898 4.245949 3.769265 14 H 2.704860 3.012391 2.715701 3.717912 2.554950 15 C 2.890784 2.561192 2.465418 3.345877 2.703053 16 C 1.074432 1.070389 3.183068 4.130936 3.584379 11 12 13 14 15 11 C 0.000000 12 H 1.075846 0.000000 13 H 2.099315 2.427855 0.000000 14 H 2.093149 3.041876 1.817114 0.000000 15 C 1.319602 2.076444 1.074432 1.070389 0.000000 16 C 2.878231 3.439417 2.890782 2.561191 2.512492 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700625 3.8666388 2.4003460 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 230.7975170462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.665623665 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 -0.007520281 -0.001136729 -0.001318955 2 1 -0.000313170 0.000008984 0.000097800 3 1 -0.000373475 -0.000209821 0.000095900 4 6 0.001264515 0.000332408 -0.000806621 5 1 0.000566990 0.000451806 0.000245626 6 1 0.003287325 0.000483742 0.000819723 7 1 0.000940908 -0.000406831 -0.000050309 8 6 0.007520554 -0.001135609 0.001318956 9 1 0.000313171 0.000009027 -0.000097771 10 1 0.000373534 -0.000209745 -0.000095859 11 6 -0.001264441 0.000332135 0.000806529 12 1 -0.000567037 0.000451718 -0.000245621 13 1 -0.003287421 0.000483246 -0.000819698 14 1 -0.000940902 -0.000407011 0.000050354 15 6 -0.022337284 0.000474549 -0.003708950 16 6 0.022337014 0.000478132 0.003708896 ------------------------------------------------------------------- Cartesian Forces: Max 0.022337284 RMS 0.004951980 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 = 0.31386 NET REACTION COORDINATE UP TO THIS POINT = 3.14156 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768681 1.225844 0.220327 2 1 0 1.243325 2.112919 -0.181318 3 1 0 0.810108 1.277158 1.301362 4 6 0 1.413851 -0.030202 -0.288677 5 1 0 1.862141 0.014857 -1.265633 6 1 0 1.565785 -2.118161 -0.146230 7 1 0 0.809664 -1.278886 1.277778 8 6 0 -0.768865 1.225730 -0.220325 9 1 0 -1.243641 2.112735 0.181321 10 1 0 -0.810300 1.277040 -1.301360 11 6 0 -1.413848 -0.030412 0.288677 12 1 0 -1.862146 0.014578 1.265632 13 1 0 -1.565464 -2.118394 0.146225 14 1 0 -0.809470 -1.279001 -1.277780 15 6 0 -1.247927 -1.196189 -0.304795 16 6 0 1.248108 -1.196005 0.304793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083286 0.000000 3 H 1.083045 1.756278 0.000000 4 C 1.500993 2.152573 2.145209 0.000000 5 H 2.206857 2.441421 3.047891 1.075842 0.000000 6 H 3.457181 4.243495 3.767593 2.098320 2.427067 7 H 2.719109 3.717710 2.556153 2.092376 3.041450 8 C 1.599445 2.199440 2.193476 2.519184 3.079136 9 H 2.199440 2.513267 2.484063 3.446061 4.017543 10 H 2.193476 2.484063 3.065924 2.771508 2.955727 11 C 2.519183 3.446060 2.771507 2.886038 3.626297 12 H 3.079136 4.017543 2.955728 3.626298 4.503067 13 H 4.078927 5.089263 4.302030 3.664151 4.276982 14 H 3.318001 4.113554 3.976048 2.735138 2.968454 15 C 3.195106 4.143885 3.596206 2.906002 3.473091 16 C 2.470291 3.344444 2.702135 1.318626 2.075924 6 7 8 9 10 6 H 0.000000 7 H 1.817663 0.000000 8 C 4.078932 3.318008 0.000000 9 H 5.089267 4.113560 1.083286 0.000000 10 H 4.302034 3.976053 1.083045 1.756278 0.000000 11 C 3.664157 2.735144 1.500992 2.152574 2.145208 12 H 4.276989 2.968461 2.206858 2.441422 3.047891 13 H 3.144877 2.761597 3.457180 4.243495 3.767592 14 H 2.761599 3.025306 2.719106 3.717708 2.556151 15 C 2.965155 2.597125 2.470289 3.344444 2.702133 16 C 1.074574 1.070422 3.195111 4.143890 3.596210 11 12 13 14 15 11 C 0.000000 12 H 1.075842 0.000000 13 H 2.098321 2.427068 0.000000 14 H 2.092376 3.041450 1.817663 0.000000 15 C 1.318626 2.075924 1.074574 1.070422 0.000000 16 C 2.906007 3.473097 2.965153 2.597124 2.569394 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5757841 3.8093207 2.3803265 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 230.3883712179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.668874127 A.U. after 10 cycles Convg = 0.9536D-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 -0.004520938 -0.001373337 -0.000500903 2 1 -0.000176365 -0.000017522 0.000157699 3 1 -0.000252902 -0.000233908 0.000133481 4 6 0.002090415 0.000474425 -0.000498277 5 1 0.000519099 0.000414829 0.000201465 6 1 0.002925377 0.000632056 0.000744632 7 1 0.001008064 -0.000380930 0.000090327 8 6 0.004521267 -0.001372669 0.000501068 9 1 0.000176389 -0.000017511 -0.000157690 10 1 0.000252916 -0.000233858 -0.000133578 11 6 -0.002090406 0.000474019 0.000498184 12 1 -0.000519127 0.000414749 -0.000201472 13 1 -0.002925496 0.000631619 -0.000744615 14 1 -0.001007987 -0.000381120 -0.000090381 15 6 -0.019820885 0.000483006 -0.002819601 16 6 0.019820578 0.000486151 0.002819661 ------------------------------------------------------------------- Cartesian Forces: Max 0.019820885 RMS 0.004280879 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 3.45553 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763521 1.223899 0.220293 2 1 0 1.240174 2.111823 -0.177708 3 1 0 0.805997 1.272312 1.301620 4 6 0 1.417427 -0.029338 -0.289309 5 1 0 1.871816 0.022040 -1.263127 6 1 0 1.617412 -2.111512 -0.136766 7 1 0 0.827566 -1.284534 1.276744 8 6 0 -0.763705 1.223787 -0.220291 9 1 0 -1.240489 2.111639 0.177711 10 1 0 -0.806189 1.272195 -1.301618 11 6 0 -1.417424 -0.029549 0.289309 12 1 0 -1.871822 0.021760 1.263126 13 1 0 -1.617093 -2.111753 0.136761 14 1 0 -0.827371 -1.284652 -1.276746 15 6 0 -1.276284 -1.195297 -0.309025 16 6 0 1.276465 -1.195109 0.309024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083518 0.000000 3 H 1.083242 1.755476 0.000000 4 C 1.502628 2.151381 2.144573 0.000000 5 H 2.207559 2.438093 3.045829 1.075839 0.000000 6 H 3.461444 4.240347 3.765318 2.097311 2.425996 7 H 2.722578 3.717649 2.557059 2.091883 3.041141 8 C 1.589508 2.192248 2.186900 2.516431 3.078583 9 H 2.192248 2.505996 2.481077 3.444766 4.016078 10 H 2.186901 2.481078 3.062023 2.768253 2.955686 11 C 2.516430 3.444765 2.768252 2.893300 3.637557 12 H 3.078583 4.016078 2.955686 3.637558 4.516279 13 H 4.098888 5.108959 4.322056 3.704903 4.322644 14 H 3.326394 4.125369 3.981699 2.754989 2.998874 15 C 3.208348 4.157746 3.608209 2.935291 3.507528 16 C 2.474386 3.342756 2.700880 1.317913 2.075464 6 7 8 9 10 6 H 0.000000 7 H 1.818174 0.000000 8 C 4.098892 3.326400 0.000000 9 H 5.108963 4.125375 1.083518 0.000000 10 H 4.322060 3.981705 1.083243 1.755476 0.000000 11 C 3.704908 2.754995 1.502628 2.151382 2.144573 12 H 4.322650 2.998881 2.207560 2.438094 3.045829 13 H 3.246050 2.821385 3.461443 4.240348 3.765316 14 H 2.821386 3.042882 2.722576 3.717648 2.557057 15 C 3.040165 2.636060 2.474385 3.342756 2.700879 16 C 1.074602 1.070509 3.208352 4.157749 3.608213 11 12 13 14 15 11 C 0.000000 12 H 1.075839 0.000000 13 H 2.097311 2.425997 0.000000 14 H 2.091883 3.041141 1.818175 0.000000 15 C 1.317913 2.075465 1.074602 1.070509 0.000000 16 C 2.935295 3.507533 3.040163 2.636059 2.626502 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5838207 3.7457609 2.3582360 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 229.9116132279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.671722815 A.U. after 10 cycles Convg = 0.8816D-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 -0.002716980 -0.001497260 0.000043074 2 1 -0.000110063 -0.000033348 0.000203656 3 1 -0.000195450 -0.000242605 0.000121744 4 6 0.002709105 0.000570698 -0.000250423 5 1 0.000473905 0.000368833 0.000151852 6 1 0.002538098 0.000679855 0.000631569 7 1 0.001009517 -0.000327776 0.000200530 8 6 0.002717275 -0.001496883 -0.000043177 9 1 0.000110052 -0.000033322 -0.000203626 10 1 0.000195537 -0.000242562 -0.000121638 11 6 -0.002709098 0.000570238 0.000250394 12 1 -0.000473967 0.000368763 -0.000151847 13 1 -0.002538222 0.000679480 -0.000631555 14 1 -0.001009576 -0.000327947 -0.000200390 15 6 -0.017523998 0.000480516 -0.002069286 16 6 0.017523865 0.000483320 0.002069123 ------------------------------------------------------------------- Cartesian Forces: Max 0.017523998 RMS 0.003752640 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 3.76966 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759924 1.221488 0.220919 2 1 0 1.237783 2.110741 -0.173079 3 1 0 0.802133 1.266651 1.302482 4 6 0 1.422363 -0.028280 -0.289675 5 1 0 1.881746 0.029536 -1.260803 6 1 0 1.668349 -2.103928 -0.128243 7 1 0 0.847918 -1.290245 1.276271 8 6 0 -0.760107 1.221376 -0.220917 9 1 0 -1.238099 2.110558 0.173083 10 1 0 -0.802322 1.266534 -1.302480 11 6 0 -1.422360 -0.028492 0.289675 12 1 0 -1.881752 0.029254 1.260803 13 1 0 -1.668032 -2.104177 0.128239 14 1 0 -0.847723 -1.290367 -1.276272 15 6 0 -1.304662 -1.194164 -0.312765 16 6 0 1.304842 -1.193971 0.312763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083677 0.000000 3 H 1.083329 1.754868 0.000000 4 C 1.503813 2.150134 2.143944 0.000000 5 H 2.207880 2.435004 3.044084 1.075856 0.000000 6 H 3.464902 4.236843 3.762726 2.096398 2.424851 7 H 2.725860 3.717435 2.557440 2.091585 3.040949 8 C 1.582944 2.187425 2.182518 2.515859 3.079161 9 H 2.187425 2.499964 2.479973 3.444827 4.014986 10 H 2.182518 2.479972 3.059429 2.766143 2.955693 11 C 2.515857 3.444826 2.766142 2.903118 3.650269 12 H 3.079161 4.014986 2.955694 3.650270 4.530167 13 H 4.118689 5.128361 4.340857 3.746270 4.368420 14 H 3.336993 4.139313 3.988777 2.778404 3.031895 15 C 3.222220 4.172042 3.619836 2.965887 3.542515 16 C 2.477864 3.340907 2.699429 1.317413 2.075066 6 7 8 9 10 6 H 0.000000 7 H 1.818748 0.000000 8 C 4.118693 3.336998 0.000000 9 H 5.128365 4.139317 1.083677 0.000000 10 H 4.340860 3.988780 1.083328 1.754868 0.000000 11 C 3.746275 2.778409 1.503812 2.150135 2.143944 12 H 4.368425 3.031900 2.207880 2.435005 3.044084 13 H 3.346225 2.882788 3.464901 4.236843 3.762726 14 H 2.882789 3.064421 2.725858 3.717434 2.557439 15 C 3.114565 2.677287 2.477863 3.340907 2.699429 16 C 1.074545 1.070699 3.222224 4.172046 3.619839 11 12 13 14 15 11 C 0.000000 12 H 1.075856 0.000000 13 H 2.096398 2.424852 0.000000 14 H 2.091585 3.040948 1.818748 0.000000 15 C 1.317413 2.075066 1.074545 1.070698 0.000000 16 C 2.965890 3.542519 3.114563 2.677287 2.683430 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5939898 3.6784352 2.3347806 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 229.3910709390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.674231799 A.U. after 10 cycles Convg = 0.8179D-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 -0.001778246 -0.001580019 0.000349583 2 1 -0.000070327 -0.000025186 0.000233050 3 1 -0.000151561 -0.000243467 0.000151047 4 6 0.003080396 0.000626492 -0.000058247 5 1 0.000423958 0.000328682 0.000112904 6 1 0.002166647 0.000655033 0.000504562 7 1 0.000987987 -0.000270721 0.000241040 8 6 0.001778596 -0.001579766 -0.000349307 9 1 0.000070378 -0.000025206 -0.000233061 10 1 0.000151534 -0.000243444 -0.000151245 11 6 -0.003080463 0.000625935 0.000058165 12 1 -0.000423953 0.000328609 -0.000112928 13 1 -0.002166769 0.000654713 -0.000504553 14 1 -0.000987782 -0.000270909 -0.000241285 15 6 -0.015444692 0.000508433 -0.001499981 16 6 0.015444297 0.000510820 0.001500257 ------------------------------------------------------------------- Cartesian Forces: Max 0.015444692 RMS 0.003314482 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08390 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757078 1.218655 0.222107 2 1 0 1.235785 2.109719 -0.167305 3 1 0 0.798438 1.260146 1.304024 4 6 0 1.428465 -0.027054 -0.289806 5 1 0 1.891671 0.037366 -1.258729 6 1 0 1.717742 -2.095689 -0.120947 7 1 0 0.870421 -1.295876 1.276183 8 6 0 -0.757260 1.218543 -0.222104 9 1 0 -1.236099 2.109536 0.167309 10 1 0 -0.798629 1.260031 -1.304022 11 6 0 -1.428462 -0.027266 0.289806 12 1 0 -1.891678 0.037082 1.258728 13 1 0 -1.717427 -2.095945 0.120943 14 1 0 -0.870224 -1.296001 -1.276185 15 6 0 -1.332980 -1.192801 -0.315998 16 6 0 1.333160 -1.192604 0.315996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083881 0.000000 3 H 1.083502 1.754381 0.000000 4 C 1.504861 2.148937 2.143388 0.000000 5 H 2.208081 2.432291 3.042705 1.075882 0.000000 6 H 3.467772 4.233189 3.759959 2.095578 2.423783 7 H 2.728880 3.716883 2.557187 2.091326 3.040767 8 C 1.578145 2.183902 2.179678 2.516643 3.080034 9 H 2.183901 2.494429 2.480509 3.445848 4.013779 10 H 2.179679 2.480511 3.058190 2.764989 2.955448 11 C 2.516642 3.445848 2.764987 2.915130 3.664072 12 H 3.080034 4.013779 2.955447 3.664072 4.544373 13 H 4.137630 5.147054 4.358051 3.787567 4.413627 14 H 3.349101 4.154975 3.996974 2.804842 3.066959 15 C 3.236204 4.186562 3.631028 2.997538 3.577769 16 C 2.480898 3.338922 2.697797 1.317037 2.074734 6 7 8 9 10 6 H 0.000000 7 H 1.819238 0.000000 8 C 4.137633 3.349106 0.000000 9 H 5.147056 4.154980 1.083880 0.000000 10 H 4.358055 3.996979 1.083503 1.754381 0.000000 11 C 3.787571 2.804848 1.504860 2.148937 2.143387 12 H 4.413631 3.066965 2.208081 2.432292 3.042704 13 H 3.443675 2.944767 3.467771 4.233190 3.759959 14 H 2.944766 3.089406 2.728879 3.716883 2.557185 15 C 3.187500 2.720412 2.480897 3.338922 2.697796 16 C 1.074424 1.070864 3.236207 4.186565 3.631032 11 12 13 14 15 11 C 0.000000 12 H 1.075882 0.000000 13 H 2.095579 2.423784 0.000000 14 H 2.091326 3.040767 1.819239 0.000000 15 C 1.317037 2.074734 1.074424 1.070865 0.000000 16 C 2.997541 3.577772 3.187499 2.720410 2.740021 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6061151 3.6093962 2.3106143 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 228.8480378369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.676444530 A.U. after 10 cycles Convg = 0.7650D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.001136390 -0.001617393 0.000587678 2 1 -0.000083566 -0.000043529 0.000259494 3 1 -0.000177805 -0.000242616 0.000104200 4 6 0.003176611 0.000714212 0.000072899 5 1 0.000369768 0.000291052 0.000079237 6 1 0.001852692 0.000579867 0.000377519 7 1 0.000915658 -0.000218736 0.000294743 8 6 0.001136677 -0.001617292 -0.000588041 9 1 0.000083491 -0.000043466 -0.000259439 10 1 0.000177962 -0.000242569 -0.000103906 11 6 -0.003176625 0.000713748 -0.000072830 12 1 -0.000369887 0.000291018 -0.000079213 13 1 -0.001852789 0.000579611 -0.000377519 14 1 -0.000916022 -0.000218856 -0.000294183 15 6 -0.013595564 0.000536346 -0.001033130 16 6 0.013595789 0.000538602 0.001032491 ------------------------------------------------------------------- Cartesian Forces: Max 0.013595789 RMS 0.002932199 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39819 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754994 1.215358 0.223841 2 1 0 1.233501 2.108776 -0.160514 3 1 0 0.793863 1.252841 1.305906 4 6 0 1.435459 -0.025572 -0.289733 5 1 0 1.901500 0.045509 -1.256874 6 1 0 1.765776 -2.087002 -0.114727 7 1 0 0.894355 -1.301252 1.276511 8 6 0 -0.755176 1.215247 -0.223839 9 1 0 -1.233817 2.108592 0.160518 10 1 0 -0.794049 1.252726 -1.305903 11 6 0 -1.435456 -0.025785 0.289733 12 1 0 -1.901509 0.045224 1.256874 13 1 0 -1.765462 -2.087265 0.114724 14 1 0 -0.894162 -1.301381 -1.276512 15 6 0 -1.361172 -1.191254 -0.318765 16 6 0 1.361352 -1.191052 0.318763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083925 0.000000 3 H 1.083411 1.753937 0.000000 4 C 1.505555 2.147772 2.142906 0.000000 5 H 2.208062 2.430081 3.041767 1.075922 0.000000 6 H 3.470143 4.229653 3.757308 2.095049 2.422917 7 H 2.731457 3.715958 2.556237 2.091237 3.040747 8 C 1.575130 2.181110 2.177397 2.518502 3.081132 9 H 2.181111 2.488116 2.481070 3.447088 4.011923 10 H 2.177395 2.481068 3.056634 2.763576 2.953940 11 C 2.518501 3.447086 2.763576 2.928810 3.678634 12 H 3.081133 4.011923 2.953942 3.678636 4.558707 13 H 4.155951 5.164910 4.373256 3.828846 4.458320 14 H 3.362254 4.171519 4.005292 2.833471 3.103260 15 C 3.250287 4.200901 3.641062 3.029984 3.613124 16 C 2.483443 3.336903 2.696128 1.316854 2.074483 6 7 8 9 10 6 H 0.000000 7 H 1.819978 0.000000 8 C 4.155954 3.362256 0.000000 9 H 5.164913 4.171521 1.083925 0.000000 10 H 4.373258 4.005293 1.083410 1.753936 0.000000 11 C 3.828850 2.833472 1.505555 2.147772 2.142906 12 H 4.458325 3.103263 2.208063 2.430081 3.041768 13 H 3.538685 3.007024 3.470142 4.229653 3.757308 14 H 3.007028 3.117165 2.731456 3.715958 2.556237 15 C 3.259111 2.764852 2.483443 3.336903 2.696128 16 C 1.074336 1.071219 3.250290 4.200904 3.641064 11 12 13 14 15 11 C 0.000000 12 H 1.075923 0.000000 13 H 2.095049 2.422917 0.000000 14 H 2.091236 3.040747 1.819977 0.000000 15 C 1.316854 2.074483 1.074336 1.071217 0.000000 16 C 3.029987 3.613128 3.259109 2.764854 2.796172 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201965 3.5397720 2.2861060 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 228.2955049600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.678395009 A.U. after 10 cycles Convg = 0.7181D-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 -0.001103127 -0.001648517 0.000630403 2 1 -0.000019501 -0.000000916 0.000271285 3 1 -0.000116097 -0.000241964 0.000219267 4 6 0.003152021 0.000650500 0.000207667 5 1 0.000312488 0.000267061 0.000056337 6 1 0.001547262 0.000521516 0.000274562 7 1 0.000904214 -0.000179305 0.000221317 8 6 0.001103442 -0.001648301 -0.000629699 9 1 0.000019684 -0.000001027 -0.000271354 10 1 0.000115939 -0.000241975 -0.000219805 11 6 -0.003152162 0.000649826 -0.000207885 12 1 -0.000312347 0.000266953 -0.000056407 13 1 -0.001547383 0.000521258 -0.000274542 14 1 -0.000903343 -0.000179540 -0.000222525 15 6 -0.011908712 0.000631430 -0.000731956 16 6 0.011907623 0.000633000 0.000733336 ------------------------------------------------------------------- Cartesian Forces: Max 0.011908712 RMS 0.002593902 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71250 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752357 1.211732 0.226077 2 1 0 1.231897 2.107852 -0.151993 3 1 0 0.789603 1.244411 1.308793 4 6 0 1.443100 -0.024015 -0.289468 5 1 0 1.910676 0.054139 -1.255368 6 1 0 1.811327 -2.077877 -0.110322 7 1 0 0.920467 -1.306705 1.276841 8 6 0 -0.752538 1.211620 -0.226075 9 1 0 -1.232209 2.107669 0.151997 10 1 0 -0.789792 1.244297 -1.308792 11 6 0 -1.443098 -0.024230 0.289468 12 1 0 -1.910685 0.053851 1.255367 13 1 0 -1.811017 -2.078147 0.110317 14 1 0 -0.920262 -1.306838 -1.276843 15 6 0 -1.389255 -1.189429 -0.320986 16 6 0 1.389433 -1.189223 0.320984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084402 0.000000 3 H 1.083850 1.753582 0.000000 4 C 1.506647 2.146710 2.142523 0.000000 5 H 2.208258 2.428151 3.041131 1.075963 0.000000 6 H 3.472190 4.225849 3.754385 2.094285 2.422084 7 H 2.734024 3.714532 2.554670 2.090876 3.040475 8 C 1.571353 2.178693 2.176027 2.520247 3.080896 9 H 2.178691 2.482786 2.484173 3.449094 4.009413 10 H 2.176031 2.484178 3.057163 2.762869 2.951586 11 C 2.520246 3.449095 2.762866 2.943689 3.693299 12 H 3.080896 4.009414 2.951583 3.693299 4.572373 13 H 4.172240 5.181768 4.386224 3.868922 4.501415 14 H 3.376332 4.190129 4.014726 2.864616 3.141167 15 C 3.263640 4.215573 3.650641 3.062910 3.648161 16 C 2.485851 3.334551 2.694093 1.316526 2.074254 6 7 8 9 10 6 H 0.000000 7 H 1.820043 0.000000 8 C 4.172241 3.376339 0.000000 9 H 5.181768 4.190135 1.084401 0.000000 10 H 4.386227 4.014735 1.083851 1.753582 0.000000 11 C 3.868924 2.864626 1.506647 2.146711 2.142523 12 H 4.501416 3.141178 2.208258 2.428152 3.041131 13 H 3.629057 3.068698 3.472190 4.225850 3.754384 14 H 3.068689 3.147949 2.734022 3.714532 2.554668 15 C 3.328280 2.810982 2.485851 3.334551 2.694093 16 C 1.074116 1.071164 3.263643 4.215573 3.650645 11 12 13 14 15 11 C 0.000000 12 H 1.075963 0.000000 13 H 2.094286 2.422084 0.000000 14 H 2.090877 3.040477 1.820047 0.000000 15 C 1.316526 2.074253 1.074116 1.071168 0.000000 16 C 3.062912 3.648162 3.328280 2.810974 2.851882 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6361201 3.4713135 2.2619235 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 227.7560484207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.680112768 A.U. after 10 cycles Convg = 0.6917D-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 -0.000200321 -0.001543671 0.000941097 2 1 -0.000189574 -0.000151798 0.000321512 3 1 -0.000277884 -0.000243288 -0.000012998 4 6 0.002815456 0.000922879 0.000208639 5 1 0.000246384 0.000222482 0.000030675 6 1 0.001389044 0.000381875 0.000160189 7 1 0.000707035 -0.000139664 0.000411972 8 6 0.000200682 -0.001543875 -0.000942285 9 1 0.000189209 -0.000151524 -0.000321352 10 1 0.000278279 -0.000243172 0.000013910 11 6 -0.002815451 0.000922808 -0.000208155 12 1 -0.000246779 0.000222603 -0.000030561 13 1 -0.001389026 0.000381786 -0.000160252 14 1 -0.000708970 -0.000139582 -0.000409179 15 6 -0.010507650 0.000549874 -0.000359647 16 6 0.010509569 0.000552267 0.000356436 ------------------------------------------------------------------- Cartesian Forces: Max 0.010509569 RMS 0.002293062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02679 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752088 1.207479 0.229097 2 1 0 1.228038 2.107049 -0.143173 3 1 0 0.782461 1.235386 1.311343 4 6 0 1.451054 -0.021857 -0.289040 5 1 0 1.919503 0.062846 -1.253997 6 1 0 1.857663 -2.068598 -0.105746 7 1 0 0.946002 -1.311362 1.278092 8 6 0 -0.752268 1.207368 -0.229095 9 1 0 -1.228357 2.106866 0.143176 10 1 0 -0.782639 1.235273 -1.311338 11 6 0 -1.451051 -0.022073 0.289041 12 1 0 -1.919516 0.062560 1.253997 13 1 0 -1.857350 -2.068874 0.105745 14 1 0 -0.945824 -1.311500 -1.278093 15 6 0 -1.417068 -1.187624 -0.323006 16 6 0 1.417247 -1.187414 0.323003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083670 0.000000 3 H 1.083031 1.753269 0.000000 4 C 1.506084 2.145520 2.142172 0.000000 5 H 2.207400 2.427101 3.041165 1.075993 0.000000 6 H 3.473773 4.223015 3.752400 2.094773 2.421851 7 H 2.735425 3.712825 2.552209 2.091364 3.040992 8 C 1.572586 2.176792 2.174655 2.523731 3.081999 9 H 2.176795 2.473029 2.483440 3.449277 4.004889 10 H 2.174649 2.483430 3.054176 2.759502 2.946090 11 C 2.523729 3.449273 2.759507 2.959120 3.707939 12 H 3.082000 4.004887 2.946097 3.707942 4.585641 13 H 4.190331 5.198068 4.397749 3.910457 4.545080 14 H 3.391133 4.207160 4.022284 2.895933 3.177972 15 C 3.278197 4.228924 3.657868 3.096173 3.682815 16 C 2.487321 3.332657 2.692531 1.316914 2.074209 6 7 8 9 10 6 H 0.000000 7 H 1.821961 0.000000 8 C 4.190335 3.391126 0.000000 9 H 5.198075 4.207155 1.083671 0.000000 10 H 4.397751 4.022275 1.083028 1.753269 0.000000 11 C 3.910462 2.895919 1.506084 2.145519 2.142173 12 H 4.545088 3.177961 2.207400 2.427099 3.041165 13 H 3.721029 3.131614 3.473771 4.223013 3.752401 14 H 3.131635 3.180109 2.735426 3.712824 2.552212 15 C 3.398114 2.857084 2.487321 3.332657 2.692532 16 C 1.074373 1.072208 3.278199 4.228928 3.657865 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 2.094772 2.421851 0.000000 14 H 2.091360 3.040987 1.821951 0.000000 15 C 1.316915 2.074212 1.074373 1.072198 0.000000 16 C 3.096176 3.682822 3.398111 2.857098 2.907003 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536987 3.4024811 2.2374225 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 227.1992878925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.681617682 A.U. after 10 cycles Convg = 0.5814D-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 -0.002187512 -0.001639301 0.000439736 2 1 0.000299068 0.000211663 0.000257506 3 1 0.000086149 -0.000241290 0.000541097 4 6 0.002928947 0.000103863 0.000508042 5 1 0.000218918 0.000240180 0.000012801 6 1 0.000924087 0.000523083 0.000160120 7 1 0.000997541 -0.000130992 -0.000114730 8 6 0.002187456 -0.001638501 -0.000437484 9 1 -0.000298235 0.000211070 -0.000257801 10 1 -0.000086749 -0.000241461 -0.000542816 11 6 -0.002929095 0.000102340 -0.000509301 12 1 -0.000218158 0.000239718 -0.000013044 13 1 -0.000924442 0.000522624 -0.000159918 14 1 -0.000992933 -0.000131632 0.000108168 15 6 -0.009069014 0.000934636 -0.000367508 16 6 0.009063971 0.000934002 0.000375133 ------------------------------------------------------------------- Cartesian Forces: Max 0.009069014 RMS 0.002067232 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 0.750446 1.207548 0.228819 2 1 0 1.230097 2.106914 -0.142324 3 1 0 0.784078 1.235153 1.312099 4 6 0 1.451201 -0.022212 -0.288904 5 1 0 1.919031 0.062826 -1.254144 6 1 0 1.855551 -2.068150 -0.106705 7 1 0 0.948055 -1.311514 1.277909 8 6 0 -0.750626 1.207437 -0.228816 9 1 0 -1.230410 2.106731 0.142329 10 1 0 -0.784264 1.235039 -1.312098 11 6 0 -1.451198 -0.022429 0.288904 12 1 0 -1.919041 0.062537 1.254143 13 1 0 -1.855241 -2.068427 0.106701 14 1 0 -0.947849 -1.311652 -1.277913 15 6 0 -1.417055 -1.187327 -0.322862 16 6 0 1.417232 -1.187117 0.322860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084745 0.000000 3 H 1.084154 1.753353 0.000000 4 C 1.507118 2.145589 2.142250 0.000000 5 H 2.207976 2.426740 3.041064 1.076004 0.000000 6 H 3.473331 4.221803 3.751383 2.093455 2.421096 7 H 2.735929 3.712446 2.552170 2.090539 3.040213 8 C 1.569282 2.177109 2.174973 2.522635 3.080341 9 H 2.177108 2.476917 2.487202 3.450999 4.005828 10 H 2.174974 2.487205 3.057141 2.761324 2.947074 11 C 2.522635 3.451000 2.761323 2.959355 3.707655 12 H 3.080340 4.005829 2.947073 3.707655 4.585008 13 H 4.187664 5.197576 4.396889 3.908460 4.543046 14 H 3.391285 4.209466 4.024171 2.897625 3.179427 15 C 3.276863 4.229897 3.658756 3.096051 3.682341 16 C 2.487542 3.331975 2.692002 1.316211 2.073910 6 7 8 9 10 6 H 0.000000 7 H 1.820220 0.000000 8 C 4.187665 3.391290 0.000000 9 H 5.197576 4.209471 1.084745 0.000000 10 H 4.396892 4.024177 1.084155 1.753353 0.000000 11 C 3.908461 2.897635 1.507118 2.145589 2.142249 12 H 4.543047 3.179437 2.207976 2.426741 3.041064 13 H 3.716924 3.130993 3.473331 4.221804 3.751382 14 H 3.130985 3.182244 2.735929 3.712448 2.552169 15 C 3.395956 2.858607 2.487542 3.331975 2.692001 16 C 1.073717 1.071317 3.276865 4.229898 3.658759 11 12 13 14 15 11 C 0.000000 12 H 1.076004 0.000000 13 H 2.093456 2.421095 0.000000 14 H 2.090543 3.040217 1.820226 0.000000 15 C 1.316210 2.073908 1.073717 1.071323 0.000000 16 C 3.096053 3.682341 3.395956 2.858599 2.906912 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6545954 3.4036212 2.2380612 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 227.2302074542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.681622487 A.U. after 8 cycles Convg = 0.9953D-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 -0.000021154 -0.001288189 0.001232354 2 1 -0.000298432 -0.000260913 0.000351338 3 1 -0.000305646 -0.000261195 -0.000166727 4 6 0.002461128 0.001086819 0.000088262 5 1 0.000195001 0.000198479 0.000006369 6 1 0.001267480 0.000123684 -0.000002576 7 1 0.000568110 -0.000126013 0.000451397 8 6 0.000021684 -0.001288573 -0.001233409 9 1 0.000298102 -0.000260560 -0.000351157 10 1 0.000305849 -0.000261084 0.000167500 11 6 -0.002461234 0.001087100 -0.000087792 12 1 -0.000195383 0.000198645 -0.000006163 13 1 -0.001267432 0.000123626 0.000002387 14 1 -0.000570856 -0.000125644 -0.000446994 15 6 -0.009233022 0.000525508 -0.000331877 16 6 0.009235805 0.000528311 0.000327087 ------------------------------------------------------------------- Cartesian Forces: Max 0.009235805 RMS 0.002028944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000095231 Magnitude of corrector gradient = 0.0141220147 Magnitude of analytic gradient = 0.0140569393 Magnitude of difference = 0.0026849253 Angle between gradients (degrees)= 10.9318 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 0.751367 1.207382 0.229070 2 1 0 1.228446 2.106866 -0.142648 3 1 0 0.782705 1.235214 1.311678 4 6 0 1.451065 -0.021877 -0.288900 5 1 0 1.918774 0.062707 -1.254211 6 1 0 1.856416 -2.068357 -0.106405 7 1 0 0.947098 -1.311288 1.278560 8 6 0 -0.751548 1.207271 -0.229068 9 1 0 -1.228762 2.106683 0.142651 10 1 0 -0.782888 1.235101 -1.311675 11 6 0 -1.451062 -0.022094 0.288900 12 1 0 -1.918785 0.062420 1.254211 13 1 0 -1.856104 -2.068634 0.106402 14 1 0 -0.946911 -1.311426 -1.278562 15 6 0 -1.417044 -1.187490 -0.322942 16 6 0 1.417223 -1.187280 0.322940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083904 0.000000 3 H 1.083419 1.753147 0.000000 4 C 1.506303 2.145343 2.142157 0.000000 5 H 2.207543 2.427079 3.041252 1.075979 0.000000 6 H 3.473348 4.222339 3.751986 2.094205 2.421318 7 H 2.735588 3.712515 2.552019 2.091290 3.040879 8 C 1.571192 2.176491 2.174537 2.523072 3.080839 9 H 2.176493 2.473715 2.484367 3.449417 4.004503 10 H 2.174536 2.484364 3.055007 2.759821 2.945639 11 C 2.523071 3.449415 2.759822 2.959087 3.707314 12 H 3.080839 4.004502 2.945641 3.707315 4.584653 13 H 4.188823 5.197237 4.396751 3.909327 4.543521 14 H 3.391386 4.207992 4.023220 2.897008 3.178205 15 C 3.277520 4.228936 3.657920 3.096104 3.682111 16 C 2.487284 3.332237 2.692340 1.316684 2.073987 6 7 8 9 10 6 H 0.000000 7 H 1.821577 0.000000 8 C 4.188826 3.391384 0.000000 9 H 5.197240 4.207990 1.083905 0.000000 10 H 4.396753 4.023216 1.083418 1.753147 0.000000 11 C 3.909331 2.897002 1.506303 2.145343 2.142157 12 H 4.543526 3.178200 2.207543 2.427078 3.041252 13 H 3.718614 3.131368 3.473347 4.222338 3.751986 14 H 3.131380 3.182160 2.735588 3.712513 2.552019 15 C 3.396815 2.858199 2.487283 3.332237 2.692340 16 C 1.074023 1.072197 3.277523 4.228939 3.657921 11 12 13 14 15 11 C 0.000000 12 H 1.075980 0.000000 13 H 2.094204 2.421318 0.000000 14 H 2.091288 3.040877 1.821571 0.000000 15 C 1.316684 2.073989 1.074023 1.072192 0.000000 16 C 3.096107 3.682114 3.396814 2.858208 2.906929 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6543969 3.4032335 2.2379445 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 227.2207848814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.681622686 A.U. after 8 cycles Convg = 0.8847D-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 -0.001379980 -0.001516989 0.000794875 2 1 0.000146940 0.000131216 0.000259344 3 1 -0.000039586 -0.000259635 0.000302574 4 6 0.002735608 0.000337359 0.000343460 5 1 0.000223331 0.000250271 -0.000000902 6 1 0.001086856 0.000307410 0.000089002 7 1 0.000933753 -0.000118237 -0.000123494 8 6 0.001380064 -0.001516618 -0.000794352 9 1 -0.000146656 0.000131035 -0.000259420 10 1 0.000039426 -0.000259687 -0.000302992 11 6 -0.002735612 0.000336374 -0.000344000 12 1 -0.000223015 0.000250006 0.000000839 13 1 -0.001086988 0.000307155 -0.000088910 14 1 -0.000931352 -0.000118685 0.000120188 15 6 -0.009013155 0.000869343 -0.000582378 16 6 0.009010367 0.000869681 0.000586165 ------------------------------------------------------------------- Cartesian Forces: Max 0.009013155 RMS 0.002014762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000042552 Magnitude of corrector gradient = 0.0139197259 Magnitude of analytic gradient = 0.0139586784 Magnitude of difference = 0.0017539363 Angle between gradients (degrees)= 7.2124 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 = 0.31354 NET REACTION COORDINATE UP TO THIS POINT = 5.34033 # 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 0.746947 1.203394 0.231982 2 1 0 1.229044 2.105951 -0.130672 3 1 0 0.778077 1.224787 1.316014 4 6 0 1.459129 -0.020372 -0.288362 5 1 0 1.926413 0.072051 -1.253386 6 1 0 1.897301 -2.058802 -0.105310 7 1 0 0.977643 -1.316824 1.278930 8 6 0 -0.747127 1.203284 -0.231980 9 1 0 -1.229355 2.105768 0.130677 10 1 0 -0.778263 1.224675 -1.316013 11 6 0 -1.459128 -0.020590 0.288360 12 1 0 -1.926425 0.071759 1.253384 13 1 0 -1.896997 -2.059086 0.105304 14 1 0 -0.977421 -1.316967 -1.278934 15 6 0 -1.444804 -1.185175 -0.324284 16 6 0 1.444980 -1.184961 0.324284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085608 0.000000 3 H 1.084689 1.752918 0.000000 4 C 1.508498 2.144541 2.142026 0.000000 5 H 2.208483 2.425605 3.041265 1.076182 0.000000 6 H 3.475486 4.218102 3.748971 2.093012 2.420632 7 H 2.738762 3.710198 2.549704 2.090220 3.040027 8 C 1.564455 2.174931 2.173246 2.523505 3.077462 9 H 2.174928 2.472252 2.492175 3.453117 4.001313 10 H 2.173249 2.492180 3.057738 2.759010 2.940704 11 C 2.523505 3.453119 2.759008 2.974698 3.721216 12 H 3.077463 4.001317 2.940702 3.721216 4.596549 13 H 4.201221 5.212998 4.405186 3.946506 4.583257 14 H 3.407129 4.231236 4.034358 2.932434 3.219048 15 C 3.289143 4.244815 3.666019 3.129039 3.716039 16 C 2.489982 3.329221 2.689828 1.315979 2.073861 6 7 8 9 10 6 H 0.000000 7 H 1.820007 0.000000 8 C 4.201220 3.407143 0.000000 9 H 5.212995 4.231248 1.085607 0.000000 10 H 4.405187 4.034372 1.084691 1.752918 0.000000 11 C 3.946505 2.932457 1.508498 2.144541 2.142026 12 H 4.583255 3.219072 2.208484 2.425607 3.041265 13 H 3.800139 3.192476 3.475488 4.218104 3.748972 14 H 3.192451 3.219463 2.738761 3.710201 2.549702 15 C 3.461335 2.907898 2.489982 3.329221 2.689829 16 C 1.073659 1.071048 3.289145 4.244815 3.666024 11 12 13 14 15 11 C 0.000000 12 H 1.076182 0.000000 13 H 2.093014 2.420631 0.000000 14 H 2.090226 3.040034 1.820021 0.000000 15 C 1.315977 2.073856 1.073660 1.071062 0.000000 16 C 3.129040 3.716039 3.461337 2.907879 2.961670 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6729895 3.3392453 2.2150394 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 226.7276062917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682936432 A.U. after 10 cycles Convg = 0.6708D-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 0.001872280 -0.001079553 0.001732029 2 1 -0.000692145 -0.000574756 0.000422735 3 1 -0.000528907 -0.000270704 -0.000443099 4 6 0.001936126 0.001390417 0.000020420 5 1 0.000047584 0.000144098 0.000053801 6 1 0.001201422 0.000109538 -0.000034162 7 1 0.000252326 -0.000103830 0.000755488 8 6 -0.001871529 -0.001080539 -0.001733422 9 1 0.000691552 -0.000574139 -0.000422469 10 1 0.000529228 -0.000270532 0.000444176 11 6 -0.001936481 0.001391771 -0.000018621 12 1 -0.000048300 0.000144727 -0.000053650 13 1 -0.001201094 0.000109822 0.000033803 14 1 -0.000258216 -0.000103162 -0.000746511 15 6 -0.008266410 0.000381197 0.000118499 16 6 0.008272564 0.000385645 -0.000129019 ------------------------------------------------------------------- Cartesian Forces: Max 0.008272564 RMS 0.001888163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749757 1.202996 0.232586 2 1 0 1.225431 2.105860 -0.131589 3 1 0 0.775580 1.224752 1.315199 4 6 0 1.458941 -0.019796 -0.288367 5 1 0 1.925612 0.071732 -1.253557 6 1 0 1.899465 -2.058811 -0.104454 7 1 0 0.975529 -1.316202 1.280051 8 6 0 -0.749937 1.202885 -0.232584 9 1 0 -1.225746 2.105678 0.131593 10 1 0 -0.775762 1.224640 -1.315197 11 6 0 -1.458938 -0.020013 0.288367 12 1 0 -1.925625 0.071444 1.253557 13 1 0 -1.899155 -2.059094 0.104451 14 1 0 -0.975344 -1.316344 -1.280051 15 6 0 -1.444684 -1.185365 -0.324392 16 6 0 1.444862 -1.185151 0.324389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083537 0.000000 3 H 1.083140 1.752688 0.000000 4 C 1.506503 2.144183 2.141799 0.000000 5 H 2.207038 2.426262 3.041470 1.075989 0.000000 6 H 3.474883 4.218951 3.749709 2.094151 2.420813 7 H 2.737611 3.710214 2.549051 2.091480 3.041083 8 C 1.570180 2.174314 2.173318 2.525312 3.079035 9 H 2.174315 2.465265 2.486415 3.449862 3.998329 10 H 2.173317 2.486413 3.053792 2.756247 2.937758 11 C 2.525311 3.449860 2.756247 2.974330 3.720367 12 H 3.079036 3.998328 2.937759 3.720368 4.595394 13 H 4.204092 5.212063 4.404971 3.948399 4.584043 14 H 3.407509 4.227748 4.032149 2.930907 3.216054 15 C 3.290906 4.242505 3.664218 3.129039 3.715176 16 C 2.488944 3.329688 2.690218 1.316708 2.073834 6 7 8 9 10 6 H 0.000000 7 H 1.822630 0.000000 8 C 4.204094 3.407506 0.000000 9 H 5.212066 4.227745 1.083538 0.000000 10 H 4.404973 4.032147 1.083139 1.752688 0.000000 11 C 3.948402 2.930900 1.506503 2.144183 2.141799 12 H 4.584048 3.216048 2.207037 2.426261 3.041470 13 H 3.804360 3.193389 3.474882 4.218951 3.749709 14 H 3.193402 3.218700 2.737610 3.710212 2.549051 15 C 3.463324 2.906680 2.488944 3.329688 2.690218 16 C 1.074176 1.072724 3.290908 4.242508 3.664220 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 2.094151 2.420814 0.000000 14 H 2.091476 3.041078 1.822621 0.000000 15 C 1.316709 2.073837 1.074175 1.072715 0.000000 16 C 3.129042 3.715181 3.463323 2.906689 2.961485 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6733198 3.3377728 2.2146476 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 226.7066163024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682943792 A.U. after 9 cycles Convg = 0.1950D-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 -0.001891556 -0.001667747 0.000691058 2 1 0.000387682 0.000371839 0.000199804 3 1 0.000059418 -0.000240985 0.000525138 4 6 0.002527372 0.000148571 0.000456474 5 1 0.000186474 0.000232928 -0.000043312 6 1 0.000801239 0.000383136 0.000108152 7 1 0.000976671 -0.000086397 -0.000327837 8 6 0.001891515 -0.001667105 -0.000690583 9 1 -0.000387438 0.000371566 -0.000199919 10 1 -0.000059480 -0.000241052 -0.000525496 11 6 -0.002527262 0.000146986 -0.000457316 12 1 -0.000186118 0.000232565 0.000043191 13 1 -0.000801445 0.000382804 -0.000107886 14 1 -0.000972945 -0.000087172 0.000322133 15 6 -0.007869382 0.000860529 -0.000480681 16 6 0.007865255 0.000859536 0.000487080 ------------------------------------------------------------------- Cartesian Forces: Max 0.007869382 RMS 0.001813634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000259656 Magnitude of corrector gradient = 0.0125895126 Magnitude of analytic gradient = 0.0125652235 Magnitude of difference = 0.0043812767 Angle between gradients (degrees)= 20.0608 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747862 1.203136 0.232328 2 1 0 1.228382 2.105930 -0.130249 3 1 0 0.777268 1.224288 1.316038 4 6 0 1.459087 -0.020179 -0.288360 5 1 0 1.925558 0.071950 -1.253725 6 1 0 1.897431 -2.058572 -0.105469 7 1 0 0.977910 -1.316348 1.279469 8 6 0 -0.748042 1.203026 -0.232326 9 1 0 -1.228695 2.105747 0.130254 10 1 0 -0.777452 1.224175 -1.316036 11 6 0 -1.459085 -0.020397 0.288359 12 1 0 -1.925570 0.071660 1.253724 13 1 0 -1.897124 -2.058856 0.105464 14 1 0 -0.977699 -1.316491 -1.279471 15 6 0 -1.444608 -1.185111 -0.324109 16 6 0 1.444785 -1.184897 0.324108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085080 0.000000 3 H 1.084314 1.752867 0.000000 4 C 1.507799 2.144426 2.141884 0.000000 5 H 2.207919 2.425969 3.041403 1.076110 0.000000 6 H 3.474818 4.217976 3.748682 2.092998 2.420415 7 H 2.738106 3.709721 2.548808 2.090377 3.040145 8 C 1.566407 2.175295 2.173581 2.524042 3.077454 9 H 2.175294 2.470848 2.491374 3.452387 4.000130 10 H 2.173582 2.491376 3.056954 2.758014 2.939008 11 C 2.524042 3.452388 2.758013 2.974615 3.720532 12 H 3.077454 4.000132 2.939009 3.720533 4.595486 13 H 4.201504 5.212465 4.404190 3.946575 4.582644 14 H 3.407583 4.230895 4.033873 2.932687 3.218281 15 C 3.289418 4.244221 3.664972 3.128864 3.715159 16 C 2.489343 3.329086 2.689549 1.316013 2.073732 6 7 8 9 10 6 H 0.000000 7 H 1.820568 0.000000 8 C 4.201504 3.407591 0.000000 9 H 5.212465 4.230903 1.085080 0.000000 10 H 4.404192 4.033882 1.084315 1.752867 0.000000 11 C 3.946576 2.932701 1.507800 2.144427 2.141884 12 H 4.582645 3.218296 2.207919 2.425970 3.041402 13 H 3.800413 3.193028 3.474819 4.217977 3.748682 14 H 3.193013 3.220649 2.738106 3.709722 2.548808 15 C 3.461208 2.908141 2.489343 3.329086 2.689550 16 C 1.073654 1.071432 3.289420 4.244222 3.664975 11 12 13 14 15 11 C 0.000000 12 H 1.076109 0.000000 13 H 2.092999 2.420415 0.000000 14 H 2.090380 3.040148 1.820575 0.000000 15 C 1.316012 2.073730 1.073654 1.071439 0.000000 16 C 3.128866 3.715161 3.461209 2.908128 2.961212 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738796 3.3389919 2.2152289 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 226.7322189916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682944335 A.U. after 9 cycles Convg = 0.5303D-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 0.000710323 -0.001142411 0.001477864 2 1 -0.000438924 -0.000336861 0.000350906 3 1 -0.000379092 -0.000262176 -0.000211154 4 6 0.002031513 0.001191368 0.000010956 5 1 0.000101386 0.000169389 0.000016286 6 1 0.001121584 0.000079674 -0.000033807 7 1 0.000386091 -0.000117886 0.000490400 8 6 -0.000709860 -0.001142781 -0.001478109 9 1 0.000438761 -0.000336678 -0.000350834 10 1 0.000379203 -0.000262087 0.000211360 11 6 -0.002031816 0.001191918 -0.000010124 12 1 -0.000101765 0.000169699 -0.000016245 13 1 -0.001121494 0.000079659 0.000033651 14 1 -0.000389046 -0.000117555 -0.000486087 15 6 -0.008240808 0.000416924 -0.000159276 16 6 0.008243944 0.000419804 0.000154214 ------------------------------------------------------------------- Cartesian Forces: Max 0.008243944 RMS 0.001826560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000138607 Magnitude of corrector gradient = 0.0124702737 Magnitude of analytic gradient = 0.0126547761 Magnitude of difference = 0.0032334867 Angle between gradients (degrees)= 14.7646 Pt 18 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748974 1.203040 0.232535 2 1 0 1.226223 2.105826 -0.131034 3 1 0 0.775921 1.224552 1.315480 4 6 0 1.458880 -0.019859 -0.288409 5 1 0 1.925174 0.071718 -1.253820 6 1 0 1.898141 -2.058936 -0.105123 7 1 0 0.976113 -1.316214 1.280014 8 6 0 -0.749154 1.202930 -0.232533 9 1 0 -1.226537 2.105644 0.131039 10 1 0 -0.776104 1.224440 -1.315477 11 6 0 -1.458878 -0.020076 0.288409 12 1 0 -1.925188 0.071430 1.253819 13 1 0 -1.897833 -2.059219 0.105119 14 1 0 -0.975919 -1.316356 -1.280013 15 6 0 -1.444714 -1.185318 -0.324247 16 6 0 1.444892 -1.185103 0.324245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083961 0.000000 3 H 1.083493 1.752660 0.000000 4 C 1.506927 2.144162 2.141833 0.000000 5 H 2.207394 2.426268 3.041564 1.076027 0.000000 6 H 3.474922 4.218695 3.749505 2.093891 2.420728 7 H 2.737781 3.709982 2.548888 2.091304 3.040951 8 C 1.568655 2.174314 2.173169 2.524628 3.078100 9 H 2.174314 2.466722 2.487783 3.450386 3.998496 10 H 2.173169 2.487783 3.054622 2.756502 2.937597 11 C 2.524628 3.450386 2.756501 2.974227 3.720041 12 H 3.078101 3.998497 2.937598 3.720042 4.594947 13 H 4.202875 5.211823 4.404212 3.947325 4.582902 14 H 3.407406 4.228583 4.032585 2.931285 3.216174 15 C 3.290369 4.242978 3.664341 3.128967 3.714888 16 C 2.489164 3.329461 2.690076 1.316562 2.073779 6 7 8 9 10 6 H 0.000000 7 H 1.822190 0.000000 8 C 4.202877 3.407408 0.000000 9 H 5.211824 4.228584 1.083961 0.000000 10 H 4.404214 4.032588 1.083493 1.752660 0.000000 11 C 3.947327 2.931286 1.506927 2.144162 2.141833 12 H 4.582906 3.216177 2.207394 2.426267 3.041563 13 H 3.801791 3.192491 3.474922 4.218696 3.749505 14 H 3.192493 3.219343 2.737780 3.709981 2.548888 15 C 3.462066 2.907093 2.489164 3.329461 2.690076 16 C 1.073953 1.072585 3.290371 4.242980 3.664343 11 12 13 14 15 11 C 0.000000 12 H 1.076028 0.000000 13 H 2.093891 2.420728 0.000000 14 H 2.091301 3.040949 1.822186 0.000000 15 C 1.316562 2.073780 1.073953 1.072581 0.000000 16 C 3.128970 3.714892 3.462066 2.907094 2.961480 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6732884 3.3385718 2.2150117 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 226.7189684743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682946543 A.U. after 9 cycles Convg = 0.4012D-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 -0.000942907 -0.001536908 0.000964357 2 1 0.000149462 0.000190471 0.000236553 3 1 -0.000074963 -0.000252510 0.000307254 4 6 0.002384843 0.000356471 0.000353933 5 1 0.000161368 0.000232534 -0.000024831 6 1 0.000955279 0.000270595 0.000063797 7 1 0.000903505 -0.000082035 -0.000235363 8 6 0.000943036 -0.001536654 -0.000964249 9 1 -0.000149415 0.000190387 -0.000236593 10 1 0.000075010 -0.000252508 -0.000307319 11 6 -0.002384859 0.000355693 -0.000354122 12 1 -0.000161256 0.000232404 0.000024740 13 1 -0.000955333 0.000270433 -0.000063699 14 1 -0.000901962 -0.000082492 0.000232823 15 6 -0.007796254 0.000821864 -0.000512766 16 6 0.007794446 0.000822258 0.000515486 ------------------------------------------------------------------- Cartesian Forces: Max 0.007796254 RMS 0.001756576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000062367 Magnitude of corrector gradient = 0.0123511419 Magnitude of analytic gradient = 0.0121699146 Magnitude of difference = 0.0021118484 Angle between gradients (degrees)= 9.8450 Pt 18 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31227 NET REACTION COORDINATE UP TO THIS POINT = 5.65260 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744827 1.198649 0.236159 2 1 0 1.226262 2.104828 -0.117401 3 1 0 0.769538 1.212886 1.320108 4 6 0 1.467000 -0.018097 -0.287797 5 1 0 1.931502 0.081277 -1.253526 6 1 0 1.938161 -2.049221 -0.105135 7 1 0 1.008103 -1.321234 1.280903 8 6 0 -0.745006 1.198540 -0.236157 9 1 0 -1.226575 2.104646 0.117406 10 1 0 -0.769720 1.212776 -1.320105 11 6 0 -1.466999 -0.018315 0.287795 12 1 0 -1.931521 0.080987 1.253522 13 1 0 -1.937859 -2.049510 0.105129 14 1 0 -1.007885 -1.321383 -1.280899 15 6 0 -1.472200 -1.182817 -0.325123 16 6 0 1.472377 -1.182598 0.325122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085331 0.000000 3 H 1.084324 1.752309 0.000000 4 C 1.508819 2.143315 2.141759 0.000000 5 H 2.208139 2.425469 3.042086 1.076229 0.000000 6 H 3.476952 4.214626 3.746778 2.093042 2.420304 7 H 2.740550 3.706851 2.545626 2.090352 3.040236 8 C 1.562909 2.172869 2.171637 2.525043 3.073599 9 H 2.172869 2.464051 2.495234 3.453342 3.993360 10 H 2.171637 2.495235 3.056147 2.753838 2.929389 11 C 2.525044 3.453343 2.753838 2.989926 3.733015 12 H 3.073603 3.993364 2.929394 3.733019 4.605240 13 H 4.214797 5.226826 4.410148 3.984231 4.621488 14 H 3.424037 4.252536 4.043141 2.968141 3.257023 15 C 3.301761 4.258340 3.670363 3.161782 3.747673 16 C 2.491502 3.326195 2.687438 1.315964 2.073718 6 7 8 9 10 6 H 0.000000 7 H 1.821010 0.000000 8 C 4.214796 3.424050 0.000000 9 H 5.226824 4.252547 1.085331 0.000000 10 H 4.410147 4.043155 1.084324 1.752309 0.000000 11 C 3.984230 2.968163 1.508819 2.143315 2.141758 12 H 4.621491 3.257048 2.208140 2.425469 3.042085 13 H 3.881719 3.254462 3.476953 4.214628 3.746779 14 H 3.254437 3.259914 2.740548 3.706852 2.545628 15 C 3.525566 2.958104 2.491503 3.326195 2.687440 16 C 1.073830 1.071582 3.301763 4.258340 3.670366 11 12 13 14 15 11 C 0.000000 12 H 1.076229 0.000000 13 H 2.093043 2.420303 0.000000 14 H 2.090352 3.040236 1.821015 0.000000 15 C 1.315963 2.073716 1.073831 1.071586 0.000000 16 C 3.161785 3.747679 3.525570 2.958085 3.015519 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6935897 3.2762508 2.1927125 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 226.2443230637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.684105817 A.U. after 10 cycles Convg = 0.6170D-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 0.001808018 -0.001203744 0.001650151 2 1 -0.000534268 -0.000357111 0.000350624 3 1 -0.000423552 -0.000259951 -0.000155384 4 6 0.001576822 0.001256601 0.000074730 5 1 0.000000851 0.000139947 0.000037811 6 1 0.000963481 0.000210778 0.000005959 7 1 0.000268652 -0.000096398 0.000521400 8 6 -0.001807711 -0.001204244 -0.001649810 9 1 0.000534262 -0.000357037 -0.000350633 10 1 0.000423642 -0.000259882 0.000155197 11 6 -0.001577355 0.001257234 -0.000073559 12 1 -0.000001147 0.000140383 -0.000037949 13 1 -0.000963298 0.000210910 -0.000006059 14 1 -0.000270880 -0.000096386 -0.000518915 15 6 -0.007311986 0.000308180 0.000107180 16 6 0.007314469 0.000310720 -0.000110744 ------------------------------------------------------------------- Cartesian Forces: Max 0.007314469 RMS 0.001674032 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 0.747705 1.198307 0.236854 2 1 0 1.223589 2.104959 -0.118121 3 1 0 0.768209 1.212811 1.319905 4 6 0 1.466721 -0.017607 -0.287787 5 1 0 1.930509 0.081006 -1.253735 6 1 0 1.939708 -2.049147 -0.104358 7 1 0 1.006177 -1.320727 1.281715 8 6 0 -0.747884 1.198196 -0.236852 9 1 0 -1.223902 2.104777 0.118126 10 1 0 -0.768391 1.212701 -1.319902 11 6 0 -1.466720 -0.017825 0.287787 12 1 0 -1.930527 0.080719 1.253732 13 1 0 -1.939403 -2.049436 0.104353 14 1 0 -1.005974 -1.320877 -1.281711 15 6 0 -1.472177 -1.182994 -0.325283 16 6 0 1.472356 -1.182775 0.325281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083739 0.000000 3 H 1.083342 1.752488 0.000000 4 C 1.506877 2.143171 2.141616 0.000000 5 H 2.206636 2.426054 3.042292 1.076048 0.000000 6 H 3.476097 4.215401 3.747173 2.093924 2.420476 7 H 2.739357 3.707038 2.544976 2.091306 3.041012 8 C 1.568816 2.173251 2.173072 2.526905 3.075053 9 H 2.173251 2.458867 2.491663 3.450903 3.990984 10 H 2.173073 2.491664 3.054459 2.752207 2.927315 11 C 2.526905 3.450903 2.752207 2.989375 3.731919 12 H 3.075056 3.990987 2.927318 3.731923 4.603801 13 H 4.217337 5.226184 4.410327 3.985446 4.621623 14 H 3.424576 4.249852 4.041746 2.966584 3.254073 15 C 3.303705 4.256842 3.669585 3.161749 3.746731 16 C 2.490479 3.326812 2.687737 1.316625 2.073725 6 7 8 9 10 6 H 0.000000 7 H 1.822985 0.000000 8 C 4.217338 3.424580 0.000000 9 H 5.226185 4.249855 1.083739 0.000000 10 H 4.410329 4.041752 1.083342 1.752488 0.000000 11 C 3.985448 2.966592 1.506877 2.143171 2.141616 12 H 4.621629 3.254084 2.206636 2.426052 3.042291 13 H 3.884721 3.254786 3.476097 4.215402 3.747173 14 H 3.254778 3.258820 2.739356 3.707039 2.544979 15 C 3.527037 2.956967 2.490479 3.326813 2.687738 16 C 1.074062 1.072902 3.303707 4.256843 3.669588 11 12 13 14 15 11 C 0.000000 12 H 1.076048 0.000000 13 H 2.093924 2.420477 0.000000 14 H 2.091305 3.041010 1.822982 0.000000 15 C 1.316625 2.073727 1.074062 1.072899 0.000000 16 C 3.161753 3.746738 3.527039 2.956961 3.015544 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936222 3.2746465 2.1922297 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 226.2146578087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.684111121 A.U. after 9 cycles Convg = 0.6271D-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 -0.001778246 -0.001533063 0.000754409 2 1 0.000329830 0.000333922 0.000199591 3 1 -0.000011684 -0.000234733 0.000421553 4 6 0.002212273 0.000114224 0.000447289 5 1 0.000128746 0.000206356 -0.000056915 6 1 0.000693985 0.000322530 0.000061193 7 1 0.000877493 -0.000076980 -0.000306990 8 6 0.001778438 -0.001532661 -0.000754374 9 1 -0.000329886 0.000333838 -0.000199636 10 1 0.000011799 -0.000234725 -0.000421519 11 6 -0.002212291 0.000113279 -0.000447789 12 1 -0.000128744 0.000206228 0.000056842 13 1 -0.000694134 0.000322263 -0.000061044 14 1 -0.000876465 -0.000077285 0.000304783 15 6 -0.006857970 0.000868392 -0.000350897 16 6 0.006856856 0.000868415 0.000353503 ------------------------------------------------------------------- Cartesian Forces: Max 0.006857970 RMS 0.001595624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000202158 Magnitude of corrector gradient = 0.0111052704 Magnitude of analytic gradient = 0.0110548092 Magnitude of difference = 0.0039741600 Angle between gradients (degrees)= 20.6609 Pt 19 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745649 1.198417 0.236486 2 1 0 1.225856 2.104995 -0.117068 3 1 0 0.769082 1.212457 1.320394 4 6 0 1.466874 -0.017973 -0.287753 5 1 0 1.930497 0.081172 -1.253853 6 1 0 1.938085 -2.048893 -0.105234 7 1 0 1.008183 -1.320936 1.281133 8 6 0 -0.745828 1.198307 -0.236484 9 1 0 -1.226170 2.104813 0.117073 10 1 0 -0.769262 1.212347 -1.320392 11 6 0 -1.466873 -0.018191 0.287752 12 1 0 -1.930516 0.080884 1.253849 13 1 0 -1.937781 -2.049182 0.105229 14 1 0 -1.007975 -1.321085 -1.281130 15 6 0 -1.472090 -1.182726 -0.325023 16 6 0 1.472267 -1.182507 0.325022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085118 0.000000 3 H 1.084253 1.752588 0.000000 4 C 1.508177 2.143412 2.141731 0.000000 5 H 2.207536 2.425832 3.042276 1.076162 0.000000 6 H 3.476162 4.214522 3.746384 2.092843 2.420033 7 H 2.739955 3.706662 2.544954 2.090338 3.040184 8 C 1.564673 2.173448 2.172330 2.525473 3.073393 9 H 2.173449 2.463179 2.495057 3.452910 3.992381 10 H 2.172330 2.495056 3.056183 2.753241 2.927915 11 C 2.525473 3.452910 2.753241 2.989662 3.732096 12 H 3.073397 3.992383 2.927920 3.732100 4.603910 13 H 4.214845 5.226394 4.409310 3.983958 4.620507 14 H 3.424361 4.252419 4.042858 2.968127 3.256023 15 C 3.302045 4.258082 3.669762 3.161574 3.746700 16 C 2.490907 3.326234 2.687209 1.315927 2.073573 6 7 8 9 10 6 H 0.000000 7 H 1.821168 0.000000 8 C 4.214845 3.424368 0.000000 9 H 5.226394 4.252425 1.085119 0.000000 10 H 4.409311 4.042865 1.084252 1.752588 0.000000 11 C 3.983959 2.968139 1.508177 2.143412 2.141731 12 H 4.620512 3.256039 2.207536 2.425831 3.042275 13 H 3.881575 3.254503 3.476162 4.214522 3.746384 14 H 3.254490 3.260381 2.739954 3.706664 2.544956 15 C 3.525315 2.958139 2.490907 3.326234 2.687210 16 C 1.073653 1.071767 3.302047 4.258084 3.669764 11 12 13 14 15 11 C 0.000000 12 H 1.076162 0.000000 13 H 2.092843 2.420033 0.000000 14 H 2.090338 3.040184 1.821169 0.000000 15 C 1.315926 2.073572 1.073653 1.071768 0.000000 16 C 3.161577 3.746707 3.525317 2.958130 3.015261 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6944013 3.2761014 2.1929182 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 226.2493250754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.684111726 A.U. after 9 cycles Convg = 0.2030D-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 0.000834166 -0.001109259 0.001513217 2 1 -0.000389658 -0.000296902 0.000340726 3 1 -0.000331068 -0.000250735 -0.000131543 4 6 0.001690925 0.001163235 0.000015800 5 1 0.000061592 0.000155532 0.000005611 6 1 0.000965080 0.000085324 -0.000048928 7 1 0.000358011 -0.000102435 0.000408985 8 6 -0.000833978 -0.001109417 -0.001512997 9 1 0.000389756 -0.000296892 -0.000340748 10 1 0.000331092 -0.000250700 0.000131424 11 6 -0.001691207 0.001163407 -0.000015547 12 1 -0.000061684 0.000155607 -0.000005638 13 1 -0.000965061 0.000085216 0.000048927 14 1 -0.000358624 -0.000102420 -0.000408440 15 6 -0.007231154 0.000354386 -0.000104643 16 6 0.007231813 0.000356054 0.000103794 ------------------------------------------------------------------- Cartesian Forces: Max 0.007231813 RMS 0.001616082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000120684 Magnitude of corrector gradient = 0.0109138967 Magnitude of analytic gradient = 0.0111965472 Magnitude of difference = 0.0030916207 Angle between gradients (degrees)= 16.0091 Pt 19 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746914 1.198315 0.236752 2 1 0 1.223984 2.104920 -0.117788 3 1 0 0.768156 1.212722 1.320035 4 6 0 1.466642 -0.017637 -0.287799 5 1 0 1.930214 0.080996 -1.253900 6 1 0 1.938960 -2.049180 -0.104825 7 1 0 1.006553 -1.320822 1.281622 8 6 0 -0.747093 1.198204 -0.236750 9 1 0 -1.224297 2.104738 0.117792 10 1 0 -0.768338 1.212611 -1.320033 11 6 0 -1.466641 -0.017856 0.287798 12 1 0 -1.930232 0.080707 1.253897 13 1 0 -1.938655 -2.049469 0.104820 14 1 0 -1.006347 -1.320971 -1.281620 15 6 0 -1.472176 -1.182950 -0.325177 16 6 0 1.472354 -1.182731 0.325176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084079 0.000000 3 H 1.083587 1.752464 0.000000 4 C 1.507217 2.143137 2.141681 0.000000 5 H 2.206954 2.426063 3.042421 1.076094 0.000000 6 H 3.476186 4.215200 3.747134 2.093736 2.420351 7 H 2.739565 3.706930 2.545025 2.091185 3.040907 8 C 1.567246 2.172885 2.172503 2.526163 3.074203 9 H 2.172885 2.459589 2.492178 3.451107 3.990992 10 H 2.172503 2.492179 3.054631 2.752118 2.926963 11 C 2.526163 3.451107 2.752118 2.989225 3.731653 12 H 3.074206 3.990994 2.926966 3.731656 4.603487 13 H 4.216371 5.225973 4.409701 3.984789 4.620947 14 H 3.424350 4.250366 4.041914 2.966822 3.254177 15 C 3.303112 4.257039 3.669476 3.161646 3.746511 16 C 2.490675 3.326643 2.687719 1.316516 2.073674 6 7 8 9 10 6 H 0.000000 7 H 1.822669 0.000000 8 C 4.216371 3.424356 0.000000 9 H 5.225973 4.250371 1.084079 0.000000 10 H 4.409702 4.041921 1.083587 1.752464 0.000000 11 C 3.984790 2.966832 1.507217 2.143137 2.141681 12 H 4.620952 3.254191 2.206954 2.426062 3.042420 13 H 3.883278 3.254234 3.476186 4.215200 3.747134 14 H 3.254223 3.259137 2.739564 3.706931 2.545027 15 C 3.526295 2.957179 2.490675 3.326644 2.687720 16 C 1.073944 1.072767 3.303113 4.257040 3.669479 11 12 13 14 15 11 C 0.000000 12 H 1.076094 0.000000 13 H 2.093736 2.420351 0.000000 14 H 2.091184 3.040906 1.822669 0.000000 15 C 1.316516 2.073674 1.073944 1.072767 0.000000 16 C 3.161649 3.746518 3.526297 2.957171 3.015496 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937455 3.2755048 2.1926250 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 226.2304876606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.684113882 A.U. after 8 cycles Convg = 0.8246D-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 -0.000912186 -0.001420591 0.001010480 2 1 0.000155427 0.000187641 0.000236814 3 1 -0.000081725 -0.000247633 0.000276588 4 6 0.002095932 0.000260983 0.000365570 5 1 0.000108178 0.000211954 -0.000028744 6 1 0.000787178 0.000263834 0.000040715 7 1 0.000811504 -0.000074363 -0.000219530 8 6 0.000912475 -0.001420485 -0.001010553 9 1 -0.000155528 0.000187662 -0.000236811 10 1 0.000081819 -0.000247608 -0.000276499 11 6 -0.002096013 0.000260573 -0.000365605 12 1 -0.000108281 0.000211972 0.000028757 13 1 -0.000787176 0.000263734 -0.000040692 14 1 -0.000811635 -0.000074523 0.000219314 15 6 -0.006849109 0.000817955 -0.000344535 16 6 0.006849139 0.000818897 0.000344732 ------------------------------------------------------------------- Cartesian Forces: Max 0.006849139 RMS 0.001553033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000059863 Magnitude of corrector gradient = 0.0109205770 Magnitude of analytic gradient = 0.0107597312 Magnitude of difference = 0.0021241262 Angle between gradients (degrees)= 11.2131 Pt 19 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746161 1.198368 0.236581 2 1 0 1.225414 2.104939 -0.117336 3 1 0 0.768893 1.212625 1.320308 4 6 0 1.466828 -0.017894 -0.287739 5 1 0 1.930307 0.081020 -1.253920 6 1 0 1.938104 -2.049068 -0.105104 7 1 0 1.007762 -1.320722 1.281311 8 6 0 -0.746340 1.198257 -0.236578 9 1 0 -1.225728 2.104756 0.117340 10 1 0 -0.769074 1.212514 -1.320306 11 6 0 -1.466827 -0.018112 0.287738 12 1 0 -1.930326 0.080732 1.253917 13 1 0 -1.937799 -2.049357 0.105100 14 1 0 -1.007558 -1.320871 -1.281309 15 6 0 -1.472112 -1.182760 -0.325080 16 6 0 1.472290 -1.182541 0.325079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084810 0.000000 3 H 1.084060 1.752557 0.000000 4 C 1.507834 2.143300 2.141753 0.000000 5 H 2.207320 2.425891 3.042378 1.076152 0.000000 6 H 3.476107 4.214718 3.746665 2.093114 2.420148 7 H 2.739655 3.706580 2.544882 2.090459 3.040290 8 C 1.565707 2.173500 2.172564 2.525817 3.073702 9 H 2.173501 2.462351 2.494302 3.452476 3.992045 10 H 2.172564 2.494302 3.055844 2.753063 2.927686 11 C 2.525818 3.452476 2.753063 2.989566 3.731898 12 H 3.073705 3.992048 2.927690 3.731901 4.603666 13 H 4.215287 5.226238 4.409471 3.984050 4.620356 14 H 3.424337 4.251726 4.042622 2.967746 3.255319 15 C 3.302418 4.257789 3.669779 3.161594 3.746511 16 C 2.490747 3.326289 2.687390 1.316047 2.073549 6 7 8 9 10 6 H 0.000000 7 H 1.821584 0.000000 8 C 4.215287 3.424342 0.000000 9 H 5.226239 4.251730 1.084810 0.000000 10 H 4.409473 4.042628 1.084060 1.752557 0.000000 11 C 3.984051 2.967755 1.507834 2.143300 2.141753 12 H 4.620361 3.255332 2.207321 2.425890 3.042378 13 H 3.881599 3.254338 3.476107 4.214719 3.746665 14 H 3.254329 3.260143 2.739654 3.706581 2.544884 15 C 3.525401 2.957922 2.490747 3.326290 2.687392 16 C 1.073736 1.072035 3.302420 4.257791 3.669781 11 12 13 14 15 11 C 0.000000 12 H 1.076152 0.000000 13 H 2.093114 2.420148 0.000000 14 H 2.090459 3.040290 1.821584 0.000000 15 C 1.316047 2.073549 1.073736 1.072034 0.000000 16 C 3.161597 3.746517 3.525403 2.957916 3.015330 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6943248 3.2758137 2.1928140 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 226.2432819311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.684113674 A.U. after 8 cycles Convg = 0.7670D-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 0.000207229 -0.001173264 0.001344735 2 1 -0.000236067 -0.000152859 0.000308602 3 1 -0.000255450 -0.000257518 -0.000016230 4 6 0.001820742 0.000935658 0.000060578 5 1 0.000073403 0.000176612 0.000001375 6 1 0.000920002 0.000143076 -0.000024291 7 1 0.000485640 -0.000105765 0.000245789 8 6 -0.000207073 -0.001173276 -0.001344597 9 1 0.000236146 -0.000152864 -0.000308624 10 1 0.000255484 -0.000257496 0.000016158 11 6 -0.001820927 0.000935454 -0.000060559 12 1 -0.000073434 0.000176604 -0.000001392 13 1 -0.000920038 0.000142898 0.000024353 14 1 -0.000485575 -0.000105878 -0.000246179 15 6 -0.007107993 0.000433774 -0.000202201 16 6 0.007107911 0.000434841 0.000202484 ------------------------------------------------------------------- Cartesian Forces: Max 0.007107993 RMS 0.001577079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027846 Magnitude of corrector gradient = 0.0107723861 Magnitude of analytic gradient = 0.0109263253 Magnitude of difference = 0.0014290354 Angle between gradients (degrees)= 7.5084 Pt 19 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: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31269 NET REACTION COORDINATE UP TO THIS POINT = 5.96529 # OF POINTS ALONG THE PATH = 19 # 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 0.746542 1.193458 0.241439 2 1 0 1.220854 2.104156 -0.104948 3 1 0 0.760333 1.201015 1.324693 4 6 0 1.474343 -0.015193 -0.287112 5 1 0 1.934694 0.090059 -1.254105 6 1 0 1.980547 -2.039644 -0.103661 7 1 0 1.035853 -1.325012 1.283789 8 6 0 -0.746720 1.193348 -0.241437 9 1 0 -1.221166 2.103975 0.104954 10 1 0 -0.760513 1.200906 -1.324691 11 6 0 -1.474342 -0.015413 0.287111 12 1 0 -1.934716 0.089771 1.254101 13 1 0 -1.980245 -2.039939 0.103656 14 1 0 -1.035645 -1.325167 -1.283786 15 6 0 -1.499796 -1.180706 -0.326485 16 6 0 1.499974 -1.180483 0.326484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083663 0.000000 3 H 1.083368 1.752603 0.000000 4 C 1.506619 2.142214 2.141702 0.000000 5 H 2.205867 2.426256 3.043607 1.076139 0.000000 6 H 3.477760 4.212863 3.745796 2.094826 2.421004 7 H 2.740965 3.704324 2.541338 2.091801 3.041587 8 C 1.569395 2.172452 2.173483 2.528988 3.071274 9 H 2.172451 2.451024 2.495884 3.451138 3.982756 10 H 2.173484 2.495886 3.054866 2.747735 2.916009 11 C 2.528988 3.451139 2.747734 3.004077 3.742726 12 H 3.071279 3.982760 2.916013 3.742731 4.611229 13 H 4.231927 5.240617 4.416501 4.023241 4.659093 14 H 3.441797 4.271030 4.051085 3.001570 3.290388 15 C 3.317413 4.270987 3.675210 3.194600 3.777704 16 C 2.492085 3.324589 2.686079 1.317216 2.074010 6 7 8 9 10 6 H 0.000000 7 H 1.824325 0.000000 8 C 4.231927 3.441805 0.000000 9 H 5.240616 4.271035 1.083663 0.000000 10 H 4.416502 4.051094 1.083368 1.752603 0.000000 11 C 4.023242 3.001582 1.506619 2.142214 2.141702 12 H 4.659099 3.290406 2.205867 2.426254 3.043606 13 H 3.966214 3.316727 3.477760 4.212863 3.745797 14 H 3.316713 3.299021 2.740964 3.704325 2.541341 15 C 3.591686 3.007212 2.492086 3.324591 2.686081 16 C 1.074305 1.073653 3.317415 4.270988 3.675214 11 12 13 14 15 11 C 0.000000 12 H 1.076139 0.000000 13 H 2.094827 2.421004 0.000000 14 H 2.091800 3.041586 1.824325 0.000000 15 C 1.317216 2.074010 1.074306 1.073652 0.000000 16 C 3.194604 3.777713 3.591691 3.007202 3.070015 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7137019 3.2122041 2.1695905 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 225.6995069982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.685127026 A.U. after 10 cycles Convg = 0.5374D-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 -0.002719093 -0.001396420 0.000526337 2 1 0.000485758 0.000380983 0.000207469 3 1 0.000050770 -0.000243377 0.000394017 4 6 0.002251860 -0.000804593 0.000778089 5 1 0.000100564 0.000205770 -0.000026736 6 1 0.000409363 0.000492941 0.000088696 7 1 0.001105155 -0.000043848 -0.000624840 8 6 0.002719443 -0.001396049 -0.000526501 9 1 -0.000485984 0.000381019 -0.000207460 10 1 -0.000050624 -0.000243362 -0.000393843 11 6 -0.002251772 -0.000805123 -0.000778237 12 1 -0.000100694 0.000205786 0.000026790 13 1 -0.000409277 0.000492981 -0.000088704 14 1 -0.001105134 -0.000044103 0.000624257 15 6 -0.005710709 0.001408359 -0.000171190 16 6 0.005710375 0.001409037 0.000171856 ------------------------------------------------------------------- Cartesian Forces: Max 0.005710709 RMS 0.001490181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743649 1.193482 0.241134 2 1 0 1.223601 2.104128 -0.103043 3 1 0 0.760650 1.200041 1.325294 4 6 0 1.474692 -0.015886 -0.286827 5 1 0 1.934650 0.090435 -1.254032 6 1 0 1.977747 -2.038716 -0.105377 7 1 0 1.039673 -1.325302 1.282813 8 6 0 -0.743827 1.193373 -0.241132 9 1 0 -1.223915 2.103946 0.103047 10 1 0 -0.760829 1.199932 -1.325292 11 6 0 -1.474692 -0.016105 0.286826 12 1 0 -1.934672 0.090148 1.254028 13 1 0 -1.977443 -2.039010 0.105373 14 1 0 -1.039470 -1.325457 -1.282810 15 6 0 -1.499259 -1.180028 -0.325896 16 6 0 1.499437 -1.179805 0.325895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085397 0.000000 3 H 1.084313 1.752667 0.000000 4 C 1.508556 2.142728 2.141791 0.000000 5 H 2.206970 2.425969 3.043423 1.076267 0.000000 6 H 3.477093 4.210925 3.744021 2.092326 2.419617 7 H 2.741715 3.703433 2.541066 2.089876 3.039881 8 C 1.563702 2.172398 2.171908 2.527097 3.068660 9 H 2.172399 2.456177 2.499886 3.453718 3.984021 10 H 2.171908 2.499885 3.056224 2.748486 2.915762 11 C 2.527098 3.453718 2.748487 3.004654 3.742887 12 H 3.068664 3.984023 2.915768 3.742892 4.611075 13 H 4.227503 5.239819 4.413255 4.020459 4.656930 14 H 3.441943 4.274973 4.052257 3.004658 3.294081 15 C 3.314470 4.271921 3.674010 3.193922 3.777201 16 C 2.492167 3.323295 2.684823 1.315579 2.073425 6 7 8 9 10 6 H 0.000000 7 H 1.820993 0.000000 8 C 4.227504 3.441947 0.000000 9 H 5.239821 4.274976 1.085397 0.000000 10 H 4.413256 4.052262 1.084313 1.752667 0.000000 11 C 4.020461 3.004665 1.508556 2.142727 2.141792 12 H 4.656937 3.294094 2.206971 2.425967 3.043422 13 H 3.960801 3.316434 3.477092 4.210925 3.744021 14 H 3.316426 3.302311 2.741715 3.703434 2.541070 15 C 3.588251 3.009190 2.492167 3.323296 2.684824 16 C 1.073547 1.071562 3.314472 4.271923 3.674012 11 12 13 14 15 11 C 0.000000 12 H 1.076267 0.000000 13 H 2.092325 2.419618 0.000000 14 H 2.089875 3.039880 1.820990 0.000000 15 C 1.315579 2.073425 1.073547 1.071560 0.000000 16 C 3.193926 3.777210 3.588253 3.009185 3.068714 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7165139 3.2148316 2.1710765 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 225.7826726717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.685134234 A.U. after 9 cycles Convg = 0.2274D-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 0.000817268 -0.000962888 0.001451420 2 1 -0.000418412 -0.000408474 0.000383090 3 1 -0.000315066 -0.000232712 -0.000151250 4 6 0.001316195 0.001548934 -0.000156764 5 1 0.000015830 0.000100962 0.000032391 6 1 0.000848361 0.000014835 -0.000118261 7 1 0.000135241 -0.000101861 0.000678625 8 6 -0.000817273 -0.000962878 -0.001451148 9 1 0.000418636 -0.000408536 -0.000383142 10 1 0.000315064 -0.000232697 0.000151066 11 6 -0.001316435 0.001548677 0.000156498 12 1 -0.000015739 0.000100843 -0.000032415 13 1 -0.000848511 0.000014491 0.000118428 14 1 -0.000134572 -0.000101927 -0.000679840 15 6 -0.006555788 0.000041333 0.000061909 16 6 0.006555201 0.000041899 -0.000060606 ------------------------------------------------------------------- Cartesian Forces: Max 0.006555788 RMS 0.001482367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000261031 Magnitude of corrector gradient = 0.0098336490 Magnitude of analytic gradient = 0.0102701389 Magnitude of difference = 0.0044825903 Angle between gradients (degrees)= 25.6490 Pt 20 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745654 1.193356 0.241663 2 1 0 1.221561 2.104085 -0.103601 3 1 0 0.759864 1.200223 1.325099 4 6 0 1.474200 -0.015240 -0.286937 5 1 0 1.934134 0.090193 -1.254083 6 1 0 1.979363 -2.039158 -0.104713 7 1 0 1.036974 -1.325223 1.283719 8 6 0 -0.745832 1.193246 -0.241660 9 1 0 -1.221873 2.103903 0.103607 10 1 0 -0.760044 1.200114 -1.325097 11 6 0 -1.474200 -0.015459 0.286936 12 1 0 -1.934155 0.089904 1.254079 13 1 0 -1.979060 -2.039452 0.104708 14 1 0 -1.036762 -1.325377 -1.283717 15 6 0 -1.499497 -1.180513 -0.326234 16 6 0 1.499674 -1.180289 0.326233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084030 0.000000 3 H 1.083551 1.752517 0.000000 4 C 1.506951 2.142189 2.141562 0.000000 5 H 2.206062 2.426341 3.043560 1.076116 0.000000 6 H 3.477234 4.211974 3.745014 2.093953 2.420172 7 H 2.741165 3.703901 2.540941 2.091455 3.041174 8 C 1.567842 2.172400 2.172994 2.528049 3.069844 9 H 2.172399 2.452204 2.497191 3.451391 3.982302 10 H 2.172995 2.497193 3.055104 2.747127 2.914715 11 C 2.528049 3.451393 2.747127 3.003730 3.742010 12 H 3.069848 3.982306 2.914719 3.742014 4.610264 13 H 4.230115 5.239873 4.414358 4.021919 4.657767 14 H 3.442064 4.272459 4.051228 3.002493 3.291040 15 C 3.316392 4.271100 3.674168 3.194100 3.776958 16 C 2.491965 3.324036 2.685497 1.316802 2.073711 6 7 8 9 10 6 H 0.000000 7 H 1.823607 0.000000 8 C 4.230115 3.442072 0.000000 9 H 5.239872 4.272465 1.084030 0.000000 10 H 4.414359 4.051237 1.083552 1.752517 0.000000 11 C 4.021919 3.002507 1.506951 2.142190 2.141562 12 H 4.657772 3.291058 2.206062 2.426340 3.043559 13 H 3.963959 3.316120 3.477235 4.211975 3.745015 14 H 3.316104 3.300320 2.741165 3.703903 2.540943 15 C 3.590098 3.007752 2.491965 3.324037 2.685498 16 C 1.073997 1.073256 3.316394 4.271101 3.674171 11 12 13 14 15 11 C 0.000000 12 H 1.076116 0.000000 13 H 2.093953 2.420171 0.000000 14 H 2.091456 3.041175 1.823610 0.000000 15 C 1.316801 2.073710 1.073997 1.073258 0.000000 16 C 3.194104 3.776966 3.590102 3.007740 3.069322 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7148526 3.2136905 2.1704732 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 225.7376725127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.685135192 A.U. after 9 cycles Convg = 0.4102D-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 -0.001814859 -0.001261404 0.000748702 2 1 0.000273496 0.000227290 0.000232069 3 1 -0.000044711 -0.000236546 0.000296202 4 6 0.002034268 -0.000290078 0.000573652 5 1 0.000093955 0.000204229 -0.000050467 6 1 0.000558964 0.000286138 0.000033064 7 1 0.000900904 -0.000051853 -0.000391148 8 6 0.001815241 -0.001261240 -0.000748876 9 1 -0.000273716 0.000227360 -0.000232039 10 1 0.000044828 -0.000236507 -0.000296050 11 6 -0.002034265 -0.000290136 -0.000573443 12 1 -0.000094170 0.000204357 0.000050543 13 1 -0.000558834 0.000286195 -0.000033165 14 1 -0.000902054 -0.000051840 0.000392560 15 6 -0.005865744 0.001121271 -0.000207716 16 6 0.005866697 0.001122765 0.000206112 ------------------------------------------------------------------- Cartesian Forces: Max 0.005866697 RMS 0.001406163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000141791 Magnitude of corrector gradient = 0.0096952704 Magnitude of analytic gradient = 0.0097421851 Magnitude of difference = 0.0033425909 Angle between gradients (degrees)= 19.8024 Pt 20 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744299 1.193458 0.241288 2 1 0 1.223303 2.104017 -0.103153 3 1 0 0.760536 1.200160 1.325265 4 6 0 1.474535 -0.015738 -0.286810 5 1 0 1.934267 0.090202 -1.254116 6 1 0 1.977706 -2.039020 -0.105154 7 1 0 1.038763 -1.325014 1.283165 8 6 0 -0.744478 1.193348 -0.241286 9 1 0 -1.223617 2.103835 0.103158 10 1 0 -0.760715 1.200050 -1.325262 11 6 0 -1.474535 -0.015958 0.286809 12 1 0 -1.934288 0.089915 1.254113 13 1 0 -1.977402 -2.039314 0.105150 14 1 0 -1.038562 -1.325168 -1.283163 15 6 0 -1.499330 -1.180138 -0.326048 16 6 0 1.499509 -1.179915 0.326046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084990 0.000000 3 H 1.084119 1.752567 0.000000 4 C 1.508074 2.142478 2.141725 0.000000 5 H 2.206678 2.426033 3.043494 1.076224 0.000000 6 H 3.477100 4.211162 3.744314 2.092809 2.419832 7 H 2.741334 3.703267 2.540804 2.090196 3.040158 8 C 1.565035 2.172685 2.172371 2.527445 3.068946 9 H 2.172686 2.455602 2.499408 3.453215 3.983609 10 H 2.172370 2.499407 3.056059 2.748248 2.915433 11 C 2.527446 3.453215 2.748249 3.004339 3.742412 12 H 3.068949 3.983611 2.915439 3.742416 4.610524 13 H 4.228121 5.239761 4.413522 4.020493 4.656565 14 H 3.441805 4.274081 4.051904 3.003828 3.292693 15 C 3.315072 4.271779 3.674187 3.193939 3.776859 16 C 2.492072 3.323359 2.685009 1.315874 2.073433 6 7 8 9 10 6 H 0.000000 7 H 1.821771 0.000000 8 C 4.228122 3.441808 0.000000 9 H 5.239763 4.274083 1.084990 0.000000 10 H 4.413524 4.051908 1.084119 1.752566 0.000000 11 C 4.020495 3.003834 1.508074 2.142478 2.141725 12 H 4.656572 3.292703 2.206679 2.426031 3.043493 13 H 3.960696 3.315900 3.477100 4.211162 3.744314 14 H 3.315896 3.301714 2.741335 3.703268 2.540807 15 C 3.588350 3.008732 2.492072 3.323359 2.685010 16 C 1.073624 1.072109 3.315074 4.271780 3.674189 11 12 13 14 15 11 C 0.000000 12 H 1.076224 0.000000 13 H 2.092808 2.419833 0.000000 14 H 2.090195 3.040156 1.821767 0.000000 15 C 1.315874 2.073434 1.073623 1.072106 0.000000 16 C 3.193942 3.776868 3.588352 3.008730 3.068919 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7160711 3.2145390 2.1709401 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 225.7708170944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.685137329 A.U. after 8 cycles Convg = 0.8448D-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 0.000017419 -0.001044714 0.001274644 2 1 -0.000245316 -0.000208662 0.000324592 3 1 -0.000247206 -0.000240678 -0.000037803 4 6 0.001527651 0.001057515 -0.000013543 5 1 0.000043266 0.000138603 0.000007741 6 1 0.000803085 0.000076564 -0.000085318 7 1 0.000392025 -0.000098028 0.000342162 8 6 -0.000017428 -0.001044571 -0.001274457 9 1 0.000245492 -0.000208722 -0.000324640 10 1 0.000247220 -0.000240671 0.000037676 11 6 -0.001527792 0.001057007 0.000013211 12 1 -0.000043123 0.000138439 -0.000007785 13 1 -0.000803209 0.000076269 0.000085484 14 1 -0.000390855 -0.000098261 -0.000344085 15 6 -0.006262018 0.000319852 -0.000111455 16 6 0.006260790 0.000320059 0.000113575 ------------------------------------------------------------------- Cartesian Forces: Max 0.006262018 RMS 0.001396091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070091 Magnitude of corrector gradient = 0.0095680155 Magnitude of analytic gradient = 0.0096724027 Magnitude of difference = 0.0023167382 Angle between gradients (degrees)= 13.8176 Pt 20 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745186 1.193379 0.241502 2 1 0 1.221925 2.104016 -0.103614 3 1 0 0.760062 1.200304 1.325104 4 6 0 1.474288 -0.015379 -0.286914 5 1 0 1.934005 0.090100 -1.254194 6 1 0 1.978575 -2.039262 -0.104872 7 1 0 1.037557 -1.325061 1.283608 8 6 0 -0.745365 1.193269 -0.241499 9 1 0 -1.222238 2.103834 0.103619 10 1 0 -0.760242 1.200195 -1.325101 11 6 0 -1.474288 -0.015598 0.286913 12 1 0 -1.934026 0.089811 1.254190 13 1 0 -1.978273 -2.039557 0.104868 14 1 0 -1.037347 -1.325216 -1.283607 15 6 0 -1.499411 -1.180400 -0.326205 16 6 0 1.499589 -1.180177 0.326204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084271 0.000000 3 H 1.083726 1.752498 0.000000 4 C 1.507285 2.142223 2.141636 0.000000 5 H 2.206269 2.426263 3.043595 1.076149 0.000000 6 H 3.477239 4.211802 3.744916 2.093693 2.420146 7 H 2.741169 3.703640 2.540904 2.091062 3.040845 8 C 1.566854 2.172257 2.172695 2.527796 3.069455 9 H 2.172256 2.452932 2.497579 3.451787 3.982544 10 H 2.172695 2.497580 3.055308 2.747467 2.914842 11 C 2.527796 3.451788 2.747467 3.003894 3.742011 12 H 3.069459 3.982547 2.914847 3.742014 4.610169 13 H 4.229394 5.239649 4.414085 4.021314 4.657081 14 H 3.441904 4.272741 4.051456 3.002895 3.291339 15 C 3.315921 4.271136 3.674205 3.194011 3.776729 16 C 2.492000 3.323817 2.685403 1.316551 2.073638 6 7 8 9 10 6 H 0.000000 7 H 1.823040 0.000000 8 C 4.229394 3.441911 0.000000 9 H 5.239649 4.272747 1.084271 0.000000 10 H 4.414086 4.051464 1.083726 1.752498 0.000000 11 C 4.021315 3.002909 1.507285 2.142223 2.141636 12 H 4.657086 3.291357 2.206269 2.426262 3.043594 13 H 3.962403 3.315896 3.477240 4.211803 3.744917 14 H 3.315880 3.300882 2.741169 3.703642 2.540906 15 C 3.589292 3.008095 2.492000 3.323818 2.685404 16 C 1.073910 1.072888 3.315923 4.271137 3.674209 11 12 13 14 15 11 C 0.000000 12 H 1.076148 0.000000 13 H 2.093693 2.420146 0.000000 14 H 2.091064 3.040846 1.823043 0.000000 15 C 1.316551 2.073637 1.073910 1.072891 0.000000 16 C 3.194014 3.776736 3.589295 3.008084 3.069142 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7151721 3.2141330 2.1707037 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 225.7504663692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.685136499 A.U. after 8 cycles Convg = 0.7598D-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 -0.001214840 -0.001213463 0.000931621 2 1 0.000140907 0.000125393 0.000255766 3 1 -0.000100681 -0.000241681 0.000194328 4 6 0.001870547 0.000062454 0.000407410 5 1 0.000081118 0.000190012 -0.000031406 6 1 0.000635880 0.000245888 0.000004722 7 1 0.000740818 -0.000068709 -0.000154194 8 6 0.001215195 -0.001213391 -0.000931750 9 1 -0.000141085 0.000125463 -0.000255740 10 1 0.000100778 -0.000241641 -0.000194213 11 6 -0.001870593 0.000062496 -0.000407134 12 1 -0.000081327 0.000190158 0.000031477 13 1 -0.000635773 0.000245913 -0.000004819 14 1 -0.000742118 -0.000068630 0.000155936 15 6 -0.005986105 0.000899059 -0.000144319 16 6 0.005987278 0.000900679 0.000142314 ------------------------------------------------------------------- Cartesian Forces: Max 0.005987278 RMS 0.001376145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033674 Magnitude of corrector gradient = 0.0094909298 Magnitude of analytic gradient = 0.0095342149 Magnitude of difference = 0.0016169257 Angle between gradients (degrees)= 9.7473 Pt 20 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31121 NET REACTION COORDINATE UP TO THIS POINT = 6.27650 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740634 1.188405 0.246123 2 1 0 1.221162 2.103094 -0.087535 3 1 0 0.751039 1.186779 1.330528 4 6 0 1.482223 -0.013523 -0.285889 5 1 0 1.938029 0.099944 -1.254422 6 1 0 2.016038 -2.028807 -0.106814 7 1 0 1.070845 -1.329884 1.284583 8 6 0 -0.740811 1.188295 -0.246120 9 1 0 -1.221477 2.102912 0.087538 10 1 0 -0.751214 1.186669 -1.330525 11 6 0 -1.482222 -0.013744 0.285890 12 1 0 -1.938049 0.099658 1.254421 13 1 0 -2.015731 -2.029107 0.106812 14 1 0 -1.070661 -1.330043 -1.284583 15 6 0 -1.526444 -1.177365 -0.326458 16 6 0 1.526621 -1.177138 0.326455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085768 0.000000 3 H 1.084456 1.752584 0.000000 4 C 1.509179 2.141860 2.141998 0.000000 5 H 2.206839 2.426548 3.045016 1.076425 0.000000 6 H 3.478746 4.207708 3.742481 2.092462 2.419643 7 H 2.743942 3.700086 2.537317 2.090076 3.040224 8 C 1.561083 2.170564 2.170584 2.527415 3.062249 9 H 2.170565 2.448906 2.505024 3.453801 3.974320 10 H 2.170583 2.505020 3.055808 2.742256 2.901516 11 C 2.527415 3.453800 2.742257 3.019083 3.752813 12 H 3.062250 3.974320 2.901520 3.752815 4.617172 13 H 4.239026 5.252650 4.415249 4.056165 4.692339 14 H 3.459252 4.297884 4.061008 3.041024 3.331364 15 C 3.326313 4.285771 3.677187 3.226182 3.807258 16 C 2.493997 3.320333 2.682870 1.315650 2.073491 6 7 8 9 10 6 H 0.000000 7 H 1.821502 0.000000 8 C 4.239029 3.459245 0.000000 9 H 5.252655 4.297877 1.085768 0.000000 10 H 4.415251 4.061001 1.084456 1.752584 0.000000 11 C 4.056170 3.041014 1.509179 2.141860 2.141999 12 H 4.692347 3.331357 2.206838 2.426545 3.045015 13 H 4.037425 3.376835 3.478744 4.207707 3.742480 14 H 3.376850 3.344647 2.743944 3.700087 2.537321 15 C 3.649983 3.060168 2.493997 3.320334 2.682870 16 C 1.073588 1.071948 3.326314 4.285774 3.677186 11 12 13 14 15 11 C 0.000000 12 H 1.076425 0.000000 13 H 2.092460 2.419645 0.000000 14 H 2.090074 3.040222 1.821491 0.000000 15 C 1.315652 2.073495 1.073587 1.071939 0.000000 16 C 3.226185 3.807265 3.649981 3.060179 3.122099 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388851 3.1563015 2.1499784 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 225.3334147088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686032219 A.U. after 10 cycles Convg = 0.5005D-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 0.001646001 -0.000847921 0.001576823 2 1 -0.000505742 -0.000535078 0.000420073 3 1 -0.000316219 -0.000231118 -0.000213604 4 6 0.001001635 0.001429373 -0.000068573 5 1 -0.000056339 0.000082507 0.000093446 6 1 0.000762888 0.000072314 -0.000108264 7 1 0.000178330 -0.000056602 0.000565259 8 6 -0.001646343 -0.000847591 -0.001576606 9 1 0.000506223 -0.000535323 -0.000420178 10 1 0.000316163 -0.000231114 0.000213377 11 6 -0.001001582 0.001427642 0.000066814 12 1 0.000056800 0.000081842 -0.000093449 13 1 -0.000763452 0.000071550 0.000108732 14 1 -0.000174412 -0.000057037 -0.000571004 15 6 -0.005635908 0.000089368 0.000130386 16 6 0.005631957 0.000087187 -0.000123233 ------------------------------------------------------------------- Cartesian Forces: Max 0.005635908 RMS 0.001332623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743324 1.188173 0.246857 2 1 0 1.219264 2.102917 -0.087873 3 1 0 0.750376 1.186682 1.330423 4 6 0 1.481765 -0.012939 -0.285944 5 1 0 1.937059 0.099670 -1.254530 6 1 0 2.017303 -2.028903 -0.106515 7 1 0 1.069327 -1.329539 1.285500 8 6 0 -0.743501 1.188063 -0.246855 9 1 0 -1.219576 2.102736 0.087877 10 1 0 -0.750553 1.186574 -1.330420 11 6 0 -1.481765 -0.013160 0.285942 12 1 0 -1.937078 0.099378 1.254526 13 1 0 -2.017003 -2.029203 0.106511 14 1 0 -1.069111 -1.329698 -1.285501 15 6 0 -1.526487 -1.177691 -0.326671 16 6 0 1.526663 -1.177464 0.326671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084122 0.000000 3 H 1.083590 1.752400 0.000000 4 C 1.507263 2.141258 2.141649 0.000000 5 H 2.205449 2.426792 3.044961 1.076165 0.000000 6 H 3.478142 4.208224 3.742977 2.093587 2.419752 7 H 2.742978 3.700052 2.536753 2.091166 3.040945 8 C 1.566652 2.171332 2.172435 2.528981 3.063562 9 H 2.171331 2.445165 2.502755 3.451531 3.972238 10 H 2.172435 2.502757 3.054975 2.740987 2.900065 11 C 2.528981 3.451532 2.740987 3.018205 3.751551 12 H 3.063564 3.972241 2.900069 3.751554 4.615658 13 H 4.241534 5.252202 4.415684 4.057182 4.692455 14 H 3.460160 4.295791 4.060265 3.039726 3.328829 15 C 3.328405 4.284689 3.676999 3.226125 3.806405 16 C 2.493236 3.320729 2.683156 1.316598 2.073569 6 7 8 9 10 6 H 0.000000 7 H 1.823588 0.000000 8 C 4.241533 3.460170 0.000000 9 H 5.252201 4.295799 1.084122 0.000000 10 H 4.415684 4.060274 1.083590 1.752399 0.000000 11 C 4.057181 3.039744 1.507263 2.141258 2.141649 12 H 4.692456 3.328849 2.205449 2.426792 3.044961 13 H 4.039927 3.377127 3.478143 4.208225 3.742979 14 H 3.377106 3.344094 2.742978 3.700055 2.536754 15 C 3.651230 3.059478 2.493236 3.320729 2.683157 16 C 1.073930 1.073143 3.328407 4.284690 3.677002 11 12 13 14 15 11 C 0.000000 12 H 1.076165 0.000000 13 H 2.093587 2.419749 0.000000 14 H 2.091169 3.040948 1.823597 0.000000 15 C 1.316597 2.073566 1.073931 1.073151 0.000000 16 C 3.226128 3.806409 3.651233 3.059463 3.122271 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7381685 3.1549491 2.1494674 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 225.2970386580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686036851 A.U. after 9 cycles Convg = 0.5348D-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 -0.001711845 -0.001201429 0.000723772 2 1 0.000275317 0.000241156 0.000229001 3 1 -0.000027749 -0.000224651 0.000297032 4 6 0.001699992 -0.000115241 0.000529834 5 1 0.000054897 0.000167337 -0.000065644 6 1 0.000481346 0.000244357 0.000010912 7 1 0.000725348 -0.000044945 -0.000194809 8 6 0.001712406 -0.001201552 -0.000723963 9 1 -0.000275644 0.000241323 -0.000228905 10 1 0.000027816 -0.000224591 -0.000296922 11 6 -0.001700007 -0.000114053 -0.000528698 12 1 -0.000055317 0.000167779 0.000065825 13 1 -0.000480945 0.000244766 -0.000011330 14 1 -0.000728690 -0.000044499 0.000199968 15 6 -0.005193917 0.000930358 -0.000024511 16 6 0.005196992 0.000933886 0.000018438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005196992 RMS 0.001244431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000165807 Magnitude of corrector gradient = 0.0085814066 Magnitude of analytic gradient = 0.0086216705 Magnitude of difference = 0.0036053231 Angle between gradients (degrees)= 24.1934 Pt 21 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741254 1.188263 0.246436 2 1 0 1.220907 2.102908 -0.086907 3 1 0 0.750747 1.186259 1.330632 4 6 0 1.481956 -0.013346 -0.285859 5 1 0 1.937001 0.099765 -1.254626 6 1 0 2.015908 -2.028706 -0.107128 7 1 0 1.070830 -1.329542 1.285038 8 6 0 -0.741431 1.188153 -0.246434 9 1 0 -1.221221 2.102727 0.086911 10 1 0 -0.750923 1.186150 -1.330629 11 6 0 -1.481955 -0.013567 0.285860 12 1 0 -1.937020 0.099477 1.254625 13 1 0 -2.015603 -2.029006 0.107125 14 1 0 -1.070643 -1.329699 -1.285039 15 6 0 -1.526317 -1.177361 -0.326401 16 6 0 1.526494 -1.177134 0.326398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085247 0.000000 3 H 1.084239 1.752345 0.000000 4 C 1.508590 2.141556 2.141673 0.000000 5 H 2.206316 2.426715 3.044869 1.076276 0.000000 6 H 3.478310 4.207455 3.742163 2.092540 2.419373 7 H 2.743475 3.699523 2.536491 2.090243 3.040241 8 C 1.562458 2.170943 2.171113 2.527569 3.061869 9 H 2.170944 2.448305 2.505077 3.453098 3.973153 10 H 2.171113 2.505075 3.055703 2.741547 2.900163 11 C 2.527569 3.453097 2.741548 3.018547 3.751693 12 H 3.061871 3.973153 2.900166 3.751696 4.615668 13 H 4.239161 5.252177 4.414475 4.055889 4.691387 14 H 3.459555 4.297617 4.060694 3.040872 3.330198 15 C 3.326589 4.285413 3.676612 3.225876 3.806209 16 C 2.493611 3.320072 2.682516 1.315767 2.073312 6 7 8 9 10 6 H 0.000000 7 H 1.822122 0.000000 8 C 4.239164 3.459550 0.000000 9 H 5.252180 4.297613 1.085247 0.000000 10 H 4.414477 4.060690 1.084239 1.752345 0.000000 11 C 4.055893 3.040865 1.508590 2.141556 2.141673 12 H 4.691394 3.330193 2.206315 2.426713 3.044869 13 H 4.037200 3.376803 3.478309 4.207454 3.742163 14 H 3.376816 3.345325 2.743476 3.699523 2.536493 15 C 3.649689 3.060240 2.493611 3.320073 2.682516 16 C 1.073614 1.072310 3.326590 4.285414 3.676612 11 12 13 14 15 11 C 0.000000 12 H 1.076276 0.000000 13 H 2.092540 2.419375 0.000000 14 H 2.090240 3.040238 1.822114 0.000000 15 C 1.315769 2.073315 1.073613 1.072302 0.000000 16 C 3.225879 3.806215 3.649687 3.060249 3.121826 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7393275 3.1565244 2.1502691 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 225.3405864527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686037146 A.U. after 9 cycles Convg = 0.4578D-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 0.000793831 -0.000955737 0.001437750 2 1 -0.000306678 -0.000270986 0.000322818 3 1 -0.000271049 -0.000220270 -0.000076947 4 6 0.001128611 0.001115395 0.000002667 5 1 0.000012579 0.000119731 -0.000000476 6 1 0.000705875 0.000068495 -0.000078698 7 1 0.000329013 -0.000070297 0.000327740 8 6 -0.000794055 -0.000955535 -0.001437688 9 1 0.000306986 -0.000271089 -0.000322871 10 1 0.000271031 -0.000220266 0.000076848 11 6 -0.001128648 0.001113749 -0.000003944 12 1 -0.000012155 0.000119218 0.000000399 13 1 -0.000706304 0.000067914 0.000079091 14 1 -0.000325691 -0.000070826 -0.000332643 15 6 -0.005529849 0.000216204 -0.000044092 16 6 0.005526503 0.000214299 0.000050046 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529849 RMS 0.001256330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000097930 Magnitude of corrector gradient = 0.0084081448 Magnitude of analytic gradient = 0.0087041105 Magnitude of difference = 0.0028419351 Angle between gradients (degrees)= 19.0174 Pt 21 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742690 1.188183 0.246772 2 1 0 1.219634 2.102834 -0.087483 3 1 0 0.750281 1.186523 1.330468 4 6 0 1.481678 -0.012999 -0.285947 5 1 0 1.936708 0.099636 -1.254707 6 1 0 2.016512 -2.028998 -0.106841 7 1 0 1.069791 -1.329423 1.285527 8 6 0 -0.742868 1.188073 -0.246769 9 1 0 -1.219946 2.102653 0.087487 10 1 0 -0.750458 1.186415 -1.330466 11 6 0 -1.481678 -0.013220 0.285945 12 1 0 -1.936726 0.099344 1.254705 13 1 0 -2.016211 -2.029298 0.106837 14 1 0 -1.069579 -1.329581 -1.285528 15 6 0 -1.526424 -1.177621 -0.326576 16 6 0 1.526600 -1.177395 0.326575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084338 0.000000 3 H 1.083724 1.752285 0.000000 4 C 1.507557 2.141215 2.141633 0.000000 5 H 2.205686 2.426811 3.045007 1.076214 0.000000 6 H 3.478205 4.208019 3.742829 2.093413 2.419720 7 H 2.743054 3.699729 2.536551 2.090969 3.040813 8 C 1.565397 2.171077 2.171905 2.528382 3.062803 9 H 2.171076 2.445847 2.503216 3.451697 3.972157 10 H 2.171906 2.503217 3.054961 2.740811 2.899601 11 C 2.528382 3.451698 2.740812 3.018036 3.751227 12 H 3.062805 3.972159 2.899604 3.751229 4.615262 13 H 4.240672 5.251949 4.415003 4.056473 4.691665 14 H 3.459971 4.296194 4.060309 3.039978 3.328869 15 C 3.327857 4.284785 3.676732 3.225938 3.806060 16 C 2.493359 3.320478 2.683017 1.316442 2.073512 6 7 8 9 10 6 H 0.000000 7 H 1.823286 0.000000 8 C 4.240672 3.459978 0.000000 9 H 5.251948 4.296200 1.084337 0.000000 10 H 4.415003 4.060315 1.083724 1.752285 0.000000 11 C 4.056473 3.039991 1.507557 2.141216 2.141632 12 H 4.691667 3.328885 2.205686 2.426812 3.045006 13 H 4.038379 3.376765 3.478206 4.208020 3.742830 14 H 3.376750 3.344731 2.743054 3.699732 2.536551 15 C 3.650413 3.059779 2.493359 3.320478 2.683017 16 C 1.073821 1.073021 3.327859 4.284786 3.676734 11 12 13 14 15 11 C 0.000000 12 H 1.076213 0.000000 13 H 2.093413 2.419719 0.000000 14 H 2.090972 3.040816 1.823293 0.000000 15 C 1.316441 2.073509 1.073821 1.073028 0.000000 16 C 3.225940 3.806063 3.650415 3.059768 3.122108 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7384000 3.1557411 2.1498721 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 225.3140241806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686038518 A.U. after 8 cycles Convg = 0.7408D-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 -0.001023180 -0.001157449 0.000931787 2 1 0.000145612 0.000157142 0.000236430 3 1 -0.000080639 -0.000229496 0.000226630 4 6 0.001590651 0.000092875 0.000402458 5 1 0.000034491 0.000164024 -0.000038976 6 1 0.000564620 0.000195459 -0.000015278 7 1 0.000657622 -0.000052566 -0.000118456 8 6 0.001023626 -0.001157537 -0.000931933 9 1 -0.000145850 0.000157248 -0.000236363 10 1 0.000080694 -0.000229442 -0.000226548 11 6 -0.001590626 0.000093737 -0.000401638 12 1 -0.000034835 0.000164350 0.000039126 13 1 -0.000564360 0.000195700 0.000014969 14 1 -0.000660237 -0.000052187 0.000122544 15 6 -0.005203579 0.000827629 -0.000070596 16 6 0.005205992 0.000830513 0.000065845 ------------------------------------------------------------------- Cartesian Forces: Max 0.005205992 RMS 0.001203959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000052691 Magnitude of corrector gradient = 0.0083985584 Magnitude of analytic gradient = 0.0083412717 Magnitude of difference = 0.0020729146 Angle between gradients (degrees)= 14.2212 Pt 21 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741716 1.188239 0.246524 2 1 0 1.220674 2.102846 -0.087086 3 1 0 0.750712 1.186388 1.330593 4 6 0 1.481883 -0.013280 -0.285863 5 1 0 1.936746 0.099586 -1.254729 6 1 0 2.015798 -2.028898 -0.107064 7 1 0 1.070603 -1.329325 1.285277 8 6 0 -0.741894 1.188130 -0.246522 9 1 0 -1.220988 2.102664 0.087090 10 1 0 -0.750888 1.186280 -1.330590 11 6 0 -1.481882 -0.013501 0.285863 12 1 0 -1.936764 0.099298 1.254727 13 1 0 -2.015493 -2.029199 0.107061 14 1 0 -1.070413 -1.329483 -1.285278 15 6 0 -1.526323 -1.177398 -0.326466 16 6 0 1.526500 -1.177171 0.326463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084989 0.000000 3 H 1.084107 1.752305 0.000000 4 C 1.508288 2.141432 2.141669 0.000000 5 H 2.206132 2.426767 3.044947 1.076262 0.000000 6 H 3.478259 4.207604 3.742375 2.092786 2.419469 7 H 2.743229 3.699419 2.536375 2.090361 3.040332 8 C 1.563392 2.171129 2.171443 2.527868 3.062110 9 H 2.171130 2.447867 2.504688 3.452800 3.972919 10 H 2.171442 2.504686 3.055600 2.741471 2.900005 11 C 2.527868 3.452800 2.741472 3.018406 3.751430 12 H 3.062112 3.972919 2.900008 3.751432 4.615349 13 H 4.239524 5.252072 4.414625 4.055855 4.691096 14 H 3.459646 4.297164 4.060650 3.040630 3.329590 15 C 3.326945 4.285242 3.676713 3.225853 3.805943 16 C 2.493480 3.320100 2.682636 1.315894 2.073301 6 7 8 9 10 6 H 0.000000 7 H 1.822474 0.000000 8 C 4.239526 3.459643 0.000000 9 H 5.252075 4.297161 1.084990 0.000000 10 H 4.414627 4.060647 1.084107 1.752305 0.000000 11 C 4.055859 3.040625 1.508287 2.141432 2.141669 12 H 4.691103 3.329588 2.206132 2.426765 3.044947 13 H 4.036974 3.376685 3.478258 4.207604 3.742375 14 H 3.376695 3.345400 2.743230 3.699419 2.536377 15 C 3.649632 3.060199 2.493480 3.320101 2.682637 16 C 1.073684 1.072528 3.326946 4.285244 3.676713 11 12 13 14 15 11 C 0.000000 12 H 1.076262 0.000000 13 H 2.092785 2.419470 0.000000 14 H 2.090359 3.040330 1.822468 0.000000 15 C 1.315895 2.073304 1.073684 1.072523 0.000000 16 C 3.225855 3.805949 3.649631 3.060207 3.121866 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7391383 3.1563207 2.1501925 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 225.3340720228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686038010 A.U. after 8 cycles Convg = 0.5124D-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 0.000252556 -0.001003545 0.001300550 2 1 -0.000191680 -0.000146108 0.000292568 3 1 -0.000223280 -0.000227169 -0.000000099 4 6 0.001245695 0.000884600 0.000055935 5 1 0.000020338 0.000138382 -0.000009355 6 1 0.000669782 0.000116749 -0.000055432 7 1 0.000428535 -0.000071928 0.000192593 8 6 -0.000252708 -0.001003342 -0.001300466 9 1 0.000191928 -0.000146203 -0.000292613 10 1 0.000223259 -0.000227168 -0.000000001 11 6 -0.001245738 0.000883395 -0.000056799 12 1 -0.000019986 0.000138005 0.000009267 13 1 -0.000670085 0.000116336 0.000055695 14 1 -0.000426026 -0.000072364 -0.000196239 15 6 -0.005427188 0.000310731 -0.000106292 16 6 0.005424598 0.000309627 0.000110687 ------------------------------------------------------------------- Cartesian Forces: Max 0.005427188 RMS 0.001217967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027360 Magnitude of corrector gradient = 0.0082935260 Magnitude of analytic gradient = 0.0084383229 Magnitude of difference = 0.0015030365 Angle between gradients (degrees)= 10.2601 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 = 0.31198 NET REACTION COORDINATE UP TO THIS POINT = 6.58848 # 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 0.741870 1.182938 0.252583 2 1 0 1.217407 2.101813 -0.071276 3 1 0 0.741056 1.172703 1.336216 4 6 0 1.488929 -0.010405 -0.284998 5 1 0 1.938486 0.108971 -1.255584 6 1 0 2.054804 -2.019023 -0.108429 7 1 0 1.102076 -1.333391 1.288130 8 6 0 -0.742047 1.182829 -0.252581 9 1 0 -1.217719 2.101632 0.071282 10 1 0 -0.741232 1.172599 -1.336214 11 6 0 -1.488930 -0.010627 0.284994 12 1 0 -1.938511 0.108677 1.255578 13 1 0 -2.054508 -2.019329 0.108425 14 1 0 -1.101842 -1.333556 -1.288131 15 6 0 -1.553650 -1.175016 -0.327252 16 6 0 1.553827 -1.174786 0.327254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084137 0.000000 3 H 1.083681 1.752481 0.000000 4 C 1.507035 2.140296 2.141820 0.000000 5 H 2.204510 2.427749 3.046768 1.076285 0.000000 6 H 3.479465 4.205223 3.741664 2.094263 2.420300 7 H 2.744817 3.696203 2.532421 2.091574 3.041459 8 C 1.567547 2.171835 2.173471 2.530239 3.056869 9 H 2.171834 2.439296 2.509934 3.451605 3.961427 10 H 2.173471 2.509935 3.055987 2.734624 2.884215 11 C 2.530240 3.451607 2.734625 3.031919 3.759636 12 H 3.056874 3.961433 2.884222 3.759640 4.619203 13 H 4.253825 5.265125 4.417207 4.092249 4.725905 14 H 3.479341 4.319886 4.069989 3.077190 3.365344 15 C 3.341492 4.299057 3.680297 3.258126 3.834766 16 C 2.494736 3.317846 2.681288 1.317136 2.073974 6 7 8 9 10 6 H 0.000000 7 H 1.824324 0.000000 8 C 4.253823 3.479360 0.000000 9 H 5.265121 4.319902 1.084136 0.000000 10 H 4.417208 4.070007 1.083681 1.752480 0.000000 11 C 4.092247 3.077222 1.507036 2.140296 2.141820 12 H 4.725905 3.365380 2.204512 2.427750 3.046768 13 H 4.115029 3.438929 3.479468 4.205225 3.741669 14 H 3.438892 3.390336 2.744815 3.696207 2.532423 15 C 3.712300 3.112462 2.494736 3.317846 2.681291 16 C 1.074027 1.073554 3.341496 4.299058 3.680303 11 12 13 14 15 11 C 0.000000 12 H 1.076285 0.000000 13 H 2.094264 2.420294 0.000000 14 H 2.091579 3.041464 1.824342 0.000000 15 C 1.317132 2.073966 1.074029 1.073570 0.000000 16 C 3.258131 3.834773 3.712306 3.112435 3.175655 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7605594 3.0968993 2.1282873 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 224.8233418296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686821751 A.U. after 9 cycles Convg = 0.9650D-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 -0.002495114 -0.001059493 0.000482987 2 1 0.000295566 0.000264836 0.000199260 3 1 -0.000021103 -0.000224987 0.000223526 4 6 0.001719538 -0.000910559 0.000827928 5 1 0.000006622 0.000129039 -0.000027072 6 1 0.000327189 0.000333097 0.000019794 7 1 0.000796837 -0.000018083 -0.000330963 8 6 0.002495815 -0.001060117 -0.000483021 9 1 -0.000296063 0.000265272 -0.000199082 10 1 0.000021107 -0.000224950 -0.000223534 11 6 -0.001719490 -0.000907012 -0.000824419 12 1 -0.000007246 0.000130159 0.000027160 13 1 -0.000326232 0.000334165 -0.000020676 14 1 -0.000803312 -0.000017313 0.000341129 15 6 -0.004318559 0.001479436 0.000240918 16 6 0.004324446 0.001486508 -0.000253935 ------------------------------------------------------------------- Cartesian Forces: Max 0.004324446 RMS 0.001195003 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 0.738855 1.182906 0.252053 2 1 0 1.218415 2.101736 -0.070124 3 1 0 0.740590 1.171918 1.336276 4 6 0 1.489246 -0.011092 -0.284651 5 1 0 1.938259 0.108959 -1.255476 6 1 0 2.053179 -2.018178 -0.109442 7 1 0 1.104392 -1.333419 1.287423 8 6 0 -0.739031 1.182797 -0.252051 9 1 0 -1.218729 2.101555 0.070128 10 1 0 -0.740765 1.171811 -1.336274 11 6 0 -1.489245 -0.011313 0.284652 12 1 0 -1.938279 0.108674 1.255475 13 1 0 -2.052872 -2.018485 0.109439 14 1 0 -1.104210 -1.333581 -1.287422 15 6 0 -1.553055 -1.174287 -0.326739 16 6 0 1.553233 -1.174055 0.326736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085368 0.000000 3 H 1.084281 1.752382 0.000000 4 C 1.508896 2.140890 2.141822 0.000000 5 H 2.205578 2.427837 3.046551 1.076349 0.000000 6 H 3.479233 4.203816 3.740281 2.092155 2.418949 7 H 2.745451 3.695433 2.532084 2.089995 3.040086 8 C 1.561495 2.170056 2.170756 2.528172 3.054157 9 H 2.170057 2.441176 2.511232 3.452864 3.961595 10 H 2.170756 2.511232 3.055641 2.734615 2.883288 11 C 2.528171 3.452863 2.734614 3.032410 3.759553 12 H 3.054158 3.961595 2.883289 3.759556 4.618704 13 H 4.250056 5.264008 4.414434 4.090419 4.724208 14 H 3.478444 4.321782 4.069964 3.079048 3.367278 15 C 3.338295 4.298747 3.678465 3.257359 3.833869 16 C 2.494805 3.316686 2.680140 1.315436 2.073105 6 7 8 9 10 6 H 0.000000 7 H 1.822176 0.000000 8 C 4.250061 3.478438 0.000000 9 H 5.264012 4.321776 1.085369 0.000000 10 H 4.414439 4.069959 1.084281 1.752382 0.000000 11 C 4.090426 3.079036 1.508896 2.140890 2.141823 12 H 4.724218 3.367269 2.205577 2.427834 3.046550 13 H 4.111881 3.438790 3.479232 4.203816 3.740280 14 H 3.438810 3.392307 2.745452 3.695432 2.532087 15 C 3.710026 3.113337 2.494806 3.316688 2.680140 16 C 1.073658 1.072276 3.338296 4.298749 3.678466 11 12 13 14 15 11 C 0.000000 12 H 1.076349 0.000000 13 H 2.092155 2.418953 0.000000 14 H 2.089991 3.040082 1.822162 0.000000 15 C 1.315439 2.073111 1.073656 1.072263 0.000000 16 C 3.257362 3.833876 3.710023 3.113351 3.174280 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7638587 3.0998097 2.1299657 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 224.9198956537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686826190 A.U. after 9 cycles Convg = 0.6611D-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 0.000873604 -0.000919063 0.001381971 2 1 -0.000288087 -0.000299192 0.000318497 3 1 -0.000248136 -0.000188962 -0.000086521 4 6 0.000744068 0.001476188 -0.000161560 5 1 -0.000000429 0.000079940 0.000009023 6 1 0.000571936 0.000083330 -0.000082977 7 1 0.000176250 -0.000062015 0.000459105 8 6 -0.000873894 -0.000918679 -0.001382254 9 1 0.000288383 -0.000299321 -0.000318575 10 1 0.000248201 -0.000188964 0.000086693 11 6 -0.000744271 0.001472761 0.000159294 12 1 0.000000999 0.000079163 -0.000009184 13 1 -0.000572691 0.000082395 0.000083703 14 1 -0.000171272 -0.000062935 -0.000466838 15 6 -0.005061293 -0.000164955 -0.000025797 16 6 0.005056633 -0.000169692 0.000035420 ------------------------------------------------------------------- Cartesian Forces: Max 0.005061293 RMS 0.001170270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000199141 Magnitude of corrector gradient = 0.0075401653 Magnitude of analytic gradient = 0.0081078718 Magnitude of difference = 0.0041153442 Angle between gradients (degrees)= 30.2174 Pt 22 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741121 1.182846 0.252705 2 1 0 1.217677 2.101738 -0.070388 3 1 0 0.740514 1.172128 1.336369 4 6 0 1.488641 -0.010485 -0.284868 5 1 0 1.937738 0.108877 -1.255637 6 1 0 2.053837 -2.018624 -0.109153 7 1 0 1.102812 -1.333350 1.288163 8 6 0 -0.741298 1.182737 -0.252704 9 1 0 -1.217990 2.101557 0.070393 10 1 0 -0.740690 1.172023 -1.336367 11 6 0 -1.488642 -0.010707 0.284865 12 1 0 -1.937761 0.108585 1.255631 13 1 0 -2.053539 -2.018930 0.109150 14 1 0 -1.102587 -1.333515 -1.288163 15 6 0 -1.553396 -1.174815 -0.327060 16 6 0 1.553573 -1.174585 0.327061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084370 0.000000 3 H 1.083717 1.752377 0.000000 4 C 1.507252 2.140306 2.141652 0.000000 5 H 2.204631 2.427920 3.046693 1.076256 0.000000 6 H 3.479019 4.204527 3.741022 2.093548 2.419538 7 H 2.744856 3.695765 2.531995 2.091234 3.041058 8 C 1.566207 2.171494 2.172794 2.529316 3.055533 9 H 2.171493 2.439733 2.510433 3.451490 3.960776 10 H 2.172793 2.510433 3.055730 2.733842 2.882841 11 C 2.529317 3.451491 2.733843 3.031305 3.758660 12 H 3.055537 3.960780 2.882846 3.758663 4.618004 13 H 4.252305 5.264313 4.415388 4.090982 4.724457 14 H 3.479311 4.320598 4.069820 3.077575 3.365283 15 C 3.340584 4.298898 3.679288 3.257519 3.833814 16 C 2.494611 3.317391 2.680826 1.316739 2.073593 6 7 8 9 10 6 H 0.000000 7 H 1.823881 0.000000 8 C 4.252305 3.479325 0.000000 9 H 5.264312 4.320610 1.084369 0.000000 10 H 4.415389 4.069834 1.083716 1.752376 0.000000 11 C 4.090982 3.077601 1.507253 2.140306 2.141652 12 H 4.724458 3.365311 2.204632 2.427920 3.046692 13 H 4.113173 3.438407 3.479021 4.204528 3.741025 14 H 3.438379 3.391348 2.744855 3.695769 2.531998 15 C 3.711013 3.112799 2.494611 3.317391 2.680828 16 C 1.073754 1.073364 3.340587 4.298900 3.679293 11 12 13 14 15 11 C 0.000000 12 H 1.076256 0.000000 13 H 2.093548 2.419534 0.000000 14 H 2.091238 3.041062 1.823893 0.000000 15 C 1.316736 2.073587 1.073756 1.073375 0.000000 16 C 3.257524 3.833821 3.711018 3.112778 3.175079 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7616915 3.0984002 2.1291890 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 224.8634531563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686826701 A.U. after 9 cycles Convg = 0.4449D-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 -0.001795164 -0.000979131 0.000625814 2 1 0.000176517 0.000164612 0.000214354 3 1 -0.000067419 -0.000216205 0.000222466 4 6 0.001582178 -0.000445282 0.000608028 5 1 0.000008718 0.000144734 -0.000055821 6 1 0.000453587 0.000158917 -0.000033968 7 1 0.000694263 -0.000033591 -0.000217585 8 6 0.001795611 -0.000979227 -0.000625618 9 1 -0.000176743 0.000164690 -0.000214309 10 1 0.000067415 -0.000216191 -0.000222602 11 6 -0.001582004 -0.000442438 -0.000605585 12 1 -0.000009254 0.000145485 0.000055934 13 1 -0.000452913 0.000159594 0.000033352 14 1 -0.000698694 -0.000032989 0.000224395 15 6 -0.004373435 0.001200690 0.000067342 16 6 0.004377337 0.001206331 -0.000076198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004377337 RMS 0.001103704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000122805 Magnitude of corrector gradient = 0.0074613378 Magnitude of analytic gradient = 0.0076466835 Magnitude of difference = 0.0032966586 Angle between gradients (degrees)= 25.1688 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 0.739417 1.182903 0.252181 2 1 0 1.218432 2.101645 -0.070190 3 1 0 0.740689 1.172025 1.336297 4 6 0 1.489039 -0.010985 -0.284673 5 1 0 1.937779 0.108747 -1.255642 6 1 0 2.053043 -2.018407 -0.109368 7 1 0 1.104034 -1.333173 1.287746 8 6 0 -0.739594 1.182794 -0.252179 9 1 0 -1.218746 2.101464 0.070194 10 1 0 -0.740864 1.171919 -1.336295 11 6 0 -1.489039 -0.011206 0.284673 12 1 0 -1.937801 0.108461 1.255639 13 1 0 -2.052738 -2.018713 0.109365 14 1 0 -1.103842 -1.333336 -1.287744 15 6 0 -1.553107 -1.174380 -0.326850 16 6 0 1.553284 -1.174148 0.326847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085110 0.000000 3 H 1.084171 1.752323 0.000000 4 C 1.508481 2.140663 2.141748 0.000000 5 H 2.205314 2.427837 3.046593 1.076329 0.000000 6 H 3.479183 4.203919 3.740464 2.092504 2.419094 7 H 2.745174 3.695274 2.531876 2.090194 3.040244 8 C 1.562643 2.170546 2.171315 2.528433 3.054315 9 H 2.170547 2.441218 2.511226 3.452604 3.961364 10 H 2.171315 2.511225 3.055773 2.734527 2.883048 11 C 2.528433 3.452603 2.734527 3.032014 3.758994 12 H 3.054317 3.961365 2.883051 3.758998 4.618079 13 H 4.250515 5.264042 4.414681 4.090284 4.723723 14 H 3.478568 4.321399 4.069978 3.078603 3.366317 15 C 3.338821 4.298795 3.678746 3.257287 3.833452 16 C 2.494723 3.316712 2.680266 1.315687 2.073144 6 7 8 9 10 6 H 0.000000 7 H 1.822660 0.000000 8 C 4.250518 3.478566 0.000000 9 H 5.264045 4.321396 1.085110 0.000000 10 H 4.414684 4.069978 1.084171 1.752323 0.000000 11 C 4.090289 3.078600 1.508481 2.140662 2.141749 12 H 4.723732 3.366318 2.205314 2.427835 3.046592 13 H 4.111603 3.438569 3.479182 4.203919 3.740465 14 H 3.438577 3.392324 2.745175 3.695274 2.531879 15 C 3.709985 3.113283 2.494724 3.316714 2.680268 16 C 1.073692 1.072586 3.338823 4.298797 3.678748 11 12 13 14 15 11 C 0.000000 12 H 1.076329 0.000000 13 H 2.092504 2.419096 0.000000 14 H 2.090191 3.040241 1.822651 0.000000 15 C 1.315689 2.073148 1.073691 1.072578 0.000000 16 C 3.257291 3.833461 3.709985 3.113288 3.174427 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7633934 3.0996352 2.1298828 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 224.9097227906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686828273 A.U. after 8 cycles Convg = 0.8314D-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 0.000233536 -0.000935498 0.001239299 2 1 -0.000192534 -0.000169289 0.000279558 3 1 -0.000216178 -0.000198153 -0.000027003 4 6 0.000936664 0.001057426 -0.000052413 5 1 0.000010157 0.000103246 -0.000004314 6 1 0.000545620 0.000114277 -0.000064895 7 1 0.000324354 -0.000064382 0.000269048 8 6 -0.000233643 -0.000935286 -0.001239418 9 1 0.000192727 -0.000169330 -0.000279615 10 1 0.000216213 -0.000198150 0.000027085 11 6 -0.000936957 0.001055030 0.000051007 12 1 -0.000009736 0.000102792 0.000004164 13 1 -0.000546084 0.000113687 0.000065344 14 1 -0.000321160 -0.000065054 -0.000274113 15 6 -0.004867078 0.000095793 -0.000082070 16 6 0.004864100 0.000092890 0.000088336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004867078 RMS 0.001097161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000071584 Magnitude of corrector gradient = 0.0073508433 Magnitude of analytic gradient = 0.0076013539 Magnitude of difference = 0.0024989641 Angle between gradients (degrees)= 19.1469 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 0.740678 1.182864 0.252536 2 1 0 1.217769 2.101670 -0.070494 3 1 0 0.740573 1.172219 1.336299 4 6 0 1.488696 -0.010611 -0.284840 5 1 0 1.937577 0.108717 -1.255741 6 1 0 2.053313 -2.018708 -0.109210 7 1 0 1.103160 -1.333179 1.288166 8 6 0 -0.740855 1.182755 -0.252534 9 1 0 -1.218081 2.101489 0.070499 10 1 0 -0.740748 1.172114 -1.336297 11 6 0 -1.488697 -0.010833 0.284837 12 1 0 -1.937601 0.108426 1.255736 13 1 0 -2.053014 -2.019014 0.109206 14 1 0 -1.102940 -1.333345 -1.288164 15 6 0 -1.553305 -1.174705 -0.327047 16 6 0 1.553482 -1.174474 0.327048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084513 0.000000 3 H 1.083815 1.752330 0.000000 4 C 1.507543 2.140345 2.141697 0.000000 5 H 2.204826 2.427920 3.046724 1.076282 0.000000 6 H 3.479071 4.204420 3.740962 2.093345 2.419476 7 H 2.744886 3.695576 2.531957 2.090974 3.040852 8 C 1.565258 2.171117 2.172355 2.529044 3.055156 9 H 2.171116 2.439927 2.510402 3.451648 3.960837 10 H 2.172355 2.510402 3.055664 2.734012 2.882833 11 C 2.529045 3.451649 2.734013 3.031402 3.758593 12 H 3.055160 3.960841 2.882838 3.758597 4.617848 13 H 4.251739 5.264062 4.415184 4.090558 4.723890 14 H 3.479079 4.320617 4.069914 3.077801 3.365314 15 C 3.340121 4.298756 3.679218 3.257401 3.833523 16 C 2.494644 3.317207 2.680742 1.316503 2.073482 6 7 8 9 10 6 H 0.000000 7 H 1.823568 0.000000 8 C 4.251739 3.479091 0.000000 9 H 5.264061 4.320627 1.084512 0.000000 10 H 4.415186 4.069926 1.083815 1.752330 0.000000 11 C 4.090558 3.077822 1.507544 2.140345 2.141697 12 H 4.723893 3.365338 2.204827 2.427919 3.046723 13 H 4.112132 3.438277 3.479072 4.204421 3.740965 14 H 3.438255 3.391807 2.744885 3.695579 2.531960 15 C 3.710456 3.113010 2.494644 3.317207 2.680744 16 C 1.073724 1.073185 3.340124 4.298757 3.679223 11 12 13 14 15 11 C 0.000000 12 H 1.076282 0.000000 13 H 2.093345 2.419474 0.000000 14 H 2.090976 3.040854 1.823575 0.000000 15 C 1.316501 2.073478 1.073725 1.073192 0.000000 16 C 3.257406 3.833530 3.710460 3.112994 3.174896 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7620286 3.0988649 2.1294409 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 224.8770447391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686827767 A.U. after 8 cycles Convg = 0.5656D-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 -0.001276235 -0.000980531 0.000778554 2 1 0.000103122 0.000107094 0.000227602 3 1 -0.000098476 -0.000216544 0.000170451 4 6 0.001431595 -0.000121096 0.000450492 5 1 0.000004661 0.000140508 -0.000038633 6 1 0.000494742 0.000148341 -0.000044997 7 1 0.000609188 -0.000042279 -0.000103275 8 6 0.001276589 -0.000980572 -0.000778516 9 1 -0.000103317 0.000107167 -0.000227570 10 1 0.000098519 -0.000216518 -0.000170482 11 6 -0.001431449 -0.000119319 -0.000448926 12 1 -0.000005070 0.000140984 0.000038737 13 1 -0.000494322 0.000148718 0.000044629 14 1 -0.000612062 -0.000041911 0.000107575 15 6 -0.004461461 0.000961061 0.000029071 16 6 0.004463978 0.000964897 -0.000034714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004463978 RMS 0.001063451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040734 Magnitude of corrector gradient = 0.0073138642 Magnitude of analytic gradient = 0.0073678062 Magnitude of difference = 0.0019205677 Angle between gradients (degrees)= 15.0274 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 0.739757 1.182898 0.252257 2 1 0 1.218334 2.101639 -0.070338 3 1 0 0.740745 1.172159 1.336288 4 6 0 1.488951 -0.010912 -0.284705 5 1 0 1.937636 0.108629 -1.255717 6 1 0 2.052869 -2.018582 -0.109341 7 1 0 1.103775 -1.333064 1.287917 8 6 0 -0.739934 1.182789 -0.252255 9 1 0 -1.218648 2.101458 0.070342 10 1 0 -0.740920 1.172053 -1.336286 11 6 0 -1.488951 -0.011134 0.284705 12 1 0 -1.937660 0.108342 1.255714 13 1 0 -2.052567 -2.018888 0.109338 14 1 0 -1.103577 -1.333228 -1.287915 15 6 0 -1.553122 -1.174443 -0.326919 16 6 0 1.553299 -1.174211 0.326917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084984 0.000000 3 H 1.084084 1.752319 0.000000 4 C 1.508245 2.140575 2.141749 0.000000 5 H 2.205210 2.427881 3.046659 1.076323 0.000000 6 H 3.479151 4.204068 3.740634 2.092724 2.419190 7 H 2.745025 3.695290 2.531852 2.090356 3.040375 8 C 1.563336 2.170759 2.171634 2.528617 3.054527 9 H 2.170760 2.441039 2.511063 3.452428 3.961304 10 H 2.171634 2.511062 3.055812 2.734512 2.883058 11 C 2.528617 3.452428 2.734512 3.031852 3.758821 12 H 3.054530 3.961306 2.883063 3.758826 4.617922 13 H 4.250756 5.264012 4.414836 4.090181 4.723497 14 H 3.478635 4.321120 4.070004 3.078335 3.365853 15 C 3.339131 4.298781 3.678944 3.257267 3.833319 16 C 2.494672 3.316807 2.680397 1.315860 2.073192 6 7 8 9 10 6 H 0.000000 7 H 1.822923 0.000000 8 C 4.250759 3.478636 0.000000 9 H 5.264014 4.321120 1.084984 0.000000 10 H 4.414839 4.070007 1.084085 1.752319 0.000000 11 C 4.090185 3.078337 1.508245 2.140575 2.141750 12 H 4.723505 3.365860 2.205210 2.427879 3.046659 13 H 4.111256 3.438298 3.479150 4.204069 3.740635 14 H 3.438298 3.392242 2.745026 3.695291 2.531856 15 C 3.709863 3.113190 2.494673 3.316809 2.680399 16 C 1.073710 1.072766 3.339133 4.298783 3.678946 11 12 13 14 15 11 C 0.000000 12 H 1.076324 0.000000 13 H 2.092724 2.419192 0.000000 14 H 2.090354 3.040373 1.822917 0.000000 15 C 1.315861 2.073194 1.073710 1.072761 0.000000 16 C 3.257271 3.833328 3.709864 3.113191 3.174485 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630420 3.0995107 2.1298117 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 224.9021177838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686827885 A.U. after 8 cycles Convg = 0.4930D-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 -0.000141311 -0.000926433 0.001113647 2 1 -0.000132117 -0.000110525 0.000269018 3 1 -0.000191651 -0.000207421 0.000020169 4 6 0.001055010 0.000787713 0.000043324 5 1 0.000007329 0.000117835 -0.000008538 6 1 0.000537288 0.000133223 -0.000053722 7 1 0.000408957 -0.000060349 0.000158365 8 6 0.000141267 -0.000926244 -0.001113635 9 1 0.000132289 -0.000110584 -0.000269070 10 1 0.000191670 -0.000207425 -0.000020171 11 6 -0.001055250 0.000786196 -0.000044135 12 1 -0.000007062 0.000117572 0.000008429 13 1 -0.000537569 0.000132830 0.000054002 14 1 -0.000406984 -0.000060818 -0.000161586 15 6 -0.004746421 0.000267965 -0.000091168 16 6 0.004744555 0.000266464 0.000095071 ------------------------------------------------------------------- Cartesian Forces: Max 0.004746421 RMS 0.001063678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022978 Magnitude of corrector gradient = 0.0072675518 Magnitude of analytic gradient = 0.0073693784 Magnitude of difference = 0.0014346143 Angle between gradients (degrees)= 11.2214 Pt 22 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31109 NET REACTION COORDINATE UP TO THIS POINT = 6.89958 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738868 1.177533 0.258560 2 1 0 1.216059 2.100569 -0.053189 3 1 0 0.730955 1.157724 1.342391 4 6 0 1.495620 -0.008245 -0.283740 5 1 0 1.937738 0.117897 -1.257042 6 1 0 2.089813 -2.008456 -0.111884 7 1 0 1.137060 -1.336926 1.290839 8 6 0 -0.739045 1.177426 -0.258558 9 1 0 -1.216372 2.100389 0.053195 10 1 0 -0.731127 1.157623 -1.342389 11 6 0 -1.495624 -0.008467 0.283736 12 1 0 -1.937773 0.117608 1.257032 13 1 0 -2.089517 -2.008766 0.111880 14 1 0 -1.136831 -1.337099 -1.290831 15 6 0 -1.580399 -1.171753 -0.327508 16 6 0 1.580579 -1.171517 0.327510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084847 0.000000 3 H 1.084041 1.752691 0.000000 4 C 1.507591 2.139720 2.142078 0.000000 5 H 2.203898 2.429212 3.048708 1.076428 0.000000 6 H 3.480346 4.201306 3.739800 2.093668 2.419895 7 H 2.747119 3.691751 2.528015 2.091234 3.041265 8 C 1.565771 2.171820 2.173551 2.529857 3.047087 9 H 2.171820 2.434756 2.518476 3.451776 3.949102 10 H 2.173550 2.518475 3.057078 2.727341 2.865511 11 C 2.529859 3.451778 2.727344 3.044596 3.765360 12 H 3.047096 3.949110 2.865525 3.765369 4.619540 13 H 4.263072 5.276430 4.415414 4.124537 4.755568 14 H 3.498891 4.345735 4.080027 3.116068 3.401636 15 C 3.352853 4.313179 3.682035 3.289006 3.860637 16 C 2.496251 3.314265 2.679031 1.316832 2.073875 6 7 8 9 10 6 H 0.000000 7 H 1.823820 0.000000 8 C 4.263073 3.498909 0.000000 9 H 5.276430 4.345749 1.084846 0.000000 10 H 4.415416 4.080048 1.084041 1.752691 0.000000 11 C 4.124539 3.116101 1.507592 2.139720 2.142079 12 H 4.755578 3.401678 2.203899 2.429210 3.048707 13 H 4.185316 3.500302 3.480347 4.201307 3.739805 14 H 3.500267 3.440290 2.747118 3.691755 2.528022 15 C 3.770547 3.167162 2.496251 3.314266 2.679037 16 C 1.073710 1.073346 3.352858 4.313183 3.682043 11 12 13 14 15 11 C 0.000000 12 H 1.076428 0.000000 13 H 2.093667 2.419890 0.000000 14 H 2.091233 3.041264 1.823827 0.000000 15 C 1.316829 2.073869 1.073711 1.073351 0.000000 16 C 3.289015 3.860654 3.770555 3.167137 3.228131 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7855291 3.0427384 2.1088421 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 224.4227766661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.687519856 A.U. after 9 cycles Convg = 0.8348D-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 -0.001680604 -0.000782096 0.000528953 2 1 0.000010777 -0.000049682 0.000251841 3 1 -0.000132917 -0.000203565 -0.000000110 4 6 0.001372524 -0.000541638 0.000651510 5 1 -0.000034943 0.000072471 0.000020304 6 1 0.000415024 0.000169600 -0.000067091 7 1 0.000596745 -0.000004160 -0.000081268 8 6 0.001680711 -0.000782313 -0.000528478 9 1 -0.000010857 -0.000049485 -0.000251823 10 1 0.000132871 -0.000203598 -0.000000238 11 6 -0.001372197 -0.000538523 -0.000648737 12 1 0.000034661 0.000073180 -0.000020325 13 1 -0.000414380 0.000170178 0.000066665 14 1 -0.000599266 -0.000004085 0.000084748 15 6 -0.003715320 0.001334361 0.000307834 16 6 0.003717170 0.001339355 -0.000313786 ------------------------------------------------------------------- Cartesian Forces: Max 0.003717170 RMS 0.000972751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736567 1.177331 0.257986 2 1 0 1.215249 2.100194 -0.052935 3 1 0 0.729577 1.157257 1.341899 4 6 0 1.495907 -0.008657 -0.283409 5 1 0 1.937732 0.117646 -1.256769 6 1 0 2.089743 -2.007642 -0.112403 7 1 0 1.138488 -1.336820 1.290520 8 6 0 -0.736743 1.177223 -0.257984 9 1 0 -1.215561 2.100015 0.052939 10 1 0 -0.729751 1.157152 -1.341898 11 6 0 -1.495908 -0.008879 0.283408 12 1 0 -1.937762 0.117361 1.256764 13 1 0 -2.089442 -2.007953 0.112399 14 1 0 -1.138281 -1.336993 -1.290514 15 6 0 -1.579803 -1.171122 -0.327106 16 6 0 1.579982 -1.170885 0.327105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085119 0.000000 3 H 1.084122 1.752304 0.000000 4 C 1.508733 2.139893 2.142019 0.000000 5 H 2.204589 2.429341 3.048526 1.076380 0.000000 6 H 3.480277 4.200309 3.739202 2.092325 2.418580 7 H 2.747476 3.691047 2.527898 2.090219 3.040221 8 C 1.561047 2.168915 2.170281 2.528178 3.045176 9 H 2.168915 2.433114 2.516698 3.451331 3.948212 10 H 2.170282 2.516700 3.054899 2.726365 2.864138 11 C 2.528179 3.451331 2.726364 3.045035 3.765374 12 H 3.045181 3.948216 2.864145 3.765381 4.619232 13 H 4.260699 5.274959 4.413286 4.124145 4.755095 14 H 3.497819 4.345683 4.079188 3.117320 3.402789 15 C 3.350095 4.311496 3.679696 3.288347 3.859825 16 C 2.496046 3.313219 2.678291 1.315511 2.072910 6 7 8 9 10 6 H 0.000000 7 H 1.822931 0.000000 8 C 4.260702 3.497824 0.000000 9 H 5.274961 4.345686 1.085119 0.000000 10 H 4.413290 4.079196 1.084123 1.752304 0.000000 11 C 4.124151 3.117330 1.508732 2.139893 2.142019 12 H 4.755108 3.402807 2.204589 2.429338 3.048524 13 H 4.185227 3.501131 3.480277 4.200310 3.739202 14 H 3.501123 3.441717 2.747478 3.691051 2.527904 15 C 3.769806 3.167535 2.496048 3.313223 2.678293 16 C 1.073865 1.072669 3.350098 4.311497 3.679701 11 12 13 14 15 11 C 0.000000 12 H 1.076380 0.000000 13 H 2.092325 2.418582 0.000000 14 H 2.090219 3.040220 1.822926 0.000000 15 C 1.315514 2.072913 1.073863 1.072664 0.000000 16 C 3.288353 3.859840 3.769808 3.167528 3.226799 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7891397 3.0451539 2.1103469 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 224.5152937058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.687521048 A.U. after 9 cycles Convg = 0.4391D-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 0.000542161 -0.000947376 0.001192285 2 1 -0.000098115 -0.000133402 0.000277958 3 1 -0.000139047 -0.000177093 0.000028039 4 6 0.000613737 0.001186343 -0.000089627 5 1 0.000005269 0.000092925 -0.000008042 6 1 0.000376142 0.000201212 -0.000019313 7 1 0.000222750 -0.000042503 0.000310878 8 6 -0.000541994 -0.000947225 -0.001192797 9 1 0.000098100 -0.000133425 -0.000277999 10 1 0.000139205 -0.000177046 -0.000027633 11 6 -0.000614250 0.001183230 0.000087717 12 1 -0.000005139 0.000092559 0.000008017 13 1 -0.000376680 0.000200508 0.000019772 14 1 -0.000221072 -0.000042801 -0.000314040 15 6 -0.004455997 -0.000176218 -0.000045606 16 6 0.004454930 -0.000179688 0.000050390 ------------------------------------------------------------------- Cartesian Forces: Max 0.004455997 RMS 0.001016183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000103738 Magnitude of corrector gradient = 0.0064040607 Magnitude of analytic gradient = 0.0070403224 Magnitude of difference = 0.0030376356 Angle between gradients (degrees)= 25.5563 Pt 23 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738505 1.177382 0.258674 2 1 0 1.216047 2.100324 -0.052461 3 1 0 0.730380 1.157166 1.342347 4 6 0 1.495370 -0.008240 -0.283686 5 1 0 1.937257 0.117741 -1.257029 6 1 0 2.088951 -2.008132 -0.112526 7 1 0 1.137273 -1.336698 1.290949 8 6 0 -0.738682 1.177273 -0.258672 9 1 0 -1.216361 2.100144 0.052466 10 1 0 -0.730552 1.157063 -1.342345 11 6 0 -1.495373 -0.008463 0.283682 12 1 0 -1.937290 0.117453 1.257021 13 1 0 -2.088653 -2.008443 0.112523 14 1 0 -1.137052 -1.336872 -1.290943 15 6 0 -1.580259 -1.171570 -0.327354 16 6 0 1.580438 -1.171335 0.327355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084746 0.000000 3 H 1.083892 1.752401 0.000000 4 C 1.507547 2.139517 2.141814 0.000000 5 H 2.203906 2.429355 3.048560 1.076352 0.000000 6 H 3.479797 4.200593 3.739183 2.093132 2.419139 7 H 2.746854 3.691081 2.527363 2.091054 3.040980 8 C 1.565161 2.171524 2.172973 2.529240 3.046306 9 H 2.171524 2.434671 2.518492 3.451343 3.948419 10 H 2.172971 2.518490 3.056451 2.726430 2.864381 11 C 2.529242 3.451344 2.726433 3.044084 3.764661 12 H 3.046314 3.948425 2.864393 3.764668 4.618719 13 H 4.261885 5.275437 4.413671 4.123470 4.754396 14 H 3.498642 4.345714 4.079429 3.116003 3.401239 15 C 3.352264 4.312794 3.681028 3.288576 3.859992 16 C 2.496004 3.313728 2.678568 1.316585 2.073478 6 7 8 9 10 6 H 0.000000 7 H 1.823803 0.000000 8 C 4.261886 3.498655 0.000000 9 H 5.275438 4.345725 1.084746 0.000000 10 H 4.413674 4.079443 1.083892 1.752401 0.000000 11 C 4.123474 3.116026 1.507547 2.139517 2.141814 12 H 4.754408 3.401271 2.203906 2.429352 3.048558 13 H 4.183662 3.499504 3.479798 4.200593 3.739185 14 H 3.499479 3.440744 2.746854 3.691086 2.527369 15 C 3.769494 3.167199 2.496004 3.313729 2.678571 16 C 1.073457 1.073431 3.352269 4.312798 3.681034 11 12 13 14 15 11 C 0.000000 12 H 1.076352 0.000000 13 H 2.093131 2.419136 0.000000 14 H 2.091054 3.040980 1.823806 0.000000 15 C 1.316583 2.073474 1.073458 1.073434 0.000000 16 C 3.288585 3.860008 3.769500 3.167182 3.227793 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7868221 3.0437391 2.1095548 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 224.4567148548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.687521137 A.U. after 9 cycles Convg = 0.3568D-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 -0.001454358 -0.000799825 0.000560828 2 1 0.000020619 0.000027911 0.000216357 3 1 -0.000129615 -0.000201411 0.000118263 4 6 0.001346621 -0.000324089 0.000540479 5 1 -0.000029502 0.000109632 -0.000042766 6 1 0.000530063 0.000010907 -0.000097828 7 1 0.000620286 -0.000019626 -0.000140326 8 6 0.001454336 -0.000799518 -0.000560369 9 1 -0.000020524 0.000027800 -0.000216406 10 1 0.000129546 -0.000201453 -0.000118592 11 6 -0.001346172 -0.000321602 -0.000538781 12 1 0.000029333 0.000109922 0.000042769 13 1 -0.000529707 0.000011126 0.000097593 14 1 -0.000621639 -0.000019476 0.000142301 15 6 -0.003609593 0.001192900 0.000058737 16 6 0.003610305 0.001196803 -0.000062260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003610305 RMS 0.000925804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000082641 Magnitude of corrector gradient = 0.0064619605 Magnitude of analytic gradient = 0.0064141570 Magnitude of difference = 0.0027203149 Angle between gradients (degrees)= 24.3897 Pt 23 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736882 1.177296 0.258073 2 1 0 1.215448 2.100140 -0.052699 3 1 0 0.729774 1.157113 1.341994 4 6 0 1.495740 -0.008570 -0.283450 5 1 0 1.937191 0.117570 -1.256993 6 1 0 2.089765 -2.007754 -0.112396 7 1 0 1.138704 -1.336559 1.290776 8 6 0 -0.737059 1.177187 -0.258071 9 1 0 -1.215760 2.099960 0.052703 10 1 0 -0.729948 1.157009 -1.341992 11 6 0 -1.495742 -0.008791 0.283449 12 1 0 -1.937221 0.117285 1.256987 13 1 0 -2.089465 -2.008066 0.112393 14 1 0 -1.138494 -1.336731 -1.290771 15 6 0 -1.579756 -1.171165 -0.327135 16 6 0 1.579935 -1.170928 0.327134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085010 0.000000 3 H 1.084132 1.752240 0.000000 4 C 1.508439 2.139735 2.141866 0.000000 5 H 2.204356 2.429366 3.048481 1.076371 0.000000 6 H 3.480241 4.200332 3.739146 2.092573 2.418757 7 H 2.747253 3.690761 2.527498 2.090268 3.040263 8 C 1.561700 2.169401 2.170762 2.528251 3.045036 9 H 2.169400 2.433491 2.517207 3.451251 3.947945 10 H 2.170763 2.517208 3.055253 2.726311 2.863789 11 C 2.528252 3.451251 2.726311 3.044724 3.764831 12 H 3.045042 3.947950 2.863797 3.764839 4.618567 13 H 4.260984 5.275136 4.413432 4.124121 4.754735 14 H 3.498040 4.345797 4.079355 3.117354 3.402348 15 C 3.350306 4.311603 3.679783 3.288194 3.859325 16 C 2.495929 3.313158 2.678151 1.315667 2.072998 6 7 8 9 10 6 H 0.000000 7 H 1.823160 0.000000 8 C 4.260987 3.498047 0.000000 9 H 5.275137 4.345801 1.085009 0.000000 10 H 4.413436 4.079364 1.084132 1.752240 0.000000 11 C 4.124125 3.117368 1.508439 2.139735 2.141866 12 H 4.754747 3.402370 2.204356 2.429363 3.048479 13 H 4.185272 3.501512 3.480242 4.200333 3.739147 14 H 3.501499 3.442385 2.747254 3.690765 2.527504 15 C 3.769799 3.167810 2.495931 3.313160 2.678154 16 C 1.073960 1.072718 3.350309 4.311604 3.679787 11 12 13 14 15 11 C 0.000000 12 H 1.076371 0.000000 13 H 2.092574 2.418758 0.000000 14 H 2.090268 3.040263 1.823158 0.000000 15 C 1.315669 2.072999 1.073960 1.072716 0.000000 16 C 3.288200 3.859340 3.769802 3.167800 3.226719 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7890003 3.0451693 2.1104042 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 224.5116462507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.687521676 A.U. after 9 cycles Convg = 0.3377D-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 0.000202319 -0.000912352 0.001176239 2 1 -0.000075675 -0.000076390 0.000243543 3 1 -0.000151420 -0.000177828 0.000016102 4 6 0.000709882 0.000908884 -0.000050289 5 1 0.000016556 0.000094649 -0.000011533 6 1 0.000318561 0.000255529 0.000005928 7 1 0.000244586 -0.000060561 0.000276151 8 6 -0.000202025 -0.000912441 -0.001176618 9 1 0.000075573 -0.000076248 -0.000243536 10 1 0.000151524 -0.000177778 -0.000015826 11 6 -0.000710354 0.000906805 0.000049213 12 1 -0.000016502 0.000094530 0.000011589 13 1 -0.000318783 0.000255204 -0.000005722 14 1 -0.000243939 -0.000060760 -0.000277524 15 6 -0.004474063 -0.000029729 0.000021090 16 6 0.004473760 -0.000031515 -0.000018808 ------------------------------------------------------------------- Cartesian Forces: Max 0.004474063 RMS 0.001000984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000064659 Magnitude of corrector gradient = 0.0063600799 Magnitude of analytic gradient = 0.0069350231 Magnitude of difference = 0.0023745114 Angle between gradients (degrees)= 19.9767 Pt 23 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738200 1.177398 0.258568 2 1 0 1.216022 2.100260 -0.052500 3 1 0 0.730255 1.157192 1.342249 4 6 0 1.495371 -0.008323 -0.283662 5 1 0 1.937138 0.117604 -1.257088 6 1 0 2.088515 -2.008177 -0.112612 7 1 0 1.137373 -1.336624 1.291012 8 6 0 -0.738377 1.177289 -0.258566 9 1 0 -1.216335 2.100080 0.052504 10 1 0 -0.730428 1.157089 -1.342248 11 6 0 -1.495374 -0.008546 0.283659 12 1 0 -1.937169 0.117317 1.257081 13 1 0 -2.088215 -2.008488 0.112609 14 1 0 -1.137157 -1.336797 -1.291007 15 6 0 -1.580229 -1.171493 -0.327348 16 6 0 1.580408 -1.171257 0.327349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084781 0.000000 3 H 1.083899 1.752333 0.000000 4 C 1.507732 2.139532 2.141826 0.000000 5 H 2.204049 2.429397 3.048585 1.076371 0.000000 6 H 3.479801 4.200490 3.739125 2.092963 2.419026 7 H 2.746923 3.690987 2.527349 2.090967 3.040924 8 C 1.564515 2.171177 2.172532 2.529019 3.046040 9 H 2.171178 2.434622 2.518272 3.451337 3.948372 10 H 2.172531 2.518270 3.056161 2.726347 2.864208 11 C 2.529021 3.451337 2.726350 3.044078 3.764566 12 H 3.046047 3.948377 2.864218 3.764573 4.618583 13 H 4.261431 5.275135 4.413312 4.123079 4.753926 14 H 3.498475 4.345654 4.079369 3.116054 3.401136 15 C 3.351970 4.312647 3.680851 3.288494 3.859801 16 C 2.496042 3.313591 2.678518 1.316427 2.073370 6 7 8 9 10 6 H 0.000000 7 H 1.823681 0.000000 8 C 4.261433 3.498484 0.000000 9 H 5.275137 4.345662 1.084782 0.000000 10 H 4.413315 4.079380 1.083899 1.752333 0.000000 11 C 4.123083 3.116073 1.507733 2.139532 2.141826 12 H 4.753937 3.401163 2.204049 2.429394 3.048583 13 H 4.182797 3.499208 3.479801 4.200490 3.739127 14 H 3.499189 3.440975 2.746924 3.690991 2.527354 15 C 3.769063 3.167289 2.496042 3.313592 2.678521 16 C 1.073393 1.073440 3.351974 4.312651 3.680857 11 12 13 14 15 11 C 0.000000 12 H 1.076371 0.000000 13 H 2.092962 2.419024 0.000000 14 H 2.090967 3.040924 1.823682 0.000000 15 C 1.316426 2.073368 1.073393 1.073441 0.000000 16 C 3.288501 3.859816 3.769067 3.167277 3.227733 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7870575 3.0440909 2.1097474 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 224.4673018483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.687521627 A.U. after 8 cycles Convg = 0.8987D-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 -0.001137602 -0.000837537 0.000648234 2 1 -0.000002113 0.000021265 0.000217490 3 1 -0.000131393 -0.000200170 0.000125390 4 6 0.001264027 -0.000107444 0.000439643 5 1 -0.000035227 0.000112246 -0.000032045 6 1 0.000578760 -0.000019040 -0.000111508 7 1 0.000613768 -0.000012053 -0.000145122 8 6 0.001137541 -0.000837245 -0.000647995 9 1 0.000002207 0.000021167 -0.000217528 10 1 0.000131376 -0.000200197 -0.000125582 11 6 -0.001263660 -0.000105965 -0.000438627 12 1 0.000035133 0.000112356 0.000032044 13 1 -0.000578631 -0.000019084 0.000111463 14 1 -0.000614313 -0.000012027 0.000145866 15 6 -0.003588439 0.001040673 -0.000055586 16 6 0.003588567 0.001043053 0.000053862 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588567 RMS 0.000891265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046403 Magnitude of corrector gradient = 0.0064216987 Magnitude of analytic gradient = 0.0061748629 Magnitude of difference = 0.0020153645 Angle between gradients (degrees)= 18.2767 Pt 23 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737134 1.177284 0.258138 2 1 0 1.215446 2.100136 -0.052735 3 1 0 0.729873 1.157168 1.342031 4 6 0 1.495671 -0.008517 -0.283473 5 1 0 1.937022 0.117488 -1.257072 6 1 0 2.089738 -2.007866 -0.112352 7 1 0 1.138742 -1.336416 1.290930 8 6 0 -0.737311 1.177176 -0.258137 9 1 0 -1.215758 2.099956 0.052739 10 1 0 -0.730047 1.157064 -1.342030 11 6 0 -1.495673 -0.008739 0.283471 12 1 0 -1.937053 0.117202 1.257066 13 1 0 -2.089438 -2.008178 0.112349 14 1 0 -1.138529 -1.336588 -1.290925 15 6 0 -1.579749 -1.171206 -0.327183 16 6 0 1.579927 -1.170970 0.327183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084933 0.000000 3 H 1.084104 1.752239 0.000000 4 C 1.508259 2.139669 2.141853 0.000000 5 H 2.204260 2.429402 3.048521 1.076366 0.000000 6 H 3.480227 4.200431 3.739238 2.092748 2.418850 7 H 2.747114 3.690692 2.527399 2.090325 3.040297 8 C 1.562219 2.169632 2.171075 2.528383 3.045139 9 H 2.169632 2.433491 2.517261 3.451166 3.947887 10 H 2.171075 2.517262 3.055413 2.726342 2.863773 11 C 2.528383 3.451167 2.726342 3.044596 3.764652 12 H 3.045145 3.947892 2.863781 3.764659 4.618371 13 H 4.261213 5.275202 4.413621 4.124115 4.754593 14 H 3.498180 4.345732 4.079486 3.117329 3.402132 15 C 3.350516 4.311626 3.679940 3.288155 3.859159 16 C 2.495869 3.313203 2.678196 1.315787 2.073042 6 7 8 9 10 6 H 0.000000 7 H 1.823304 0.000000 8 C 4.261215 3.498188 0.000000 9 H 5.275203 4.345738 1.084933 0.000000 10 H 4.413624 4.079496 1.084104 1.752239 0.000000 11 C 4.124119 3.117345 1.508259 2.139669 2.141853 12 H 4.754604 3.402155 2.204260 2.429400 3.048520 13 H 4.185213 3.501637 3.480227 4.200432 3.739240 14 H 3.501622 3.442664 2.747114 3.690696 2.527404 15 C 3.769786 3.167929 2.495870 3.313206 2.678199 16 C 1.074008 1.072765 3.350519 4.311628 3.679945 11 12 13 14 15 11 C 0.000000 12 H 1.076366 0.000000 13 H 2.092748 2.418850 0.000000 14 H 2.090325 3.040296 1.823304 0.000000 15 C 1.315788 2.073043 1.074008 1.072765 0.000000 16 C 3.288162 3.859173 3.769790 3.167918 3.226724 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887856 3.0450672 2.1103626 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 224.5062020347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.687521741 A.U. after 8 cycles Convg = 0.6698D-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 -0.000065670 -0.000893044 0.001104501 2 1 -0.000043054 -0.000040832 0.000233394 3 1 -0.000144599 -0.000183999 0.000027213 4 6 0.000787478 0.000715591 0.000006986 5 1 0.000015328 0.000102097 -0.000015103 6 1 0.000292109 0.000285614 0.000019183 7 1 0.000267370 -0.000068700 0.000245637 8 6 0.000065953 -0.000893121 -0.001104712 9 1 0.000042966 -0.000040713 -0.000233388 10 1 0.000144660 -0.000183967 -0.000027061 11 6 -0.000787813 0.000714444 -0.000007436 12 1 -0.000015336 0.000102112 0.000015167 13 1 -0.000292162 0.000285478 -0.000019122 14 1 -0.000267358 -0.000068800 -0.000245922 15 6 -0.004454566 0.000084158 0.000064183 16 6 0.004454693 0.000083682 -0.000063522 ------------------------------------------------------------------- Cartesian Forces: Max 0.004454693 RMS 0.000988198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037361 Magnitude of corrector gradient = 0.0063004055 Magnitude of analytic gradient = 0.0068464380 Magnitude of difference = 0.0017729202 Angle between gradients (degrees)= 14.7555 Pt 23 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738012 1.177414 0.258499 2 1 0 1.216062 2.100247 -0.052539 3 1 0 0.730264 1.157225 1.342213 4 6 0 1.495397 -0.008382 -0.283645 5 1 0 1.937079 0.117526 -1.257124 6 1 0 2.088257 -2.008215 -0.112653 7 1 0 1.137427 -1.336576 1.291032 8 6 0 -0.738189 1.177306 -0.258497 9 1 0 -1.216376 2.100067 0.052544 10 1 0 -0.730437 1.157122 -1.342211 11 6 0 -1.495399 -0.008605 0.283643 12 1 0 -1.937110 0.117240 1.257117 13 1 0 -2.087957 -2.008526 0.112651 14 1 0 -1.137214 -1.336749 -1.291027 15 6 0 -1.580199 -1.171446 -0.327347 16 6 0 1.580378 -1.171210 0.327348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084849 0.000000 3 H 1.083929 1.752320 0.000000 4 C 1.507868 2.139569 2.141841 0.000000 5 H 2.204141 2.429418 3.048594 1.076382 0.000000 6 H 3.479821 4.200452 3.739090 2.092857 2.418976 7 H 2.746963 3.690952 2.527340 2.090897 3.040881 8 C 1.564115 2.171022 2.172333 2.528912 3.045890 9 H 2.171023 2.434707 2.518254 3.451419 3.948414 10 H 2.172332 2.518253 3.056105 2.726408 2.864200 11 C 2.528913 3.451420 2.726409 3.044122 3.764542 12 H 3.045896 3.948419 2.864209 3.764549 4.618522 13 H 4.261172 5.275021 4.413182 4.122869 4.753661 14 H 3.498360 4.345653 4.079379 3.116090 3.401080 15 C 3.351785 4.312606 3.680813 3.288452 3.859686 16 C 2.496068 3.313529 2.678480 1.316321 2.073313 6 7 8 9 10 6 H 0.000000 7 H 1.823598 0.000000 8 C 4.261175 3.498368 0.000000 9 H 5.275023 4.345660 1.084849 0.000000 10 H 4.413186 4.079389 1.083929 1.752319 0.000000 11 C 4.122873 3.116106 1.507868 2.139569 2.141841 12 H 4.753673 3.401104 2.204141 2.429415 3.048593 13 H 4.182287 3.499028 3.479820 4.200453 3.739092 14 H 3.499013 3.441078 2.746964 3.690955 2.527346 15 C 3.768799 3.167319 2.496068 3.313530 2.678483 16 C 1.073368 1.073424 3.351789 4.312610 3.680818 11 12 13 14 15 11 C 0.000000 12 H 1.076381 0.000000 13 H 2.092857 2.418975 0.000000 14 H 2.090896 3.040880 1.823598 0.000000 15 C 1.316321 2.073312 1.073368 1.073424 0.000000 16 C 3.288459 3.859701 3.768802 3.167308 3.227673 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7871674 3.0442795 2.1098453 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 224.4725367936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.687521499 A.U. after 8 cycles Convg = 0.5913D-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 -0.000915113 -0.000841046 0.000705177 2 1 -0.000034502 -0.000008194 0.000224479 3 1 -0.000143004 -0.000198896 0.000110868 4 6 0.001197718 0.000043536 0.000372904 5 1 -0.000036043 0.000111326 -0.000025168 6 1 0.000602837 -0.000030136 -0.000116049 7 1 0.000602066 -0.000009138 -0.000134538 8 6 0.000915075 -0.000840797 -0.000705066 9 1 0.000034577 -0.000008256 -0.000224511 10 1 0.000143009 -0.000198909 -0.000110970 11 6 -0.001197473 0.000044272 -0.000372336 12 1 0.000036010 0.000111348 0.000025157 13 1 -0.000602822 -0.000030303 0.000116097 14 1 -0.000602151 -0.000009197 0.000134566 15 6 -0.003593680 0.000931506 -0.000112306 16 6 0.003593496 0.000932883 0.000111694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003593680 RMS 0.000873426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028716 Magnitude of corrector gradient = 0.0063959334 Magnitude of analytic gradient = 0.0060512758 Magnitude of difference = 0.0015338829 Angle between gradients (degrees)= 13.7987 Pt 23 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737296 1.177278 0.258169 2 1 0 1.215384 2.100133 -0.052814 3 1 0 0.729901 1.157230 1.342030 4 6 0 1.495627 -0.008481 -0.283491 5 1 0 1.936944 0.117440 -1.257112 6 1 0 2.089727 -2.007936 -0.112320 7 1 0 1.138743 -1.336346 1.291019 8 6 0 -0.737473 1.177169 -0.258167 9 1 0 -1.215697 2.099953 0.052818 10 1 0 -0.730075 1.157126 -1.342028 11 6 0 -1.495629 -0.008702 0.283489 12 1 0 -1.936974 0.117154 1.257106 13 1 0 -2.089428 -2.008247 0.112317 14 1 0 -1.138529 -1.336518 -1.291014 15 6 0 -1.579740 -1.171237 -0.327214 16 6 0 1.579918 -1.171001 0.327214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084869 0.000000 3 H 1.084072 1.752241 0.000000 4 C 1.508139 2.139626 2.141853 0.000000 5 H 2.204197 2.429415 3.048550 1.076362 0.000000 6 H 3.480218 4.200506 3.739323 2.092863 2.418908 7 H 2.747042 3.690684 2.527385 2.090377 3.040328 8 C 1.562545 2.169720 2.171224 2.528466 3.045229 9 H 2.169719 2.433375 2.517170 3.451068 3.947837 10 H 2.171225 2.517171 3.055438 2.726332 2.863764 11 C 2.528466 3.451069 2.726333 3.044515 3.764561 12 H 3.045235 3.947842 2.863773 3.764567 4.618282 13 H 4.261362 5.275210 4.413735 4.124118 4.754530 14 H 3.498265 4.345644 4.079551 3.117300 3.402010 15 C 3.350649 4.311598 3.680024 3.288129 3.859076 16 C 2.495835 3.313250 2.678253 1.315872 2.073075 6 7 8 9 10 6 H 0.000000 7 H 1.823394 0.000000 8 C 4.261364 3.498274 0.000000 9 H 5.275211 4.345651 1.084869 0.000000 10 H 4.413738 4.079562 1.084072 1.752241 0.000000 11 C 4.124121 3.117317 1.508139 2.139626 2.141853 12 H 4.754540 3.402035 2.204198 2.429412 3.048548 13 H 4.185188 3.501696 3.480218 4.200507 3.739325 14 H 3.501679 3.442798 2.747043 3.690688 2.527390 15 C 3.769779 3.167978 2.495835 3.313252 2.678256 16 C 1.074037 1.072798 3.350653 4.311601 3.680029 11 12 13 14 15 11 C 0.000000 12 H 1.076362 0.000000 13 H 2.092863 2.418907 0.000000 14 H 2.090377 3.040328 1.823394 0.000000 15 C 1.315872 2.073074 1.074037 1.072798 0.000000 16 C 3.288136 3.859089 3.769783 3.167966 3.226719 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7886342 3.0450176 2.1103363 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 224.5029592744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.687521400 A.U. after 8 cycles Convg = 0.6380D-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 -0.000246174 -0.000887793 0.001053561 2 1 -0.000011976 -0.000011070 0.000228278 3 1 -0.000132635 -0.000188026 0.000043937 4 6 0.000841060 0.000582400 0.000051928 5 1 0.000013924 0.000106924 -0.000017820 6 1 0.000275814 0.000303901 0.000026812 7 1 0.000282759 -0.000072122 0.000224367 8 6 0.000246420 -0.000887840 -0.001053679 9 1 0.000011905 -0.000010982 -0.000228275 10 1 0.000132678 -0.000188007 -0.000043853 11 6 -0.000841274 0.000581877 -0.000051977 12 1 -0.000013974 0.000107010 0.000017882 13 1 -0.000275782 0.000303862 -0.000026826 14 1 -0.000283097 -0.000072161 -0.000224049 15 6 -0.004439552 0.000165840 0.000095416 16 6 0.004439903 0.000166186 -0.000095704 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439903 RMS 0.000982765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025497 Magnitude of corrector gradient = 0.0062723088 Magnitude of analytic gradient = 0.0068087985 Magnitude of difference = 0.0014056422 Angle between gradients (degrees)= 11.4098 Pt 23 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737895 1.177427 0.258457 2 1 0 1.216124 2.100247 -0.052552 3 1 0 0.730301 1.157243 1.342200 4 6 0 1.495415 -0.008423 -0.283633 5 1 0 1.937055 0.117481 -1.257139 6 1 0 2.088092 -2.008236 -0.112678 7 1 0 1.137439 -1.336547 1.291034 8 6 0 -0.738071 1.177319 -0.258455 9 1 0 -1.216437 2.100067 0.052557 10 1 0 -0.730474 1.157140 -1.342198 11 6 0 -1.495417 -0.008645 0.283631 12 1 0 -1.937085 0.117194 1.257132 13 1 0 -2.087791 -2.008547 0.112676 14 1 0 -1.137228 -1.336719 -1.291029 15 6 0 -1.580169 -1.171417 -0.327344 16 6 0 1.580348 -1.171180 0.327344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084908 0.000000 3 H 1.083958 1.752317 0.000000 4 C 1.507959 2.139601 2.141848 0.000000 5 H 2.204201 2.429431 3.048594 1.076388 0.000000 6 H 3.479831 4.200426 3.739054 2.092784 2.418941 7 H 2.746984 3.690931 2.527325 2.090846 3.040850 8 C 1.563865 2.170961 2.172238 2.528849 3.045805 9 H 2.170961 2.434831 2.518310 3.451506 3.948476 10 H 2.172237 2.518309 3.056119 2.726478 2.864235 11 C 2.528850 3.451507 2.726479 3.044153 3.764538 12 H 3.045811 3.948481 2.864243 3.764545 4.618498 13 H 4.261008 5.274974 4.413118 4.122733 4.753502 14 H 3.498274 4.345667 4.079388 3.116092 3.401038 15 C 3.351664 4.312603 3.680803 3.288417 3.859617 16 C 2.496083 3.313490 2.678446 1.316249 2.073276 6 7 8 9 10 6 H 0.000000 7 H 1.823544 0.000000 8 C 4.261010 3.498282 0.000000 9 H 5.274976 4.345673 1.084908 0.000000 10 H 4.413121 4.079398 1.083958 1.752317 0.000000 11 C 4.122738 3.116107 1.507959 2.139601 2.141848 12 H 4.753513 3.401061 2.204201 2.429428 3.048593 13 H 4.181960 3.498889 3.479831 4.200426 3.739056 14 H 3.498876 3.441098 2.746984 3.690934 2.527330 15 C 3.768619 3.167303 2.496083 3.313492 2.678448 16 C 1.073353 1.073412 3.351668 4.312606 3.680808 11 12 13 14 15 11 C 0.000000 12 H 1.076388 0.000000 13 H 2.092783 2.418940 0.000000 14 H 2.090845 3.040849 1.823543 0.000000 15 C 1.316248 2.073276 1.073352 1.073411 0.000000 16 C 3.288424 3.859631 3.768622 3.167294 3.227613 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7872319 3.0444067 2.1099086 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 224.4756783456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.687521078 A.U. after 8 cycles Convg = 0.5933D-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 -0.000766553 -0.000835561 0.000742582 2 1 -0.000062893 -0.000035683 0.000230063 3 1 -0.000154900 -0.000197883 0.000095251 4 6 0.001153641 0.000147243 0.000326837 5 1 -0.000036567 0.000110253 -0.000020628 6 1 0.000617758 -0.000037803 -0.000118711 7 1 0.000593925 -0.000007864 -0.000126257 8 6 0.000766532 -0.000835339 -0.000742540 9 1 0.000062942 -0.000035701 -0.000230092 10 1 0.000154914 -0.000197888 -0.000095307 11 6 -0.001153493 0.000147499 -0.000326549 12 1 0.000036573 0.000110232 0.000020614 13 1 -0.000617788 -0.000038014 0.000118804 14 1 -0.000593765 -0.000007973 0.000125895 15 6 -0.003599186 0.000856863 -0.000149590 16 6 0.003598860 0.000857618 0.000149628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599186 RMS 0.000864013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000021443 Magnitude of corrector gradient = 0.0063874800 Magnitude of analytic gradient = 0.0059860580 Magnitude of difference = 0.0012589935 Angle between gradients (degrees)= 11.0741 Pt 23 Step number 9 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 = 0.31217 NET REACTION COORDINATE UP TO THIS POINT = 7.21175 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 9 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733124 1.171276 0.263606 2 1 0 1.211137 2.098450 -0.035266 3 1 0 0.717989 1.141822 1.347513 4 6 0 1.502489 -0.006100 -0.282153 5 1 0 1.936419 0.126384 -1.258387 6 1 0 2.128344 -1.996558 -0.114592 7 1 0 1.175013 -1.339307 1.294203 8 6 0 -0.733300 1.171169 -0.263604 9 1 0 -1.211449 2.098271 0.035270 10 1 0 -0.718161 1.141721 -1.347512 11 6 0 -1.502492 -0.006322 0.282151 12 1 0 -1.936454 0.126100 1.258379 13 1 0 -2.128046 -1.996875 0.114588 14 1 0 -1.174798 -1.339486 -1.294196 15 6 0 -1.605865 -1.167640 -0.327380 16 6 0 1.606044 -1.167399 0.327381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085114 0.000000 3 H 1.084413 1.752258 0.000000 4 C 1.508639 2.138918 2.142190 0.000000 5 H 2.203674 2.431276 3.050640 1.076513 0.000000 6 H 3.482074 4.197219 3.738486 2.093249 2.419088 7 H 2.749623 3.686050 2.523433 2.090354 3.040347 8 C 1.558316 2.166292 2.168594 2.526868 3.034562 9 H 2.166292 2.423612 2.521806 3.448855 3.933314 10 H 2.168594 2.521807 3.053799 2.717310 2.843527 11 C 2.526867 3.448855 2.717309 3.057508 3.770541 12 H 3.034569 3.933320 2.843538 3.770550 4.618794 13 H 4.271496 5.286235 4.412646 4.159492 4.786770 14 H 3.517220 4.370010 4.088784 3.157533 3.439437 15 C 3.360157 4.322981 3.679562 3.318597 3.884462 16 C 2.497090 3.309567 2.676156 1.315625 2.073085 6 7 8 9 10 6 H 0.000000 7 H 1.823601 0.000000 8 C 4.271499 3.517231 0.000000 9 H 5.286237 4.370018 1.085114 0.000000 10 H 4.412650 4.088798 1.084413 1.752258 0.000000 11 C 4.159497 3.157552 1.508639 2.138918 2.142190 12 H 4.786785 3.439467 2.203675 2.431272 3.050638 13 H 4.262556 3.568486 3.482076 4.197221 3.738489 14 H 3.568467 3.495915 2.749623 3.686055 2.523440 15 C 3.831018 3.223707 2.497091 3.309570 2.676160 16 C 1.075008 1.072420 3.360162 4.322985 3.679569 11 12 13 14 15 11 C 0.000000 12 H 1.076513 0.000000 13 H 2.093250 2.419088 0.000000 14 H 2.090354 3.040345 1.823600 0.000000 15 C 1.315626 2.073086 1.075008 1.072418 0.000000 16 C 3.318605 3.884481 3.831023 3.223694 3.277967 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8171683 2.9929890 2.0918715 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 224.1520799207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688113456 A.U. after 9 cycles Convg = 0.9064D-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 0.001264039 -0.000799811 0.001629370 2 1 0.000042820 -0.000095153 0.000255849 3 1 -0.000054978 -0.000156865 -0.000129003 4 6 0.000259655 0.000764768 -0.000129959 5 1 0.000023055 0.000068594 0.000070362 6 1 -0.000302652 0.000792963 0.000213303 7 1 -0.000107030 -0.000090629 0.000488889 8 6 -0.001263759 -0.000800194 -0.001629566 9 1 -0.000042807 -0.000095078 -0.000255833 10 1 0.000055048 -0.000156863 0.000129161 11 6 -0.000260266 0.000762905 0.000128979 12 1 -0.000022993 0.000068576 -0.000070226 13 1 0.000302607 0.000792969 -0.000213241 14 1 0.000107587 -0.000090871 -0.000490191 15 6 -0.005004148 -0.000481983 0.000432849 16 6 0.005003823 -0.000483327 -0.000430743 ------------------------------------------------------------------- Cartesian Forces: Max 0.005004148 RMS 0.001157867 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 0.735989 1.171746 0.264995 2 1 0 1.214366 2.098744 -0.033769 3 1 0 0.719476 1.141546 1.348329 4 6 0 1.501858 -0.006086 -0.282367 5 1 0 1.936394 0.126422 -1.258311 6 1 0 2.122054 -1.997209 -0.116470 7 1 0 1.171447 -1.339725 1.294055 8 6 0 -0.736165 1.171637 -0.264994 9 1 0 -1.214678 2.098565 0.033773 10 1 0 -0.719647 1.141444 -1.348327 11 6 0 -1.501861 -0.006309 0.282365 12 1 0 -1.936428 0.126137 1.258304 13 1 0 -2.121754 -1.997525 0.116468 14 1 0 -1.171232 -1.339904 -1.294049 15 6 0 -1.606980 -1.168032 -0.327623 16 6 0 1.607159 -1.167792 0.327624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085095 0.000000 3 H 1.083880 1.752523 0.000000 4 C 1.507796 2.138870 2.142044 0.000000 5 H 2.203211 2.431232 3.050564 1.076498 0.000000 6 H 3.479793 4.196138 3.736930 2.092064 2.418280 7 H 2.748831 3.686195 2.522683 2.091141 3.041267 8 C 1.564650 2.171995 2.173156 2.529048 3.036731 9 H 2.171995 2.429983 2.526835 3.450952 3.935491 10 H 2.173156 2.526835 3.056637 2.718121 2.844808 11 C 2.529049 3.450953 2.718122 3.056345 3.770000 12 H 3.036737 3.935496 2.844817 3.770008 4.618669 13 H 4.270015 5.285044 4.409517 4.153969 4.782231 14 H 3.518025 4.370776 4.088341 3.154042 3.436383 15 C 3.363816 4.326450 3.681761 3.319192 3.885523 16 C 2.497257 3.309856 2.676352 1.316334 2.073300 6 7 8 9 10 6 H 0.000000 7 H 1.823601 0.000000 8 C 4.270019 3.518033 0.000000 9 H 5.285047 4.370783 1.085095 0.000000 10 H 4.409521 4.088352 1.083880 1.752523 0.000000 11 C 4.153975 3.154059 1.507796 2.138870 2.142044 12 H 4.782246 3.436410 2.203211 2.431228 3.050563 13 H 4.250196 3.558733 3.479793 4.196138 3.736931 14 H 3.558718 3.490906 2.748832 3.686200 2.522689 15 C 3.825939 3.221641 2.497257 3.309858 2.676355 16 C 1.072506 1.073963 3.363821 4.326453 3.681767 11 12 13 14 15 11 C 0.000000 12 H 1.076498 0.000000 13 H 2.092063 2.418279 0.000000 14 H 2.091141 3.041267 1.823600 0.000000 15 C 1.316334 2.073301 1.072506 1.073962 0.000000 16 C 3.319201 3.885540 3.825942 3.221630 3.280250 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8134671 2.9908821 2.0905522 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 224.0707328513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688118702 A.U. after 9 cycles Convg = 0.6987D-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 -0.001322187 -0.000639742 0.000300723 2 1 -0.000124332 -0.000104581 0.000223008 3 1 -0.000131542 -0.000180531 0.000131833 4 6 0.001227708 -0.000027263 0.000475360 5 1 -0.000112311 0.000066822 -0.000013030 6 1 0.000917445 -0.000499853 -0.000312709 7 1 0.000737800 0.000059364 -0.000361890 8 6 0.001322177 -0.000639358 -0.000300722 9 1 0.000124326 -0.000104626 -0.000223042 10 1 0.000131584 -0.000180516 -0.000131888 11 6 -0.001227351 -0.000026769 -0.000475161 12 1 0.000112274 0.000066694 0.000013024 13 1 -0.000917552 -0.000500279 0.000312907 14 1 -0.000737602 0.000059362 0.000361465 15 6 -0.002392007 0.001325301 -0.000444289 16 6 0.002391570 0.001325977 0.000444411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392007 RMS 0.000755132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000248374 Magnitude of corrector gradient = 0.0061264377 Magnitude of analytic gradient = 0.0052317091 Magnitude of difference = 0.0040546349 Angle between gradients (degrees)= 40.8848 Pt 24 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733390 1.171205 0.263807 2 1 0 1.211077 2.098309 -0.034732 3 1 0 0.717883 1.141380 1.347555 4 6 0 1.502121 -0.006033 -0.282051 5 1 0 1.935519 0.126171 -1.258371 6 1 0 2.128382 -1.996220 -0.114967 7 1 0 1.175310 -1.339189 1.294404 8 6 0 -0.733566 1.171097 -0.263805 9 1 0 -1.211390 2.098130 0.034736 10 1 0 -0.718054 1.141279 -1.347554 11 6 0 -1.502124 -0.006256 0.282048 12 1 0 -1.935554 0.125885 1.258363 13 1 0 -2.128086 -1.996537 0.114964 14 1 0 -1.175090 -1.339368 -1.294398 15 6 0 -1.605552 -1.167617 -0.327379 16 6 0 1.605731 -1.167377 0.327379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084819 0.000000 3 H 1.084270 1.752048 0.000000 4 C 1.508243 2.138722 2.141776 0.000000 5 H 2.203233 2.431345 3.050269 1.076342 0.000000 6 H 3.481673 4.196791 3.738049 2.093075 2.418494 7 H 2.749454 3.685685 2.522952 2.090292 3.040042 8 C 1.558954 2.166526 2.168887 2.526711 3.033983 9 H 2.166526 2.423463 2.522094 3.448333 3.932402 10 H 2.168887 2.522094 3.053773 2.716763 2.842508 11 C 2.526711 3.448333 2.716763 3.056746 3.769326 12 H 3.033990 3.932408 2.842519 3.769335 4.617267 13 H 4.271392 5.285847 4.411955 4.159102 4.785898 14 H 3.517566 4.370146 4.088688 3.157544 3.438748 15 C 3.360095 4.322652 3.679025 3.317976 3.883275 16 C 2.496795 3.309317 2.675704 1.315621 2.072831 6 7 8 9 10 6 H 0.000000 7 H 1.823832 0.000000 8 C 4.271393 3.517579 0.000000 9 H 5.285848 4.370156 1.084819 0.000000 10 H 4.411958 4.088703 1.084270 1.752048 0.000000 11 C 4.159105 3.157566 1.508243 2.138722 2.141776 12 H 4.785910 3.438781 2.203234 2.431343 3.050267 13 H 4.262674 3.568698 3.481675 4.196793 3.738052 14 H 3.568675 3.496609 2.749454 3.685690 2.522957 15 C 3.830662 3.223788 2.496795 3.309320 2.675707 16 C 1.075088 1.072342 3.360100 4.322655 3.679031 11 12 13 14 15 11 C 0.000000 12 H 1.076342 0.000000 13 H 2.093076 2.418493 0.000000 14 H 2.090292 3.040042 1.823834 0.000000 15 C 1.315621 2.072830 1.075089 1.072344 0.000000 16 C 3.317984 3.883292 3.830667 3.223772 3.277354 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8176648 2.9937821 2.0923727 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 224.1704331770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688110933 A.U. after 9 cycles Convg = 0.6810D-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 0.000830906 -0.000851844 0.001560930 2 1 0.000149149 0.000058244 0.000194445 3 1 -0.000060106 -0.000138602 -0.000030995 4 6 0.000317027 0.000648718 -0.000102797 5 1 0.000087770 0.000097223 -0.000041652 6 1 -0.000381756 0.000795577 0.000261916 7 1 -0.000129498 -0.000127789 0.000529418 8 6 -0.000830640 -0.000852153 -0.001560940 9 1 -0.000149150 0.000058241 -0.000194438 10 1 0.000060138 -0.000138602 0.000031039 11 6 -0.000317445 0.000648341 0.000102801 12 1 -0.000087847 0.000097423 0.000041774 13 1 0.000381968 0.000795923 -0.000262131 14 1 0.000128668 -0.000127727 -0.000528390 15 6 -0.005136815 -0.000481951 0.000504397 16 6 0.005137633 -0.000481021 -0.000505376 ------------------------------------------------------------------- Cartesian Forces: Max 0.005137633 RMS 0.001164202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000291763 Magnitude of corrector gradient = 0.0056391020 Magnitude of analytic gradient = 0.0080658272 Magnitude of difference = 0.0043984501 Angle between gradients (degrees)= 31.5630 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 0.735515 1.171767 0.264816 2 1 0 1.214376 2.098672 -0.033706 3 1 0 0.719310 1.141484 1.348182 4 6 0 1.501675 -0.006145 -0.282378 5 1 0 1.936156 0.126303 -1.258380 6 1 0 2.121945 -1.997184 -0.116305 7 1 0 1.171408 -1.339617 1.294170 8 6 0 -0.735690 1.171659 -0.264815 9 1 0 -1.214689 2.098493 0.033710 10 1 0 -0.719481 1.141382 -1.348180 11 6 0 -1.501678 -0.006367 0.282376 12 1 0 -1.936188 0.126019 1.258373 13 1 0 -2.121644 -1.997500 0.116303 14 1 0 -1.171199 -1.339795 -1.294165 15 6 0 -1.606829 -1.167990 -0.327667 16 6 0 1.607008 -1.167750 0.327667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085162 0.000000 3 H 1.083910 1.752402 0.000000 4 C 1.507946 2.138839 2.141932 0.000000 5 H 2.203330 2.431261 3.050487 1.076520 0.000000 6 H 3.479899 4.196015 3.736756 2.092021 2.418274 7 H 2.748932 3.686046 2.522533 2.091107 3.041262 8 C 1.563635 2.171526 2.172486 2.528505 3.036232 9 H 2.171525 2.430000 2.526668 3.450803 3.935333 10 H 2.172485 2.526668 3.056221 2.717772 2.844443 11 C 2.528506 3.450804 2.717773 3.055991 3.769646 12 H 3.036238 3.935338 2.844452 3.769654 4.618343 13 H 4.269622 5.284899 4.409282 4.153660 4.781845 14 H 3.517659 4.370673 4.088125 3.153822 3.436041 15 C 3.363343 4.326280 3.681449 3.318846 3.885121 16 C 2.497357 3.309722 2.676195 1.316274 2.073271 6 7 8 9 10 6 H 0.000000 7 H 1.823556 0.000000 8 C 4.269626 3.517665 0.000000 9 H 5.284902 4.370677 1.085162 0.000000 10 H 4.409287 4.088133 1.083910 1.752401 0.000000 11 C 4.153666 3.153834 1.507946 2.138839 2.141932 12 H 4.781859 3.436063 2.203329 2.431258 3.050485 13 H 4.249960 3.558704 3.479898 4.196016 3.736757 14 H 3.558695 3.491029 2.748933 3.686050 2.522539 15 C 3.825702 3.221555 2.497357 3.309724 2.676197 16 C 1.072489 1.073971 3.363347 4.326283 3.681454 11 12 13 14 15 11 C 0.000000 12 H 1.076520 0.000000 13 H 2.092020 2.418275 0.000000 14 H 2.091107 3.041261 1.823552 0.000000 15 C 1.316274 2.073273 1.072488 1.073969 0.000000 16 C 3.318854 3.885137 3.825704 3.221548 3.279972 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8136466 2.9917025 2.0909682 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 224.0876200695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688117765 A.U. after 9 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 -0.000867963 -0.000652084 0.000473775 2 1 -0.000163086 -0.000126119 0.000215954 3 1 -0.000142512 -0.000175039 0.000130239 4 6 0.001185742 0.000052716 0.000413666 5 1 -0.000114548 0.000066921 0.000000217 6 1 0.000926811 -0.000507847 -0.000322100 7 1 0.000729366 0.000059995 -0.000370506 8 6 0.000867964 -0.000651813 -0.000473840 9 1 0.000163096 -0.000126108 -0.000215982 10 1 0.000142553 -0.000175020 -0.000130246 11 6 -0.001185603 0.000052175 -0.000414083 12 1 0.000114652 0.000066660 -0.000000266 13 1 -0.000927057 -0.000508385 0.000322419 14 1 -0.000728332 0.000059788 0.000368743 15 6 -0.002411447 0.001282455 -0.000502064 16 6 0.002410367 0.001281706 0.000504073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411447 RMS 0.000729136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000198171 Magnitude of corrector gradient = 0.0060823362 Magnitude of analytic gradient = 0.0050516054 Magnitude of difference = 0.0035236819 Angle between gradients (degrees)= 35.3893 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 0.733956 1.171255 0.264011 2 1 0 1.211461 2.098296 -0.034646 3 1 0 0.718114 1.141433 1.347664 4 6 0 1.502049 -0.006040 -0.282060 5 1 0 1.935452 0.126091 -1.258407 6 1 0 2.127550 -1.996400 -0.115129 7 1 0 1.174932 -1.339091 1.294455 8 6 0 -0.734132 1.171148 -0.264009 9 1 0 -1.211774 2.098117 0.034650 10 1 0 -0.718285 1.141332 -1.347663 11 6 0 -1.502052 -0.006263 0.282057 12 1 0 -1.935485 0.125804 1.258399 13 1 0 -2.127254 -1.996717 0.115127 14 1 0 -1.174710 -1.339270 -1.294449 15 6 0 -1.605562 -1.167651 -0.327414 16 6 0 1.605741 -1.167411 0.327415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084717 0.000000 3 H 1.084180 1.752072 0.000000 4 C 1.508040 2.138664 2.141787 0.000000 5 H 2.203115 2.431326 3.050318 1.076360 0.000000 6 H 3.481363 4.196693 3.737951 2.093000 2.418461 7 H 2.749203 3.685576 2.522799 2.090318 3.040107 8 C 1.560157 2.167382 2.169653 2.527173 3.034411 9 H 2.167382 2.424226 2.522641 3.448567 3.932673 10 H 2.169652 2.522640 3.054182 2.716957 2.842710 11 C 2.527174 3.448568 2.716958 3.056608 3.769215 12 H 3.034418 3.932678 2.842720 3.769223 4.617193 13 H 4.271386 5.285696 4.411718 4.158412 4.785236 14 H 3.517747 4.370100 4.088696 3.157131 3.438268 15 C 3.360597 4.322932 3.679297 3.317928 3.883207 16 C 2.496676 3.309288 2.675734 1.315673 2.072846 6 7 8 9 10 6 H 0.000000 7 H 1.823860 0.000000 8 C 4.271388 3.517760 0.000000 9 H 5.285697 4.370111 1.084717 0.000000 10 H 4.411721 4.088711 1.084180 1.752072 0.000000 11 C 4.158415 3.157154 1.508040 2.138664 2.141787 12 H 4.785247 3.438301 2.203116 2.431324 3.050317 13 H 4.261030 3.567592 3.481364 4.196694 3.737954 14 H 3.567568 3.496175 2.749202 3.685581 2.522805 15 C 3.829885 3.223507 2.496676 3.309290 2.675738 16 C 1.074874 1.072491 3.360602 4.322936 3.679304 11 12 13 14 15 11 C 0.000000 12 H 1.076359 0.000000 13 H 2.093000 2.418459 0.000000 14 H 2.090319 3.040108 1.823864 0.000000 15 C 1.315672 2.072843 1.074874 1.072494 0.000000 16 C 3.317936 3.883223 3.829890 3.223490 3.277387 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8172364 2.9935527 2.0922414 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 224.1599543789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688113850 A.U. after 9 cycles Convg = 0.5177D-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 0.000283936 -0.000851113 0.001347565 2 1 0.000165096 0.000109269 0.000178987 3 1 -0.000055118 -0.000145751 0.000012585 4 6 0.000448964 0.000567816 -0.000073606 5 1 0.000067632 0.000096707 -0.000037972 6 1 -0.000276410 0.000689463 0.000217454 7 1 -0.000045870 -0.000118861 0.000447870 8 6 -0.000283726 -0.000851326 -0.001347520 9 1 -0.000165115 0.000109249 -0.000178979 10 1 0.000055141 -0.000145755 -0.000012596 11 6 -0.000449120 0.000568529 0.000074288 12 1 -0.000067789 0.000097000 0.000038091 13 1 0.000276721 0.000689879 -0.000217758 14 1 0.000044518 -0.000118669 -0.000445898 15 6 -0.004893263 -0.000349350 0.000409609 16 6 0.004894404 -0.000347086 -0.000412119 ------------------------------------------------------------------- Cartesian Forces: Max 0.004894404 RMS 0.001086221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000184787 Magnitude of corrector gradient = 0.0055403493 Magnitude of analytic gradient = 0.0075255616 Magnitude of difference = 0.0033777866 Angle between gradients (degrees)= 24.4339 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 0.735119 1.171776 0.264631 2 1 0 1.214113 2.098619 -0.033958 3 1 0 0.719332 1.141631 1.348073 4 6 0 1.501683 -0.006177 -0.282368 5 1 0 1.935997 0.126164 -1.258434 6 1 0 2.122105 -1.997275 -0.116166 7 1 0 1.171487 -1.339523 1.294174 8 6 0 -0.735294 1.171669 -0.264629 9 1 0 -1.214426 2.098439 0.033962 10 1 0 -0.719503 1.141529 -1.348071 11 6 0 -1.501686 -0.006400 0.282367 12 1 0 -1.936028 0.125880 1.258428 13 1 0 -2.121804 -1.997592 0.116163 14 1 0 -1.171279 -1.339700 -1.294169 15 6 0 -1.606686 -1.167965 -0.327680 16 6 0 1.606864 -1.167724 0.327680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085186 0.000000 3 H 1.083977 1.752325 0.000000 4 C 1.508113 2.138825 2.141933 0.000000 5 H 2.203438 2.431262 3.050463 1.076497 0.000000 6 H 3.480176 4.196136 3.736911 2.092132 2.418348 7 H 2.749000 3.685997 2.522593 2.091011 3.041138 8 C 1.562764 2.170861 2.172015 2.528182 3.035873 9 H 2.170861 2.429489 2.526220 3.450613 3.935139 10 H 2.172014 2.526220 3.056050 2.717834 2.844412 11 C 2.528183 3.450613 2.717834 3.056003 3.769523 12 H 3.035879 3.935143 2.844420 3.769530 4.618135 13 H 4.269537 5.284867 4.409578 4.153820 4.781799 14 H 3.517346 4.370385 4.088136 3.153847 3.435869 15 C 3.362925 4.325939 3.681404 3.318699 3.884800 16 C 2.497434 3.309687 2.676198 1.316211 2.073217 6 7 8 9 10 6 H 0.000000 7 H 1.823560 0.000000 8 C 4.269541 3.517352 0.000000 9 H 5.284870 4.370389 1.085186 0.000000 10 H 4.409582 4.088144 1.083977 1.752325 0.000000 11 C 4.153826 3.153858 1.508113 2.138825 2.141933 12 H 4.781813 3.435889 2.203438 2.431258 3.050461 13 H 4.250263 3.559007 3.480176 4.196137 3.736912 14 H 3.558999 3.491142 2.749001 3.686000 2.522598 15 C 3.825751 3.221504 2.497435 3.309690 2.676201 16 C 1.072673 1.073862 3.362929 4.325942 3.681409 11 12 13 14 15 11 C 0.000000 12 H 1.076497 0.000000 13 H 2.092132 2.418349 0.000000 14 H 2.091010 3.041137 1.823556 0.000000 15 C 1.316213 2.073219 1.072672 1.073859 0.000000 16 C 3.318706 3.884815 3.825753 3.221498 3.279695 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8137669 2.9921959 2.0911956 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 224.0981917284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688117791 A.U. after 9 cycles Convg = 0.4708D-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 -0.000465790 -0.000684780 0.000617672 2 1 -0.000162627 -0.000129267 0.000218334 3 1 -0.000159729 -0.000173481 0.000096115 4 6 0.001075049 0.000128740 0.000370597 5 1 -0.000091980 0.000076169 -0.000007218 6 1 0.000851390 -0.000403816 -0.000278420 7 1 0.000677752 0.000046891 -0.000305515 8 6 0.000465842 -0.000684608 -0.000617776 9 1 0.000162654 -0.000129247 -0.000218359 10 1 0.000159768 -0.000173460 -0.000096080 11 6 -0.001075122 0.000127482 -0.000371386 12 1 0.000092137 0.000075888 0.000007167 13 1 -0.000851675 -0.000404349 0.000278751 14 1 -0.000676522 0.000046616 0.000303421 15 6 -0.002574609 0.001141369 -0.000444340 16 6 0.002573462 0.001139854 0.000447039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574609 RMS 0.000712739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000121016 Magnitude of corrector gradient = 0.0058999414 Magnitude of analytic gradient = 0.0049379985 Magnitude of difference = 0.0027054116 Angle between gradients (degrees)= 27.0932 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 0.734393 1.171314 0.264132 2 1 0 1.211835 2.098312 -0.034715 3 1 0 0.718312 1.141607 1.347693 4 6 0 1.502022 -0.006052 -0.282086 5 1 0 1.935550 0.126020 -1.258412 6 1 0 2.126664 -1.996633 -0.115249 7 1 0 1.174402 -1.339031 1.294443 8 6 0 -0.734569 1.171206 -0.264130 9 1 0 -1.212148 2.098133 0.034719 10 1 0 -0.718483 1.141506 -1.347691 11 6 0 -1.502025 -0.006275 0.282083 12 1 0 -1.935583 0.125734 1.258404 13 1 0 -2.126367 -1.996950 0.115247 14 1 0 -1.174181 -1.339209 -1.294437 15 6 0 -1.605641 -1.167692 -0.327462 16 6 0 1.605820 -1.167452 0.327463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084705 0.000000 3 H 1.084087 1.752113 0.000000 4 C 1.507912 2.138633 2.141846 0.000000 5 H 2.203079 2.431283 3.050388 1.076384 0.000000 6 H 3.481126 4.196662 3.737941 2.092947 2.418472 7 H 2.748996 3.685564 2.522780 2.090361 3.040196 8 C 1.561061 2.168097 2.170187 2.527568 3.034889 9 H 2.168097 2.424976 2.522997 3.448866 3.933118 10 H 2.170187 2.522997 3.054418 2.717176 2.843075 11 C 2.527569 3.448867 2.717177 3.056564 3.769291 12 H 3.034896 3.933124 2.843085 3.769298 4.617363 13 H 4.271301 5.285570 4.411537 4.157734 4.784675 14 H 3.517744 4.369957 4.088622 3.156616 3.437823 15 C 3.361055 4.323269 3.679642 3.317986 3.883348 16 C 2.496642 3.309322 2.675873 1.315741 2.072871 6 7 8 9 10 6 H 0.000000 7 H 1.823862 0.000000 8 C 4.271303 3.517757 0.000000 9 H 5.285571 4.369968 1.084705 0.000000 10 H 4.411541 4.088636 1.084087 1.752112 0.000000 11 C 4.157737 3.156639 1.507912 2.138633 2.141846 12 H 4.784686 3.437855 2.203079 2.431280 3.050387 13 H 4.259272 3.566292 3.481127 4.196664 3.737944 14 H 3.566269 3.495446 2.748996 3.685569 2.522785 15 C 3.829135 3.223131 2.496642 3.309324 2.675876 16 C 1.074622 1.072665 3.361060 4.323272 3.679648 11 12 13 14 15 11 C 0.000000 12 H 1.076384 0.000000 13 H 2.092946 2.418469 0.000000 14 H 2.090362 3.040196 1.823866 0.000000 15 C 1.315740 2.072869 1.074623 1.072668 0.000000 16 C 3.317995 3.883364 3.829141 3.223115 3.277561 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8167587 2.9932795 2.0920587 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 224.1488673689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688115765 A.U. after 9 cycles Convg = 0.3861D-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 -0.000100389 -0.000816885 0.001158237 2 1 0.000149474 0.000113816 0.000180401 3 1 -0.000044433 -0.000158625 0.000061534 4 6 0.000571463 0.000478516 -0.000029357 5 1 0.000041629 0.000098282 -0.000030424 6 1 -0.000143432 0.000571700 0.000163412 7 1 0.000051925 -0.000104395 0.000354054 8 6 0.000100538 -0.000816996 -0.001158166 9 1 -0.000149513 0.000113799 -0.000180396 10 1 0.000044453 -0.000158633 -0.000061580 11 6 -0.000571408 0.000479783 0.000030346 12 1 -0.000041802 0.000098566 0.000030520 13 1 0.000143740 0.000572076 -0.000163703 14 1 -0.000053267 -0.000104189 -0.000352024 15 6 -0.004594091 -0.000184790 0.000302682 16 6 0.004595113 -0.000182025 -0.000305536 ------------------------------------------------------------------- Cartesian Forces: Max 0.004595113 RMS 0.001009048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000104910 Magnitude of corrector gradient = 0.0054884946 Magnitude of analytic gradient = 0.0069908878 Magnitude of difference = 0.0024872937 Angle between gradients (degrees)= 18.4148 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 0.734849 1.171761 0.264495 2 1 0 1.213835 2.098587 -0.034180 3 1 0 0.719391 1.141730 1.348015 4 6 0 1.501720 -0.006190 -0.282352 5 1 0 1.935880 0.126079 -1.258474 6 1 0 2.122337 -1.997333 -0.116061 7 1 0 1.171627 -1.339446 1.294163 8 6 0 -0.735025 1.171653 -0.264493 9 1 0 -1.214147 2.098408 0.034184 10 1 0 -0.719562 1.141627 -1.348013 11 6 0 -1.501722 -0.006412 0.282350 12 1 0 -1.935911 0.125794 1.258469 13 1 0 -2.122036 -1.997650 0.116059 14 1 0 -1.171419 -1.339623 -1.294159 15 6 0 -1.606529 -1.167937 -0.327675 16 6 0 1.606707 -1.167697 0.327675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085191 0.000000 3 H 1.084046 1.752288 0.000000 4 C 1.508211 2.138821 2.141928 0.000000 5 H 2.203489 2.431262 3.050439 1.076478 0.000000 6 H 3.480388 4.196265 3.737043 2.092240 2.418419 7 H 2.749028 3.685967 2.522628 2.090917 3.041021 8 C 1.562165 2.170324 2.171728 2.527976 3.035615 9 H 2.170324 2.428945 2.525857 3.450430 3.934936 10 H 2.171728 2.525857 3.056003 2.717943 2.844421 11 C 2.527976 3.450430 2.717943 3.056069 3.769457 12 H 3.035621 3.934940 2.844429 3.769464 4.617984 13 H 4.269542 5.284862 4.409890 4.154065 4.781867 14 H 3.517145 4.370157 4.088197 3.153961 3.435821 15 C 3.362575 4.325595 3.681359 3.318573 3.884524 16 C 2.497437 3.309667 2.676168 1.316151 2.073181 6 7 8 9 10 6 H 0.000000 7 H 1.823567 0.000000 8 C 4.269546 3.517151 0.000000 9 H 5.284864 4.370161 1.085191 0.000000 10 H 4.409894 4.088205 1.084047 1.752288 0.000000 11 C 4.154070 3.153972 1.508211 2.138821 2.141928 12 H 4.781880 3.435840 2.203489 2.431259 3.050438 13 H 4.250715 3.559407 3.480388 4.196266 3.737044 14 H 3.559399 3.491314 2.749029 3.685970 2.522633 15 C 3.825849 3.221479 2.497438 3.309670 2.676171 16 C 1.072880 1.073729 3.362578 4.325598 3.681364 11 12 13 14 15 11 C 0.000000 12 H 1.076478 0.000000 13 H 2.092240 2.418420 0.000000 14 H 2.090916 3.041020 1.823564 0.000000 15 C 1.316152 2.073183 1.072879 1.073726 0.000000 16 C 3.318580 3.884539 3.825850 3.221473 3.279386 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8139488 2.9925606 2.0913772 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 224.1065057547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688117437 A.U. after 8 cycles Convg = 0.9418D-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 -0.000192864 -0.000704576 0.000731065 2 1 -0.000150082 -0.000127914 0.000221147 3 1 -0.000175704 -0.000170000 0.000055884 4 6 0.000977633 0.000195183 0.000324292 5 1 -0.000070752 0.000080890 -0.000011494 6 1 0.000760740 -0.000291565 -0.000228818 7 1 0.000615092 0.000032173 -0.000227329 8 6 0.000192955 -0.000704498 -0.000731185 9 1 0.000150127 -0.000127897 -0.000221167 10 1 0.000175741 -0.000169976 -0.000055826 11 6 -0.000977851 0.000193589 -0.000325223 12 1 0.000070913 0.000080645 0.000011460 13 1 -0.000760999 -0.000292027 0.000229106 14 1 -0.000613986 0.000031903 0.000225419 15 6 -0.002770081 0.000987901 -0.000362368 16 6 0.002769118 0.000986169 0.000365038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002770081 RMS 0.000714532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070941 Magnitude of corrector gradient = 0.0057742900 Magnitude of analytic gradient = 0.0049504257 Magnitude of difference = 0.0020390589 Angle between gradients (degrees)= 20.0913 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 0.734676 1.171370 0.264198 2 1 0 1.212128 2.098334 -0.034794 3 1 0 0.718448 1.141765 1.347688 4 6 0 1.501991 -0.006063 -0.282113 5 1 0 1.935653 0.125967 -1.258405 6 1 0 2.125939 -1.996818 -0.115341 7 1 0 1.173921 -1.339013 1.294418 8 6 0 -0.734852 1.171262 -0.264196 9 1 0 -1.212441 2.098154 0.034799 10 1 0 -0.718619 1.141663 -1.347686 11 6 0 -1.501994 -0.006286 0.282110 12 1 0 -1.935685 0.125680 1.258398 13 1 0 -2.125641 -1.997135 0.115339 14 1 0 -1.173702 -1.339192 -1.294412 15 6 0 -1.605700 -1.167732 -0.327500 16 6 0 1.605879 -1.167492 0.327501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084721 0.000000 3 H 1.084016 1.752142 0.000000 4 C 1.507838 2.138614 2.141891 0.000000 5 H 2.203074 2.431243 3.050435 1.076402 0.000000 6 H 3.480960 4.196643 3.737939 2.092901 2.418475 7 H 2.748875 3.685596 2.522807 2.090415 3.040281 8 C 1.561637 2.168598 2.170511 2.527821 3.035241 9 H 2.168598 2.425568 2.523230 3.449102 3.933496 10 H 2.170511 2.523230 3.054538 2.717320 2.843373 11 C 2.527822 3.449103 2.717321 3.056513 3.769362 12 H 3.035248 3.933502 2.843383 3.769369 4.617527 13 H 4.271182 5.285462 4.411374 4.157169 4.784229 14 H 3.517682 4.369829 4.088529 3.156155 3.437451 15 C 3.361378 4.323542 3.679904 3.318023 3.883481 16 C 2.496653 3.309368 2.676001 1.315804 2.072893 6 7 8 9 10 6 H 0.000000 7 H 1.823860 0.000000 8 C 4.271184 3.517694 0.000000 9 H 5.285464 4.369838 1.084721 0.000000 10 H 4.411378 4.088542 1.084016 1.752141 0.000000 11 C 4.157173 3.156176 1.507838 2.138614 2.141892 12 H 4.784240 3.437481 2.203074 2.431241 3.050434 13 H 4.257834 3.565174 3.480960 4.196644 3.737942 14 H 3.565152 3.494764 2.748875 3.685600 2.522812 15 C 3.828515 3.222771 2.496653 3.309370 2.676004 16 C 1.074409 1.072816 3.361383 4.323546 3.679911 11 12 13 14 15 11 C 0.000000 12 H 1.076401 0.000000 13 H 2.092900 2.418473 0.000000 14 H 2.090416 3.040281 1.823864 0.000000 15 C 1.315803 2.072891 1.074409 1.072819 0.000000 16 C 3.318032 3.883496 3.828520 3.222756 3.277693 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8163414 2.9931357 2.0919347 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 224.1410118346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688116127 A.U. after 8 cycles Convg = 0.7620D-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 -0.000335431 -0.000784403 0.001026052 2 1 0.000127698 0.000105005 0.000184947 3 1 -0.000035751 -0.000169054 0.000101313 4 6 0.000664878 0.000401208 0.000014798 5 1 0.000020945 0.000100358 -0.000025914 6 1 -0.000029571 0.000470983 0.000116929 7 1 0.000134929 -0.000089957 0.000271415 8 6 0.000335541 -0.000784429 -0.001025977 9 1 -0.000127755 0.000104997 -0.000184946 10 1 0.000035771 -0.000169064 -0.000101375 11 6 -0.000664695 0.000402654 -0.000013744 12 1 -0.000021101 0.000100590 0.000025982 13 1 0.000029828 0.000471274 -0.000117165 14 1 -0.000136049 -0.000089782 -0.000269694 15 6 -0.004340475 -0.000036580 0.000212559 16 6 0.004341240 -0.000033801 -0.000215180 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341240 RMS 0.000951388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060629 Magnitude of corrector gradient = 0.0054788507 Magnitude of analytic gradient = 0.0065914111 Magnitude of difference = 0.0018657002 Angle between gradients (degrees)= 14.3165 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 0.734678 1.171743 0.264399 2 1 0 1.213609 2.098566 -0.034345 3 1 0 0.719436 1.141792 1.347978 4 6 0 1.501748 -0.006196 -0.282335 5 1 0 1.935797 0.126024 -1.258500 6 1 0 2.122553 -1.997359 -0.115979 7 1 0 1.171759 -1.339386 1.294155 8 6 0 -0.734854 1.171635 -0.264397 9 1 0 -1.213922 2.098387 0.034348 10 1 0 -0.719607 1.141690 -1.347976 11 6 0 -1.501750 -0.006418 0.282334 12 1 0 -1.935828 0.125740 1.258494 13 1 0 -2.122253 -1.997675 0.115977 14 1 0 -1.171550 -1.339563 -1.294151 15 6 0 -1.606376 -1.167916 -0.327663 16 6 0 1.606554 -1.167675 0.327663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085184 0.000000 3 H 1.084100 1.752267 0.000000 4 C 1.508262 2.138819 2.141917 0.000000 5 H 2.203505 2.431261 3.050417 1.076466 0.000000 6 H 3.480530 4.196361 3.737135 2.092319 2.418468 7 H 2.749037 3.685943 2.522644 2.090839 3.040926 8 C 1.561778 2.169938 2.171544 2.527844 3.035443 9 H 2.169939 2.428503 2.525583 3.450279 3.934768 10 H 2.171544 2.525582 3.055980 2.718024 2.844425 11 C 2.527844 3.450278 2.718024 3.056117 3.769408 12 H 3.035449 3.934772 2.844433 3.769415 4.617872 13 H 4.269578 5.284862 4.410133 4.154278 4.781951 14 H 3.517021 4.369991 4.088251 3.154070 3.435815 15 C 3.362302 4.325304 3.681294 3.318446 3.884293 16 C 2.497408 3.309651 2.676128 1.316099 2.073155 6 7 8 9 10 6 H 0.000000 7 H 1.823573 0.000000 8 C 4.269581 3.517028 0.000000 9 H 5.284865 4.369996 1.085184 0.000000 10 H 4.410138 4.088259 1.084100 1.752267 0.000000 11 C 4.154283 3.154082 1.508262 2.138819 2.141918 12 H 4.781964 3.435835 2.203505 2.431259 3.050416 13 H 4.251139 3.559770 3.480530 4.196362 3.737136 14 H 3.559761 3.491479 2.749038 3.685947 2.522650 15 C 3.825925 3.221449 2.497409 3.309653 2.676131 16 C 1.073055 1.073610 3.362306 4.325307 3.681299 11 12 13 14 15 11 C 0.000000 12 H 1.076466 0.000000 13 H 2.092320 2.418469 0.000000 14 H 2.090839 3.040925 1.823570 0.000000 15 C 1.316100 2.073157 1.073055 1.073608 0.000000 16 C 3.318453 3.884307 3.825927 3.221442 3.279082 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8141195 2.9928572 2.0915294 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 224.1131478633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688116573 A.U. after 8 cycles Convg = 0.6542D-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 -0.000023364 -0.000718007 0.000814094 2 1 -0.000134441 -0.000122530 0.000222172 3 1 -0.000185803 -0.000166463 0.000024549 4 6 0.000905120 0.000249083 0.000282528 5 1 -0.000054447 0.000082901 -0.000013545 6 1 0.000680118 -0.000198909 -0.000187262 7 1 0.000558580 0.000019145 -0.000159080 8 6 0.000023476 -0.000718001 -0.000814210 9 1 0.000134503 -0.000122522 -0.000222188 10 1 0.000185838 -0.000166438 -0.000024486 11 6 -0.000905419 0.000247430 -0.000283443 12 1 0.000054589 0.000082713 0.000013532 13 1 -0.000680321 -0.000199278 0.000187487 14 1 -0.000557713 0.000018908 0.000157546 15 6 -0.002945362 0.000856793 -0.000290251 16 6 0.002944644 0.000855176 0.000292557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002945362 RMS 0.000726307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000043322 Magnitude of corrector gradient = 0.0057005725 Magnitude of analytic gradient = 0.0050320024 Magnitude of difference = 0.0015779700 Angle between gradients (degrees)= 15.3364 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 0.734848 1.171420 0.264233 2 1 0 1.212347 2.098355 -0.034857 3 1 0 0.718550 1.141885 1.347677 4 6 0 1.501955 -0.006073 -0.282138 5 1 0 1.935728 0.125926 -1.258397 6 1 0 2.125381 -1.996955 -0.115408 7 1 0 1.173525 -1.339016 1.294393 8 6 0 -0.735024 1.171312 -0.264231 9 1 0 -1.212659 2.098176 0.034861 10 1 0 -0.718721 1.141783 -1.347675 11 6 0 -1.501958 -0.006296 0.282135 12 1 0 -1.935760 0.125639 1.258390 13 1 0 -2.125082 -1.997271 0.115406 14 1 0 -1.173307 -1.339194 -1.294388 15 6 0 -1.605726 -1.167767 -0.327528 16 6 0 1.605905 -1.167527 0.327529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084743 0.000000 3 H 1.083969 1.752161 0.000000 4 C 1.507801 2.138607 2.141921 0.000000 5 H 2.203083 2.431216 3.050461 1.076413 0.000000 6 H 3.480849 4.196627 3.737927 2.092861 2.418473 7 H 2.748810 3.685638 2.522837 2.090467 3.040353 8 C 1.561985 2.168933 2.170712 2.527970 3.035476 9 H 2.168933 2.426008 2.523400 3.449273 3.933780 10 H 2.170712 2.523400 3.054615 2.717415 2.843596 11 C 2.527971 3.449274 2.717417 3.056452 3.769404 12 H 3.035483 3.933786 2.843605 3.769411 4.617644 13 H 4.271060 5.285373 4.411240 4.156718 4.783877 14 H 3.517604 4.369726 4.088445 3.155771 3.437146 15 C 3.361587 4.323742 3.680090 3.318023 3.883563 16 C 2.496683 3.309411 2.676095 1.315855 2.072912 6 7 8 9 10 6 H 0.000000 7 H 1.823856 0.000000 8 C 4.271063 3.517615 0.000000 9 H 5.285374 4.369735 1.084743 0.000000 10 H 4.411244 4.088457 1.083969 1.752161 0.000000 11 C 4.156723 3.155791 1.507802 2.138607 2.141921 12 H 4.783889 3.437174 2.203083 2.431213 3.050460 13 H 4.256725 3.564284 3.480849 4.196628 3.737930 14 H 3.564265 3.494196 2.748810 3.685643 2.522843 15 C 3.828016 3.222451 2.496682 3.309412 2.676098 16 C 1.074243 1.072934 3.361592 4.323746 3.680097 11 12 13 14 15 11 C 0.000000 12 H 1.076413 0.000000 13 H 2.092860 2.418471 0.000000 14 H 2.090467 3.040353 1.823858 0.000000 15 C 1.315854 2.072910 1.074243 1.072936 0.000000 16 C 3.318031 3.883578 3.828020 3.222438 3.277755 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8159948 2.9931037 2.0918696 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 224.1359867319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688115534 A.U. after 8 cycles Convg = 0.5520D-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 -0.000469613 -0.000761363 0.000940179 2 1 0.000107375 0.000093297 0.000189061 3 1 -0.000031703 -0.000175959 0.000127606 4 6 0.000730658 0.000343608 0.000052084 5 1 0.000006152 0.000101803 -0.000023461 6 1 0.000058350 0.000391838 0.000080504 7 1 0.000198246 -0.000077816 0.000206684 8 6 0.000469705 -0.000761331 -0.000940118 9 1 -0.000107449 0.000093303 -0.000189064 10 1 0.000031725 -0.000175968 -0.000127667 11 6 -0.000730415 0.000344996 -0.000051101 12 1 -0.000006279 0.000101975 0.000023505 13 1 -0.000058158 0.000392035 -0.000080676 14 1 -0.000199094 -0.000077687 -0.000205377 15 6 -0.004147442 0.000082367 0.000143811 16 6 0.004147944 0.000084902 -0.000145971 ------------------------------------------------------------------- Cartesian Forces: Max 0.004147944 RMS 0.000911433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037640 Magnitude of corrector gradient = 0.0054867322 Magnitude of analytic gradient = 0.0063145916 Magnitude of difference = 0.0014660525 Angle between gradients (degrees)= 11.7985 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 0.734577 1.171729 0.264331 2 1 0 1.213442 2.098552 -0.034469 3 1 0 0.719460 1.141840 1.347948 4 6 0 1.501764 -0.006200 -0.282321 5 1 0 1.935743 0.125984 -1.258512 6 1 0 2.122720 -1.997370 -0.115914 7 1 0 1.171852 -1.339338 1.294151 8 6 0 -0.734752 1.171622 -0.264330 9 1 0 -1.213755 2.098373 0.034473 10 1 0 -0.719632 1.141737 -1.347946 11 6 0 -1.501766 -0.006422 0.282320 12 1 0 -1.935774 0.125699 1.258507 13 1 0 -2.122420 -1.997687 0.115912 14 1 0 -1.171643 -1.339516 -1.294146 15 6 0 -1.606235 -1.167901 -0.327650 16 6 0 1.606413 -1.167661 0.327650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085170 0.000000 3 H 1.084134 1.752253 0.000000 4 C 1.508284 2.138817 2.141908 0.000000 5 H 2.203505 2.431259 3.050400 1.076457 0.000000 6 H 3.480621 4.196427 3.737201 2.092376 2.418497 7 H 2.749036 3.685926 2.522657 2.090781 3.040853 8 C 1.561541 2.169677 2.171419 2.527764 3.035342 9 H 2.169677 2.428176 2.525370 3.450163 3.934649 10 H 2.171419 2.525370 3.055950 2.718071 2.844427 11 C 2.527764 3.450163 2.718071 3.056142 3.769371 12 H 3.035348 3.934653 2.844435 3.769378 4.617795 13 H 4.269620 5.284862 4.410309 4.154434 4.782020 14 H 3.516941 4.369865 4.088282 3.154143 3.435812 15 C 3.362099 4.325072 3.681221 3.318322 3.884102 16 C 2.497369 3.309637 2.676095 1.316058 2.073135 6 7 8 9 10 6 H 0.000000 7 H 1.823579 0.000000 8 C 4.269624 3.516948 0.000000 9 H 5.284865 4.369871 1.085170 0.000000 10 H 4.410313 4.088291 1.084134 1.752253 0.000000 11 C 4.154439 3.154156 1.508284 2.138817 2.141908 12 H 4.782032 3.435833 2.203505 2.431257 3.050399 13 H 4.251465 3.560042 3.480621 4.196428 3.737202 14 H 3.560032 3.491597 2.749037 3.685929 2.522662 15 C 3.825958 3.221397 2.497370 3.309640 2.676098 16 C 1.073192 1.073518 3.362103 4.325075 3.681226 11 12 13 14 15 11 C 0.000000 12 H 1.076457 0.000000 13 H 2.092377 2.418497 0.000000 14 H 2.090781 3.040853 1.823577 0.000000 15 C 1.316059 2.073136 1.073191 1.073516 0.000000 16 C 3.318328 3.884117 3.825960 3.221389 3.278799 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8142478 2.9931065 2.0916556 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 224.1183311438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688115365 A.U. after 8 cycles Convg = 0.5451D-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 0.000073534 -0.000727797 0.000870741 2 1 -0.000119247 -0.000114797 0.000221943 3 1 -0.000189999 -0.000163848 0.000004765 4 6 0.000854740 0.000289559 0.000249027 5 1 -0.000042825 0.000083872 -0.000014581 6 1 0.000615286 -0.000128289 -0.000155407 7 1 0.000513373 0.000008679 -0.000106155 8 6 -0.000073418 -0.000727839 -0.000870836 9 1 0.000119326 -0.000114804 -0.000221956 10 1 0.000190031 -0.000163825 -0.000004710 11 6 -0.000855069 0.000288028 -0.000249829 12 1 0.000042944 0.000083742 0.000014584 13 1 -0.000615426 -0.000128567 0.000155567 14 1 -0.000512759 0.000008483 0.000105030 15 6 -0.003086298 0.000754362 -0.000234791 16 6 0.003085809 0.000753041 0.000236608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086298 RMS 0.000740488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028588 Magnitude of corrector gradient = 0.0056571566 Magnitude of analytic gradient = 0.0051302490 Magnitude of difference = 0.0012820624 Angle between gradients (degrees)= 12.4550 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 0.734948 1.171465 0.264248 2 1 0 1.212506 2.098375 -0.034906 3 1 0 0.718637 1.141974 1.347666 4 6 0 1.501919 -0.006084 -0.282159 5 1 0 1.935777 0.125894 -1.258392 6 1 0 2.124950 -1.997056 -0.115455 7 1 0 1.173205 -1.339025 1.294369 8 6 0 -0.735123 1.171357 -0.264247 9 1 0 -1.212818 2.098195 0.034910 10 1 0 -0.718809 1.141872 -1.347665 11 6 0 -1.501922 -0.006307 0.282157 12 1 0 -1.935809 0.125607 1.258385 13 1 0 -2.124651 -1.997373 0.115453 14 1 0 -1.172989 -1.339203 -1.294364 15 6 0 -1.605724 -1.167797 -0.327547 16 6 0 1.605903 -1.167557 0.327547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084766 0.000000 3 H 1.083942 1.752174 0.000000 4 C 1.507789 2.138607 2.141938 0.000000 5 H 2.203099 2.431197 3.050473 1.076421 0.000000 6 H 3.480777 4.196617 3.737907 2.092828 2.418472 7 H 2.748778 3.685680 2.522861 2.090509 3.040410 8 C 1.562183 2.169152 2.170841 2.528052 3.035626 9 H 2.169151 2.426329 2.523531 3.449394 3.933987 10 H 2.170840 2.523531 3.054679 2.717487 2.843767 11 C 2.528053 3.449395 2.717489 3.056389 3.769422 12 H 3.035633 3.933992 2.843775 3.769429 4.617721 13 H 4.270945 5.285297 4.411138 4.156361 4.783596 14 H 3.517520 4.369641 4.088376 3.155456 3.436893 15 C 3.361713 4.323880 3.680223 3.317994 3.883599 16 C 2.496717 3.309448 2.676157 1.315893 2.072929 6 7 8 9 10 6 H 0.000000 7 H 1.823850 0.000000 8 C 4.270948 3.517531 0.000000 9 H 5.285299 4.369649 1.084766 0.000000 10 H 4.411142 4.088388 1.083942 1.752174 0.000000 11 C 4.156365 3.155474 1.507789 2.138607 2.141938 12 H 4.783607 3.436919 2.203099 2.431195 3.050472 13 H 4.255869 3.563582 3.480777 4.196618 3.737909 14 H 3.563565 3.493733 2.748778 3.685684 2.522867 15 C 3.827607 3.222170 2.496717 3.309449 2.676160 16 C 1.074118 1.073020 3.361717 4.323883 3.680229 11 12 13 14 15 11 C 0.000000 12 H 1.076421 0.000000 13 H 2.092827 2.418470 0.000000 14 H 2.090509 3.040410 1.823851 0.000000 15 C 1.315892 2.072928 1.074118 1.073022 0.000000 16 C 3.318002 3.883614 3.827611 3.222158 3.277758 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157101 2.9931472 2.0918474 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 224.1329963219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688114451 A.U. after 8 cycles Convg = 0.4694D-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 -0.000538614 -0.000746758 0.000886861 2 1 0.000090167 0.000081753 0.000192272 3 1 -0.000031873 -0.000180040 0.000142251 4 6 0.000774793 0.000304009 0.000081211 5 1 -0.000003923 0.000102517 -0.000022125 6 1 0.000124056 0.000331844 0.000052961 7 1 0.000244545 -0.000068303 0.000158853 8 6 0.000538705 -0.000746694 -0.000886827 9 1 -0.000090257 0.000081775 -0.000192276 10 1 0.000031898 -0.000180047 -0.000142299 11 6 -0.000774538 0.000305200 -0.000080372 12 1 0.000003824 0.000102630 0.000022152 13 1 -0.000123929 0.000331957 -0.000053073 14 1 -0.000245136 -0.000068218 -0.000157947 15 6 -0.004006105 0.000173103 0.000093629 16 6 0.004006386 0.000175272 -0.000095271 ------------------------------------------------------------------- Cartesian Forces: Max 0.004006386 RMS 0.000884059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025508 Magnitude of corrector gradient = 0.0054993465 Magnitude of analytic gradient = 0.0061249434 Magnitude of difference = 0.0012154597 Angle between gradients (degrees)= 10.3017 Pt 24 Step number 13 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 = 0.30593 NET REACTION COORDINATE UP TO THIS POINT = 7.51768 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 13 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731587 1.166281 0.270824 2 1 0 1.211849 2.097059 -0.015346 3 1 0 0.709153 1.126059 1.354292 4 6 0 1.507690 -0.003951 -0.281237 5 1 0 1.933345 0.134829 -1.260382 6 1 0 2.155429 -1.986843 -0.120470 7 1 0 1.205867 -1.342778 1.297072 8 6 0 -0.731762 1.166173 -0.270822 9 1 0 -1.212160 2.096881 0.015348 10 1 0 -0.709322 1.125956 -1.354290 11 6 0 -1.507691 -0.004173 0.281237 12 1 0 -1.933373 0.134545 1.260379 13 1 0 -2.155130 -1.987165 0.120468 14 1 0 -1.205665 -1.342959 -1.297070 15 6 0 -1.633465 -1.164586 -0.327971 16 6 0 1.633641 -1.164341 0.327969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085768 0.000000 3 H 1.084446 1.752556 0.000000 4 C 1.508823 2.138332 2.142320 0.000000 5 H 2.202886 2.433315 3.052491 1.076646 0.000000 6 H 3.481756 4.192810 3.735879 2.092193 2.418721 7 H 2.752000 3.681706 2.518959 2.091558 3.041894 8 C 1.560376 2.170124 2.172289 2.526746 3.024185 9 H 2.170125 2.424203 2.535096 3.449499 3.920630 10 H 2.172290 2.535096 3.057530 2.709849 2.823977 11 C 2.526745 3.449498 2.709846 3.067393 3.773148 12 H 3.024188 3.920631 2.823980 3.773152 4.615815 13 H 4.277846 5.294892 4.406654 4.184586 4.808871 14 H 3.536597 4.395556 4.097840 3.191733 3.469667 15 C 3.374161 4.339570 3.683058 3.349047 3.908964 16 C 2.499753 3.306434 2.674686 1.316625 2.073771 6 7 8 9 10 6 H 0.000000 7 H 1.823709 0.000000 8 C 4.277849 3.536599 0.000000 9 H 5.294895 4.395557 1.085769 0.000000 10 H 4.406658 4.097843 1.084446 1.752556 0.000000 11 C 4.184591 3.191736 1.508823 2.138332 2.142320 12 H 4.808881 3.469677 2.202885 2.433312 3.052489 13 H 4.317288 3.618830 3.481756 4.192812 3.735879 14 H 3.618830 3.541900 2.752001 3.681709 2.518962 15 C 3.882639 3.276327 2.499754 3.306438 2.674687 16 C 1.072320 1.074239 3.374163 4.339572 3.683060 11 12 13 14 15 11 C 0.000000 12 H 1.076646 0.000000 13 H 2.092195 2.418725 0.000000 14 H 2.091559 3.041894 1.823704 0.000000 15 C 1.316629 2.073775 1.072319 1.074235 0.000000 16 C 3.349050 3.908974 3.882638 3.276326 3.332302 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8391063 2.9415009 2.0725651 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 223.7075257115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688630514 A.U. after 9 cycles Convg = 0.9627D-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 0.000728202 -0.000606174 0.000675314 2 1 -0.000347765 -0.000384737 0.000245857 3 1 -0.000332158 -0.000129049 -0.000224184 4 6 0.000945756 -0.000232373 0.000691066 5 1 -0.000102821 -0.000001167 0.000059874 6 1 0.001032963 -0.000537900 -0.000340140 7 1 0.000798304 0.000139010 -0.000420513 8 6 -0.000728018 -0.000606121 -0.000675683 9 1 0.000347946 -0.000384896 -0.000245890 10 1 0.000332274 -0.000128960 0.000224443 11 6 -0.000946496 -0.000236401 -0.000693619 12 1 0.000103014 -0.000001640 -0.000059864 13 1 -0.001033339 -0.000538464 0.000340529 14 1 -0.000796763 0.000138692 0.000417776 15 6 -0.001536470 0.001757348 -0.000288879 16 6 0.001535370 0.001752833 0.000293913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757348 RMS 0.000681070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733035 1.165426 0.270569 2 1 0 1.209570 2.096410 -0.016258 3 1 0 0.706505 1.126057 1.353300 4 6 0 1.508365 -0.003872 -0.280544 5 1 0 1.933676 0.134061 -1.259738 6 1 0 2.161801 -1.985442 -0.119302 7 1 0 1.210591 -1.341390 1.297752 8 6 0 -0.733209 1.165318 -0.270567 9 1 0 -1.209882 2.096231 0.016262 10 1 0 -0.706673 1.125957 -1.353298 11 6 0 -1.508369 -0.004097 0.280541 12 1 0 -1.933708 0.133773 1.259732 13 1 0 -2.161505 -1.985763 0.119300 14 1 0 -1.210373 -1.341572 -1.297749 15 6 0 -1.631641 -1.163934 -0.327529 16 6 0 1.631819 -1.163691 0.327530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084476 0.000000 3 H 1.083771 1.752241 0.000000 4 C 1.507356 2.137829 2.142234 0.000000 5 H 2.201612 2.433390 3.052536 1.076446 0.000000 6 H 3.481571 4.192717 3.737361 2.092748 2.417629 7 H 2.750871 3.680366 2.519024 2.090130 3.039830 8 C 1.562914 2.169331 2.170545 2.528193 3.025596 9 H 2.169330 2.419670 2.530108 3.447810 3.919215 10 H 2.170544 2.530107 3.053318 2.708082 2.822066 11 C 2.528195 3.447812 2.708085 3.068469 3.773490 12 H 3.025602 3.919220 2.822075 3.773495 4.615668 13 H 4.281499 5.295910 4.408136 4.189954 4.813098 14 H 3.538572 4.395232 4.097765 3.196198 3.473325 15 C 3.372733 4.335806 3.679154 3.347774 3.907083 16 C 2.497167 3.305261 2.674202 1.315362 2.072366 6 7 8 9 10 6 H 0.000000 7 H 1.824184 0.000000 8 C 4.281501 3.538583 0.000000 9 H 5.295911 4.395241 1.084475 0.000000 10 H 4.408139 4.097776 1.083771 1.752240 0.000000 11 C 4.189958 3.196218 1.507356 2.137829 2.142235 12 H 4.813107 3.473351 2.201612 2.433389 3.052535 13 H 4.329885 3.629738 3.481571 4.192717 3.737363 14 H 3.629720 3.549323 2.750870 3.680369 2.519027 15 C 3.886958 3.278920 2.497166 3.305260 2.674204 16 C 1.075088 1.072539 3.372738 4.335810 3.679160 11 12 13 14 15 11 C 0.000000 12 H 1.076446 0.000000 13 H 2.092746 2.417625 0.000000 14 H 2.090129 3.039830 1.824187 0.000000 15 C 1.315358 2.072362 1.075089 1.072543 0.000000 16 C 3.347782 3.907096 3.886961 3.278907 3.328555 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8453346 2.9416020 2.0733256 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 223.7727382543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688626811 A.U. after 9 cycles Convg = 0.6691D-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 -0.001406662 -0.000720707 0.000727806 2 1 0.000256141 0.000248745 0.000125648 3 1 0.000180421 -0.000162082 0.000274749 4 6 0.000483395 0.000703562 -0.000253688 5 1 0.000024622 0.000088348 -0.000038079 6 1 -0.000458916 0.000782924 0.000294961 7 1 -0.000119989 -0.000130559 0.000501541 8 6 0.001406640 -0.000720506 -0.000727385 9 1 -0.000256276 0.000248748 -0.000125661 10 1 -0.000180466 -0.000162148 -0.000275080 11 6 -0.000482609 0.000707417 0.000255973 12 1 -0.000024829 0.000088658 0.000038130 13 1 0.000459230 0.000783400 -0.000295295 14 1 0.000118695 -0.000130262 -0.000499275 15 6 -0.004589641 -0.000815456 0.000346791 16 6 0.004590246 -0.000810083 -0.000351136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590246 RMS 0.001063675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000297983 Magnitude of corrector gradient = 0.0048292903 Magnitude of analytic gradient = 0.0073693584 Magnitude of difference = 0.0043639896 Angle between gradients (degrees)= 34.6053 Pt 25 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731380 1.166247 0.270617 2 1 0 1.211455 2.096913 -0.015418 3 1 0 0.709307 1.125820 1.354093 4 6 0 1.507488 -0.004022 -0.281313 5 1 0 1.932624 0.134389 -1.260590 6 1 0 2.155555 -1.986649 -0.120391 7 1 0 1.206788 -1.342282 1.297267 8 6 0 -0.731554 1.166140 -0.270615 9 1 0 -1.211766 2.096735 0.015421 10 1 0 -0.709476 1.125719 -1.354092 11 6 0 -1.507488 -0.004245 0.281313 12 1 0 -1.932652 0.134105 1.260587 13 1 0 -2.155257 -1.986971 0.120388 14 1 0 -1.206584 -1.342462 -1.297265 15 6 0 -1.633192 -1.164460 -0.327949 16 6 0 1.633367 -1.164215 0.327947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 H 1.084455 1.752351 0.000000 4 C 1.508807 2.138286 2.142006 0.000000 5 H 2.202796 2.433524 3.052214 1.076514 0.000000 6 H 3.481654 4.192592 3.735398 2.092056 2.418379 7 H 2.751861 3.681199 2.518382 2.091238 3.041387 8 C 1.559843 2.169504 2.171954 2.526401 3.023641 9 H 2.169505 2.423417 2.534806 3.448996 3.919974 10 H 2.171955 2.534806 3.057321 2.709630 2.823503 11 C 2.526400 3.448995 2.709628 3.067023 3.772407 12 H 3.023644 3.919976 2.823507 3.772412 4.614834 13 H 4.277619 5.294460 4.406499 4.184394 4.808123 14 H 3.536606 4.395378 4.097897 3.192141 3.469447 15 C 3.373673 4.338922 3.682655 3.348530 3.907924 16 C 2.499584 3.306187 2.674159 1.316470 2.073495 6 7 8 9 10 6 H 0.000000 7 H 1.823492 0.000000 8 C 4.277622 3.536609 0.000000 9 H 5.294462 4.395381 1.085554 0.000000 10 H 4.406502 4.097902 1.084455 1.752351 0.000000 11 C 4.184397 3.192147 1.508806 2.138286 2.142006 12 H 4.808132 3.469459 2.202796 2.433522 3.052213 13 H 4.317532 3.619947 3.481655 4.192594 3.735399 14 H 3.619943 3.543440 2.751863 3.681203 2.518385 15 C 3.882483 3.276955 2.499586 3.306190 2.674161 16 C 1.072420 1.073899 3.373675 4.338923 3.682658 11 12 13 14 15 11 C 0.000000 12 H 1.076514 0.000000 13 H 2.092058 2.418382 0.000000 14 H 2.091239 3.041387 1.823489 0.000000 15 C 1.316473 2.073498 1.072419 1.073896 0.000000 16 C 3.348534 3.907934 3.882484 3.276951 3.331757 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8398640 2.9422883 2.0730842 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 223.7326741528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688630892 A.U. after 9 cycles Convg = 0.4739D-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 0.000883049 -0.000735586 0.000829418 2 1 -0.000256702 -0.000267418 0.000199938 3 1 -0.000354614 -0.000101189 -0.000213610 4 6 0.000840173 -0.000099199 0.000613126 5 1 -0.000056082 0.000024105 -0.000027404 6 1 0.000959681 -0.000504744 -0.000323788 7 1 0.000646451 0.000083789 -0.000216734 8 6 -0.000882785 -0.000735926 -0.000829731 9 1 0.000256835 -0.000267404 -0.000199926 10 1 0.000354683 -0.000101100 0.000213844 11 6 -0.000841068 -0.000103029 -0.000615291 12 1 0.000056269 0.000023863 0.000027440 13 1 -0.000959907 -0.000505145 0.000324037 14 1 -0.000645542 0.000083487 0.000215004 15 6 -0.001837422 0.001604745 -0.000188077 16 6 0.001836980 0.001600752 0.000191753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837422 RMS 0.000683098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000216426 Magnitude of corrector gradient = 0.0050766574 Magnitude of analytic gradient = 0.0047326441 Magnitude of difference = 0.0038154821 Angle between gradients (degrees)= 45.6130 Pt 25 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733164 1.165556 0.270615 2 1 0 1.210192 2.096409 -0.016190 3 1 0 0.706816 1.126203 1.353279 4 6 0 1.508120 -0.003924 -0.280640 5 1 0 1.933328 0.133878 -1.259943 6 1 0 2.160761 -1.985688 -0.119507 7 1 0 1.209945 -1.341380 1.297900 8 6 0 -0.733339 1.165448 -0.270613 9 1 0 -1.210504 2.096230 0.016194 10 1 0 -0.706985 1.126102 -1.353277 11 6 0 -1.508123 -0.004149 0.280637 12 1 0 -1.933357 0.133591 1.259938 13 1 0 -2.160463 -1.986009 0.119505 14 1 0 -1.209732 -1.341561 -1.297896 15 6 0 -1.631799 -1.163989 -0.327610 16 6 0 1.631976 -1.163747 0.327610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084573 0.000000 3 H 1.083699 1.752179 0.000000 4 C 1.507356 2.137778 2.142187 0.000000 5 H 2.201672 2.433387 3.052534 1.076488 0.000000 6 H 3.481460 4.192585 3.737234 2.092675 2.417619 7 H 2.750884 3.680384 2.518962 2.090331 3.040103 8 C 1.563189 2.169961 2.170855 2.528176 3.025562 9 H 2.169961 2.420912 2.530783 3.448141 3.919570 10 H 2.170855 2.530783 3.053568 2.708173 2.822139 11 C 2.528177 3.448142 2.708175 3.068021 3.773066 12 H 3.025566 3.919574 2.822146 3.773070 4.615306 13 H 4.281154 5.295835 4.407874 4.188947 4.812060 14 H 3.538462 4.395275 4.097774 3.195435 3.472346 15 C 3.373085 4.336368 3.679604 3.347692 3.906895 16 C 2.497351 3.305256 2.674282 1.315483 2.072431 6 7 8 9 10 6 H 0.000000 7 H 1.824342 0.000000 8 C 4.281157 3.538470 0.000000 9 H 5.295837 4.395282 1.084573 0.000000 10 H 4.407878 4.097783 1.083699 1.752178 0.000000 11 C 4.188952 3.195450 1.507357 2.137779 2.142187 12 H 4.812070 3.472367 2.201672 2.433386 3.052533 13 H 4.327829 3.628197 3.481460 4.192585 3.737235 14 H 3.628184 3.548661 2.750883 3.680386 2.518965 15 C 3.886129 3.278606 2.497350 3.305256 2.674283 16 C 1.074763 1.072905 3.373090 4.336372 3.679610 11 12 13 14 15 11 C 0.000000 12 H 1.076488 0.000000 13 H 2.092673 2.417617 0.000000 14 H 2.090330 3.040103 1.824344 0.000000 15 C 1.315481 2.072428 1.074763 1.072907 0.000000 16 C 3.347700 3.906907 3.886132 3.278597 3.328894 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8445248 2.9417212 2.0733141 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 223.7654416856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688629447 A.U. after 8 cycles Convg = 0.8242D-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 -0.001450322 -0.000675738 0.000606364 2 1 0.000177740 0.000206885 0.000121905 3 1 0.000150432 -0.000174380 0.000318166 4 6 0.000615381 0.000572702 -0.000189120 5 1 0.000000018 0.000090686 -0.000018379 6 1 -0.000284797 0.000630064 0.000233073 7 1 0.000054927 -0.000093049 0.000286527 8 6 0.001450270 -0.000675403 -0.000606194 9 1 -0.000177911 0.000206883 -0.000121914 10 1 -0.000150417 -0.000174421 -0.000318335 11 6 -0.000614533 0.000575820 0.000190876 12 1 -0.000000189 0.000090776 0.000018357 13 1 0.000284902 0.000630255 -0.000233207 14 1 -0.000055499 -0.000092860 -0.000285444 15 6 -0.004149094 -0.000561153 0.000148416 16 6 0.004149091 -0.000557068 -0.000151090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004149094 RMS 0.000959593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000205368 Magnitude of corrector gradient = 0.0048244532 Magnitude of analytic gradient = 0.0066482532 Magnitude of difference = 0.0036309733 Angle between gradients (degrees)= 32.1854 Pt 25 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731371 1.166198 0.270527 2 1 0 1.211113 2.096816 -0.015721 3 1 0 0.709203 1.125962 1.353989 4 6 0 1.507525 -0.004058 -0.281246 5 1 0 1.932498 0.134169 -1.260614 6 1 0 2.155929 -1.986664 -0.120160 7 1 0 1.207271 -1.341980 1.297434 8 6 0 -0.731546 1.166091 -0.270525 9 1 0 -1.211425 2.096638 0.015725 10 1 0 -0.709371 1.125860 -1.353988 11 6 0 -1.507526 -0.004280 0.281245 12 1 0 -1.932527 0.133884 1.260610 13 1 0 -2.155632 -1.986985 0.120158 14 1 0 -1.207064 -1.342161 -1.297431 15 6 0 -1.632937 -1.164384 -0.327963 16 6 0 1.633113 -1.164140 0.327962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085422 0.000000 3 H 1.084436 1.752306 0.000000 4 C 1.508763 2.138231 2.142022 0.000000 5 H 2.202767 2.433544 3.052254 1.076508 0.000000 6 H 3.481743 4.192659 3.735582 2.092153 2.418365 7 H 2.751722 3.680993 2.518335 2.091033 3.041148 8 C 1.559763 2.169123 2.171730 2.526420 3.023618 9 H 2.169124 2.422742 2.534161 3.448739 3.919767 10 H 2.171730 2.534161 3.057040 2.709635 2.823410 11 C 2.526419 3.448738 2.709634 3.067072 3.772302 12 H 3.023622 3.919769 2.823415 3.772308 4.614649 13 H 4.277845 5.294418 4.406819 4.184716 4.808183 14 H 3.536649 4.395102 4.098016 3.192514 3.469546 15 C 3.373389 4.338380 3.682427 3.348290 3.907480 16 C 2.499382 3.306061 2.674119 1.316320 2.073358 6 7 8 9 10 6 H 0.000000 7 H 1.823497 0.000000 8 C 4.277847 3.536654 0.000000 9 H 5.294420 4.395106 1.085422 0.000000 10 H 4.406822 4.098023 1.084436 1.752306 0.000000 11 C 4.184719 3.192523 1.508763 2.138231 2.142022 12 H 4.808193 3.469562 2.202767 2.433543 3.052253 13 H 4.318253 3.620928 3.481744 4.192661 3.735583 14 H 3.620921 3.544338 2.751723 3.680996 2.518338 15 C 3.882632 3.277230 2.499384 3.306064 2.674121 16 C 1.072704 1.073706 3.373392 4.338382 3.682430 11 12 13 14 15 11 C 0.000000 12 H 1.076508 0.000000 13 H 2.092154 2.418366 0.000000 14 H 2.091034 3.041148 1.823496 0.000000 15 C 1.316322 2.073359 1.072704 1.073705 0.000000 16 C 3.348294 3.907491 3.882633 3.277224 3.331264 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8403453 2.9425694 2.0732842 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 223.7428359303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688631877 A.U. after 8 cycles Convg = 0.7822D-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 0.000849000 -0.000782832 0.000870377 2 1 -0.000189354 -0.000196713 0.000191761 3 1 -0.000326673 -0.000101846 -0.000196367 4 6 0.000759135 0.000033611 0.000492974 5 1 -0.000044832 0.000034790 -0.000026398 6 1 0.000816950 -0.000358148 -0.000260713 7 1 0.000544382 0.000051501 -0.000108492 8 6 -0.000848762 -0.000783173 -0.000870460 9 1 0.000189555 -0.000196759 -0.000191757 10 1 0.000326683 -0.000101794 0.000196454 11 6 -0.000759975 0.000030751 -0.000494483 12 1 0.000044982 0.000034744 0.000026473 13 1 -0.000816995 -0.000358320 0.000260783 14 1 -0.000544095 0.000051305 0.000107831 15 6 -0.002151087 0.001322704 -0.000131542 16 6 0.002151086 0.001320179 0.000133561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151087 RMS 0.000669243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000144741 Magnitude of corrector gradient = 0.0049508206 Magnitude of analytic gradient = 0.0046366499 Magnitude of difference = 0.0031036366 Angle between gradients (degrees)= 37.5955 Pt 25 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733149 1.165671 0.270612 2 1 0 1.210519 2.096467 -0.016255 3 1 0 0.707199 1.126344 1.353318 4 6 0 1.508002 -0.003957 -0.280736 5 1 0 1.933162 0.133774 -1.260082 6 1 0 2.159755 -1.985962 -0.119605 7 1 0 1.209401 -1.341364 1.297935 8 6 0 -0.733323 1.165563 -0.270610 9 1 0 -1.210830 2.096287 0.016259 10 1 0 -0.707368 1.126243 -1.353316 11 6 0 -1.508005 -0.004181 0.280735 12 1 0 -1.933190 0.133488 1.260078 13 1 0 -2.159457 -1.986284 0.119603 14 1 0 -1.209191 -1.341545 -1.297932 15 6 0 -1.631947 -1.164053 -0.327705 16 6 0 1.632124 -1.163810 0.327705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084692 0.000000 3 H 1.083731 1.752198 0.000000 4 C 1.507452 2.137809 2.142195 0.000000 5 H 2.201786 2.433409 3.052546 1.076498 0.000000 6 H 3.481417 4.192607 3.737094 2.092628 2.417708 7 H 2.750896 3.680458 2.518900 2.090460 3.040281 8 C 1.563157 2.170207 2.171125 2.528125 3.025522 9 H 2.170206 2.421567 2.531274 3.448374 3.919845 10 H 2.171125 2.531276 3.053992 2.708440 2.822425 11 C 2.528127 3.448376 2.708441 3.067824 3.772900 12 H 3.025525 3.919849 2.822430 3.772903 4.615179 13 H 4.280746 5.295663 4.407746 4.188096 4.811206 14 H 3.538240 4.395181 4.097823 3.194835 3.471654 15 C 3.373318 4.336773 3.680131 3.347732 3.906876 16 C 2.497579 3.305369 2.674355 1.315624 2.072538 6 7 8 9 10 6 H 0.000000 7 H 1.824308 0.000000 8 C 4.280749 3.538246 0.000000 9 H 5.295665 4.395185 1.084691 0.000000 10 H 4.407750 4.097831 1.083731 1.752198 0.000000 11 C 4.188101 3.194847 1.507453 2.137809 2.142195 12 H 4.811215 3.471670 2.201786 2.433407 3.052545 13 H 4.325831 3.626787 3.481416 4.192608 3.737095 14 H 3.626779 3.547973 2.750896 3.680461 2.518903 15 C 3.885337 3.278323 2.497578 3.305370 2.674356 16 C 1.074437 1.073111 3.373322 4.336776 3.680136 11 12 13 14 15 11 C 0.000000 12 H 1.076498 0.000000 13 H 2.092626 2.417708 0.000000 14 H 2.090459 3.040281 1.824308 0.000000 15 C 1.315623 2.072537 1.074437 1.073111 0.000000 16 C 3.347739 3.906887 3.885339 3.278317 3.329223 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8437401 2.9417825 2.0732646 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 223.7581865337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688631419 A.U. after 8 cycles Convg = 0.5250D-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 -0.001335279 -0.000650210 0.000557563 2 1 0.000115310 0.000149337 0.000131965 3 1 0.000105376 -0.000176759 0.000290502 4 6 0.000687624 0.000442669 -0.000085957 5 1 -0.000014402 0.000089744 -0.000017079 6 1 -0.000106558 0.000479294 0.000160781 7 1 0.000167345 -0.000067525 0.000174706 8 6 0.001335322 -0.000649913 -0.000557630 9 1 -0.000115569 0.000149426 -0.000131963 10 1 -0.000105311 -0.000176762 -0.000290515 11 6 -0.000686936 0.000444570 0.000086986 12 1 0.000014286 0.000089666 0.000017018 13 1 0.000106489 0.000479263 -0.000160752 14 1 -0.000167353 -0.000067447 -0.000174586 15 6 -0.003778453 -0.000268886 0.000058719 16 6 0.003778107 -0.000266464 -0.000059758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003778453 RMS 0.000867516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000126557 Magnitude of corrector gradient = 0.0047840336 Magnitude of analytic gradient = 0.0060103261 Magnitude of difference = 0.0028462332 Angle between gradients (degrees)= 27.7141 Pt 25 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731447 1.166145 0.270454 2 1 0 1.210892 2.096746 -0.015999 3 1 0 0.709074 1.126131 1.353873 4 6 0 1.507583 -0.004075 -0.281183 5 1 0 1.932479 0.134014 -1.260601 6 1 0 2.156305 -1.986667 -0.120022 7 1 0 1.207559 -1.341798 1.297531 8 6 0 -0.731621 1.166038 -0.270452 9 1 0 -1.211204 2.096567 0.016003 10 1 0 -0.709242 1.126029 -1.353871 11 6 0 -1.507584 -0.004298 0.281182 12 1 0 -1.932508 0.133728 1.260597 13 1 0 -2.156009 -1.986989 0.120019 14 1 0 -1.207349 -1.341979 -1.297529 15 6 0 -1.632734 -1.164324 -0.327956 16 6 0 1.632910 -1.164081 0.327955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085329 0.000000 3 H 1.084389 1.752274 0.000000 4 C 1.508677 2.138176 2.142053 0.000000 5 H 2.202703 2.433523 3.052293 1.076506 0.000000 6 H 3.481798 4.192718 3.735821 2.092244 2.418328 7 H 2.751609 3.680891 2.518399 2.090898 3.040982 8 C 1.559855 2.168944 2.171549 2.526523 3.023723 9 H 2.168945 2.422307 2.533597 3.448597 3.919703 10 H 2.171549 2.533595 3.056713 2.709632 2.823381 11 C 2.526522 3.448595 2.709632 3.067162 3.772301 12 H 3.023727 3.919706 2.823388 3.772307 4.614603 13 H 4.278117 5.294469 4.407108 4.185070 4.808378 14 H 3.536692 4.394887 4.098069 3.192773 3.469645 15 C 3.373209 4.337984 3.682227 3.348127 3.907206 16 C 2.499179 3.305963 2.674145 1.316195 2.073235 6 7 8 9 10 6 H 0.000000 7 H 1.823577 0.000000 8 C 4.278119 3.536698 0.000000 9 H 5.294471 4.394893 1.085329 0.000000 10 H 4.407111 4.098077 1.084389 1.752274 0.000000 11 C 4.185073 3.192784 1.508677 2.138176 2.142053 12 H 4.808387 3.469663 2.202704 2.433522 3.052292 13 H 4.318990 3.621656 3.481799 4.192720 3.735823 14 H 3.621646 3.544872 2.751610 3.680894 2.518403 15 C 3.882822 3.277342 2.499180 3.305965 2.674147 16 C 1.072974 1.073585 3.373212 4.337987 3.682230 11 12 13 14 15 11 C 0.000000 12 H 1.076506 0.000000 13 H 2.092245 2.418328 0.000000 14 H 2.090899 3.040983 1.823578 0.000000 15 C 1.316196 2.073235 1.072974 1.073586 0.000000 16 C 3.348132 3.907216 3.882824 3.277334 3.330864 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8407743 2.9427084 2.0733959 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 223.7492972449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688632435 A.U. after 8 cycles Convg = 0.5375D-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 0.000740544 -0.000789358 0.000879022 2 1 -0.000142622 -0.000149063 0.000187607 3 1 -0.000288760 -0.000109122 -0.000160969 4 6 0.000704353 0.000134661 0.000391807 5 1 -0.000035552 0.000044211 -0.000023695 6 1 0.000684191 -0.000219855 -0.000194859 7 1 0.000477279 0.000030112 -0.000044139 8 6 -0.000740430 -0.000789642 -0.000878907 9 1 0.000142914 -0.000149205 -0.000187614 10 1 0.000288732 -0.000109106 0.000160924 11 6 -0.000705002 0.000132966 -0.000392614 12 1 0.000035657 0.000044298 0.000023784 13 1 -0.000684091 -0.000219843 0.000194793 14 1 -0.000477438 0.000030002 0.000044273 15 6 -0.002405946 0.001059976 -0.000095622 16 6 0.002406171 0.001058968 0.000096209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406171 RMS 0.000662105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000090609 Magnitude of corrector gradient = 0.0048530822 Magnitude of analytic gradient = 0.0045871948 Magnitude of difference = 0.0024463252 Angle between gradients (degrees)= 29.8677 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 0.733074 1.165755 0.270597 2 1 0 1.210684 2.096512 -0.016343 3 1 0 0.707534 1.126450 1.353364 4 6 0 1.507922 -0.003979 -0.280813 5 1 0 1.933058 0.133724 -1.260179 6 1 0 2.158977 -1.986176 -0.119661 7 1 0 1.208982 -1.341354 1.297922 8 6 0 -0.733249 1.165648 -0.270595 9 1 0 -1.210994 2.096332 0.016347 10 1 0 -0.707704 1.126348 -1.353363 11 6 0 -1.507924 -0.004202 0.280812 12 1 0 -1.933085 0.133439 1.260176 13 1 0 -2.158679 -1.986498 0.119659 14 1 0 -1.208776 -1.341535 -1.297920 15 6 0 -1.632046 -1.164104 -0.327772 16 6 0 1.632223 -1.163861 0.327771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084782 0.000000 3 H 1.083781 1.752221 0.000000 4 C 1.507554 2.137838 2.142201 0.000000 5 H 2.201891 2.433410 3.052543 1.076504 0.000000 6 H 3.481404 4.192645 3.736968 2.092594 2.417808 7 H 2.750906 3.680519 2.518845 2.090537 3.040399 8 C 1.563007 2.170259 2.171322 2.528037 3.025447 9 H 2.170257 2.421898 2.531608 3.448494 3.920002 10 H 2.171322 2.531610 3.054386 2.708689 2.822695 11 C 2.528038 3.448496 2.708689 3.067694 3.772802 12 H 3.025450 3.920005 2.822698 3.772805 4.615111 13 H 4.280387 5.295476 4.407681 4.187448 4.810572 14 H 3.538012 4.395041 4.097865 3.194371 3.471157 15 C 3.373438 4.337017 3.680556 3.347760 3.906880 16 C 2.497769 3.305471 2.674400 1.315733 2.072635 6 7 8 9 10 6 H 0.000000 7 H 1.824234 0.000000 8 C 4.280391 3.538017 0.000000 9 H 5.295477 4.395044 1.084782 0.000000 10 H 4.407685 4.097872 1.083782 1.752221 0.000000 11 C 4.187453 3.194381 1.507555 2.137839 2.142201 12 H 4.810581 3.471171 2.201891 2.433408 3.052542 13 H 4.324284 3.625694 3.481403 4.192646 3.736968 14 H 3.625688 3.547386 2.750907 3.680521 2.518848 15 C 3.884710 3.278070 2.497769 3.305473 2.674401 16 C 1.074183 1.073233 3.373442 4.337019 3.680561 11 12 13 14 15 11 C 0.000000 12 H 1.076504 0.000000 13 H 2.092593 2.417809 0.000000 14 H 2.090536 3.040399 1.824232 0.000000 15 C 1.315733 2.072636 1.074182 1.073232 0.000000 16 C 3.347766 3.906889 3.884711 3.278065 3.329443 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8431504 2.9418849 2.0732517 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 223.7538842781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688632205 A.U. after 8 cycles Convg = 0.5382D-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 -0.001184919 -0.000641146 0.000538710 2 1 0.000073763 0.000105771 0.000142328 3 1 0.000061248 -0.000175257 0.000251248 4 6 0.000732071 0.000348119 -0.000004396 5 1 -0.000024356 0.000086969 -0.000016763 6 1 0.000032798 0.000361979 0.000101349 7 1 0.000239808 -0.000050881 0.000112843 8 6 0.001185108 -0.000640936 -0.000538958 9 1 -0.000074115 0.000105963 -0.000142314 10 1 -0.000061151 -0.000175226 -0.000251140 11 6 -0.000731610 0.000348821 0.000004730 12 1 0.000024284 0.000086785 0.000016696 13 1 -0.000032993 0.000361789 -0.000101205 14 1 -0.000239454 -0.000050880 -0.000113368 15 6 -0.003508160 -0.000036399 0.000011407 16 6 0.003507677 -0.000035469 -0.000011167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508160 RMS 0.000801756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000076495 Magnitude of corrector gradient = 0.0047536087 Magnitude of analytic gradient = 0.0055547271 Magnitude of difference = 0.0022174729 Angle between gradients (degrees)= 23.2136 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 0.731550 1.166102 0.270406 2 1 0 1.210773 2.096701 -0.016193 3 1 0 0.708949 1.126259 1.353775 4 6 0 1.507631 -0.004083 -0.281133 5 1 0 1.932503 0.133906 -1.260573 6 1 0 2.156596 -1.986662 -0.119933 7 1 0 1.207728 -1.341682 1.297594 8 6 0 -0.731725 1.165995 -0.270404 9 1 0 -1.211087 2.096522 0.016196 10 1 0 -0.709117 1.126158 -1.353773 11 6 0 -1.507632 -0.004307 0.281131 12 1 0 -1.932533 0.133619 1.260568 13 1 0 -2.156299 -1.986984 0.119931 14 1 0 -1.207517 -1.341863 -1.297591 15 6 0 -1.632571 -1.164281 -0.327943 16 6 0 1.632748 -1.164038 0.327943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085269 0.000000 3 H 1.084338 1.752255 0.000000 4 C 1.508585 2.138133 2.142076 0.000000 5 H 2.202637 2.433503 3.052321 1.076504 0.000000 6 H 3.481816 4.192755 3.736011 2.092310 2.418282 7 H 2.751516 3.680832 2.518466 2.090811 3.040868 8 C 1.560016 2.168902 2.171423 2.526640 3.023864 9 H 2.168903 2.422076 2.533193 3.448532 3.919714 10 H 2.171422 2.533190 3.056425 2.709608 2.823368 11 C 2.526640 3.448530 2.709609 3.067239 3.772332 12 H 3.023869 3.919717 2.823376 3.772338 4.614613 13 H 4.278348 5.294543 4.407301 4.185347 4.808562 14 H 3.536733 4.394750 4.098075 3.192941 3.469725 15 C 3.373096 4.337718 3.682047 3.348002 3.907025 16 C 2.499004 3.305890 2.674172 1.316101 2.073136 6 7 8 9 10 6 H 0.000000 7 H 1.823659 0.000000 8 C 4.278350 3.536741 0.000000 9 H 5.294545 4.394757 1.085269 0.000000 10 H 4.407303 4.098083 1.084337 1.752255 0.000000 11 C 4.185350 3.192954 1.508585 2.138133 2.142076 12 H 4.808571 3.469745 2.202638 2.433502 3.052321 13 H 4.319560 3.622152 3.481817 4.192757 3.736013 14 H 3.622140 3.545194 2.751516 3.680834 2.518469 15 C 3.882958 3.277368 2.499004 3.305892 2.674175 16 C 1.073182 1.073509 3.373100 4.337722 3.682051 11 12 13 14 15 11 C 0.000000 12 H 1.076504 0.000000 13 H 2.092310 2.418281 0.000000 14 H 2.090811 3.040868 1.823661 0.000000 15 C 1.316101 2.073135 1.073183 1.073510 0.000000 16 C 3.348008 3.907036 3.882961 3.277360 3.330540 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8411088 2.9427926 2.0734676 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 223.7535211260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688632445 A.U. after 8 cycles Convg = 0.4968D-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 0.000613599 -0.000778032 0.000873350 2 1 -0.000113431 -0.000119042 0.000185067 3 1 -0.000253144 -0.000116677 -0.000124122 4 6 0.000671054 0.000204499 0.000315503 5 1 -0.000029252 0.000051851 -0.000021888 6 1 0.000581367 -0.000114362 -0.000142868 7 1 0.000432482 0.000015806 -0.000005211 8 6 -0.000613640 -0.000778229 -0.000873072 9 1 0.000113817 -0.000119283 -0.000185087 10 1 0.000253089 -0.000116693 0.000123969 11 6 -0.000671479 0.000203921 -0.000315661 12 1 0.000029326 0.000052027 0.000021974 13 1 -0.000581164 -0.000114222 0.000142706 14 1 -0.000432923 0.000015755 0.000005874 15 6 -0.002594480 0.000856171 -0.000075009 16 6 0.002594779 0.000856512 0.000074476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594779 RMS 0.000662216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056373 Magnitude of corrector gradient = 0.0047903455 Magnitude of analytic gradient = 0.0045879663 Magnitude of difference = 0.0019295208 Angle between gradients (degrees)= 23.6187 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 0.732981 1.165819 0.270577 2 1 0 1.210755 2.096543 -0.016424 3 1 0 0.707795 1.126524 1.353403 4 6 0 1.507861 -0.003993 -0.280871 5 1 0 1.932982 0.133700 -1.260248 6 1 0 2.158416 -1.986330 -0.119695 7 1 0 1.208670 -1.341355 1.297896 8 6 0 -0.733156 1.165711 -0.270575 9 1 0 -1.211065 2.096364 0.016429 10 1 0 -0.707965 1.126422 -1.353401 11 6 0 -1.507863 -0.004217 0.280870 12 1 0 -1.933008 0.133415 1.260246 13 1 0 -2.158118 -1.986651 0.119692 14 1 0 -1.208465 -1.341536 -1.297894 15 6 0 -1.632099 -1.164144 -0.327817 16 6 0 1.632276 -1.163901 0.327816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084843 0.000000 3 H 1.083831 1.752236 0.000000 4 C 1.507645 2.137862 2.142201 0.000000 5 H 2.201975 2.433405 3.052532 1.076507 0.000000 6 H 3.481410 4.192681 3.736867 2.092572 2.417894 7 H 2.750924 3.680568 2.518806 2.090588 3.040480 8 C 1.562819 2.170214 2.171446 2.527938 3.025357 9 H 2.170212 2.422043 2.531820 3.448543 3.920074 10 H 2.171447 2.531823 3.054695 2.708883 2.822901 11 C 2.527938 3.448545 2.708882 3.067596 3.772728 12 H 3.025359 3.920077 2.822903 3.772731 4.615058 13 H 4.280103 5.295310 4.407647 4.186978 4.810116 14 H 3.537816 4.394903 4.097895 3.194023 3.470796 15 C 3.373486 4.337150 3.680865 3.347761 3.906870 16 C 2.497919 3.305552 2.674423 1.315813 2.072714 6 7 8 9 10 6 H 0.000000 7 H 1.824164 0.000000 8 C 4.280107 3.537820 0.000000 9 H 5.295311 4.394905 1.084842 0.000000 10 H 4.407652 4.097901 1.083832 1.752236 0.000000 11 C 4.186983 3.194031 1.507645 2.137863 2.142201 12 H 4.810125 3.470807 2.201975 2.433403 3.052531 13 H 4.323167 3.624890 3.481410 4.192682 3.736867 14 H 3.624887 3.546924 2.750925 3.680571 2.518809 15 C 3.884239 3.277853 2.497919 3.305554 2.674423 16 C 1.074002 1.073306 3.373489 4.337150 3.680869 11 12 13 14 15 11 C 0.000000 12 H 1.076507 0.000000 13 H 2.092571 2.417895 0.000000 14 H 2.090588 3.040481 1.824162 0.000000 15 C 1.315814 2.072715 1.074001 1.073305 0.000000 16 C 3.347767 3.906878 3.884239 3.277849 3.329564 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8427181 2.9420173 2.0732677 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 223.7517630886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688632208 A.U. after 8 cycles Convg = 0.5590D-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 -0.001039401 -0.000643794 0.000538237 2 1 0.000048383 0.000076990 0.000150035 3 1 0.000024316 -0.000172093 0.000214231 4 6 0.000757327 0.000282725 0.000055837 5 1 -0.000030164 0.000083824 -0.000016767 6 1 0.000132172 0.000278255 0.000058003 7 1 0.000286433 -0.000039704 0.000077208 8 6 0.001039750 -0.000643688 -0.000538635 9 1 -0.000048825 0.000077280 -0.000150008 10 1 -0.000024194 -0.000172031 -0.000214021 11 6 -0.000757102 0.000282343 -0.000056116 12 1 0.000030120 0.000083571 0.000016710 13 1 -0.000132453 0.000277961 -0.000057784 14 1 -0.000285865 -0.000039753 -0.000078141 15 6 -0.003322242 0.000134227 -0.000012675 16 6 0.003321745 0.000133888 0.000013885 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322242 RMS 0.000758230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046942 Magnitude of corrector gradient = 0.0047344255 Magnitude of analytic gradient = 0.0052531719 Magnitude of difference = 0.0017460392 Angle between gradients (degrees)= 19.2446 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 0.731658 1.166071 0.270376 2 1 0 1.210724 2.096674 -0.016323 3 1 0 0.708846 1.126356 1.353699 4 6 0 1.507665 -0.004088 -0.281094 5 1 0 1.932546 0.133828 -1.260540 6 1 0 2.156787 -1.986660 -0.119875 7 1 0 1.207815 -1.341604 1.297632 8 6 0 -0.731832 1.165964 -0.270375 9 1 0 -1.211038 2.096495 0.016327 10 1 0 -0.709013 1.126255 -1.353697 11 6 0 -1.507667 -0.004311 0.281092 12 1 0 -1.932577 0.133541 1.260535 13 1 0 -2.156491 -1.986981 0.119873 14 1 0 -1.207603 -1.341785 -1.297630 15 6 0 -1.632437 -1.164253 -0.327930 16 6 0 1.632614 -1.164010 0.327930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085229 0.000000 3 H 1.084291 1.752244 0.000000 4 C 1.508502 2.138101 2.142093 0.000000 5 H 2.202581 2.433488 3.052343 1.076503 0.000000 6 H 3.481810 4.192776 3.736151 2.092353 2.418237 7 H 2.751439 3.680794 2.518520 2.090750 3.040786 8 C 1.560197 2.168937 2.171345 2.526754 3.024011 9 H 2.168939 2.421982 2.532921 3.448515 3.919767 10 H 2.171344 2.532918 3.056194 2.709579 2.823372 11 C 2.526754 3.448513 2.709581 3.067293 3.772371 12 H 3.024017 3.919770 2.823380 3.772377 4.614650 13 H 4.278527 5.294612 4.407420 4.185532 4.808700 14 H 3.536766 4.394661 4.098053 3.193033 3.469776 15 C 3.373029 4.337546 3.681898 3.347898 3.906902 16 C 2.498862 3.305837 2.674196 1.316032 2.073060 6 7 8 9 10 6 H 0.000000 7 H 1.823725 0.000000 8 C 4.278529 3.536775 0.000000 9 H 5.294615 4.394669 1.085230 0.000000 10 H 4.407422 4.098062 1.084290 1.752244 0.000000 11 C 4.185535 3.193047 1.508503 2.138101 2.142094 12 H 4.808709 3.469797 2.202582 2.433487 3.052343 13 H 4.319936 3.622455 3.481811 4.192777 3.736153 14 H 3.622442 3.545367 2.751439 3.680796 2.518523 15 C 3.883023 3.277338 2.498862 3.305838 2.674198 16 C 1.073331 1.073460 3.373033 4.337551 3.681902 11 12 13 14 15 11 C 0.000000 12 H 1.076503 0.000000 13 H 2.092353 2.418235 0.000000 14 H 2.090750 3.040786 1.823727 0.000000 15 C 1.316032 2.073059 1.073332 1.073461 0.000000 16 C 3.347904 3.906914 3.883025 3.277328 3.330272 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8413431 2.9428580 2.0735180 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 223.7562692418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688632027 A.U. after 8 cycles Convg = 0.4901D-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 0.000490424 -0.000761312 0.000859884 2 1 -0.000095996 -0.000100119 0.000183219 3 1 -0.000223172 -0.000123380 -0.000090872 4 6 0.000653011 0.000252800 0.000259523 5 1 -0.000025904 0.000057678 -0.000020436 6 1 0.000507225 -0.000039518 -0.000105264 7 1 0.000402497 0.000005893 0.000019166 8 6 -0.000490627 -0.000761409 -0.000859463 9 1 0.000096473 -0.000100456 -0.000183252 10 1 0.000223093 -0.000123426 0.000090624 11 6 -0.000653210 0.000253241 -0.000259104 12 1 0.000025961 0.000057912 0.000020506 13 1 -0.000506953 -0.000039294 0.000105040 14 1 -0.000403105 0.000005879 -0.000018162 15 6 -0.002727690 0.000707003 -0.000064294 16 6 0.002727972 0.000708507 0.000062886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727972 RMS 0.000665398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035610 Magnitude of corrector gradient = 0.0047520371 Magnitude of analytic gradient = 0.0046100155 Magnitude of difference = 0.0015389609 Angle between gradients (degrees)= 18.8435 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 0.732889 1.165868 0.270553 2 1 0 1.210777 2.096565 -0.016496 3 1 0 0.707993 1.126578 1.353430 4 6 0 1.507814 -0.004004 -0.280913 5 1 0 1.932922 0.133687 -1.260298 6 1 0 2.158014 -1.986441 -0.119714 7 1 0 1.208430 -1.341362 1.297869 8 6 0 -0.733063 1.165760 -0.270552 9 1 0 -1.211086 2.096386 0.016500 10 1 0 -0.708163 1.126476 -1.353429 11 6 0 -1.507815 -0.004227 0.280912 12 1 0 -1.932948 0.133402 1.260295 13 1 0 -2.157715 -1.986763 0.119711 14 1 0 -1.208226 -1.341542 -1.297867 15 6 0 -1.632117 -1.164176 -0.327848 16 6 0 1.632292 -1.163932 0.327847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084883 0.000000 3 H 1.083875 1.752245 0.000000 4 C 1.507721 2.137881 2.142196 0.000000 5 H 2.202041 2.433398 3.052516 1.076508 0.000000 6 H 3.481428 4.192713 3.736790 2.092559 2.417962 7 H 2.750948 3.680611 2.518780 2.090624 3.040538 8 C 1.562629 2.170128 2.171519 2.527842 3.025268 9 H 2.170126 2.422088 2.531951 3.448552 3.920101 10 H 2.171520 2.531955 3.054928 2.709028 2.823054 11 C 2.527842 3.448554 2.709026 3.067518 3.772668 12 H 3.025270 3.920103 2.823055 3.772670 4.615012 13 H 4.279886 5.295173 4.407634 4.186637 4.809786 14 H 3.537651 4.394778 4.097913 3.193756 3.470522 15 C 3.373490 4.337212 3.681082 3.347740 3.906841 16 C 2.498035 3.305614 2.674432 1.315871 2.072775 6 7 8 9 10 6 H 0.000000 7 H 1.824109 0.000000 8 C 4.279889 3.537654 0.000000 9 H 5.295174 4.394778 1.084882 0.000000 10 H 4.407639 4.097918 1.083876 1.752245 0.000000 11 C 4.186642 3.193762 1.507721 2.137881 2.142196 12 H 4.809794 3.470532 2.202040 2.433396 3.052515 13 H 4.322365 3.624297 3.481427 4.192715 3.736790 14 H 3.624295 3.546558 2.750949 3.680614 2.518783 15 C 3.883880 3.277660 2.498035 3.305617 2.674433 16 C 1.073878 1.073351 3.373493 4.337213 3.681086 11 12 13 14 15 11 C 0.000000 12 H 1.076508 0.000000 13 H 2.092559 2.417964 0.000000 14 H 2.090624 3.040539 1.824107 0.000000 15 C 1.315872 2.072777 1.073877 1.073349 0.000000 16 C 3.347745 3.906849 3.883880 3.277657 3.329610 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8423951 2.9421684 2.0733024 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 223.7510310254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688631738 A.U. after 8 cycles Convg = 0.5225D-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 -0.000910379 -0.000652382 0.000547862 2 1 0.000033366 0.000058480 0.000155345 3 1 -0.000005151 -0.000168413 0.000182396 4 6 0.000770174 0.000238037 0.000099736 5 1 -0.000032939 0.000080977 -0.000017047 6 1 0.000200471 0.000220978 0.000027946 7 1 0.000316406 -0.000031998 0.000056462 8 6 0.000910890 -0.000652384 -0.000548397 9 1 -0.000033897 0.000058865 -0.000155303 10 1 0.000005295 -0.000168323 -0.000182095 11 6 -0.000770173 0.000236686 -0.000100550 12 1 0.000032909 0.000080677 0.000017007 13 1 -0.000200810 0.000220616 -0.000027677 14 1 -0.000315715 -0.000032077 -0.000057651 15 6 -0.003197600 0.000255841 -0.000023235 16 6 0.003197155 0.000254421 0.000025202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197600 RMS 0.000730180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029526 Magnitude of corrector gradient = 0.0047226597 Magnitude of analytic gradient = 0.0050588334 Magnitude of difference = 0.0013957511 Angle between gradients (degrees)= 15.9307 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 0.731759 1.166052 0.270359 2 1 0 1.210715 2.096657 -0.016413 3 1 0 0.708765 1.126432 1.353641 4 6 0 1.507688 -0.004091 -0.281065 5 1 0 1.932595 0.133771 -1.260507 6 1 0 2.156901 -1.986660 -0.119836 7 1 0 1.207847 -1.341550 1.297657 8 6 0 -0.731934 1.165944 -0.270357 9 1 0 -1.211030 2.096479 0.016416 10 1 0 -0.708932 1.126331 -1.353638 11 6 0 -1.507691 -0.004315 0.281063 12 1 0 -1.932626 0.133484 1.260501 13 1 0 -2.156605 -1.986981 0.119834 14 1 0 -1.207634 -1.341731 -1.297654 15 6 0 -1.632328 -1.164235 -0.327919 16 6 0 1.632505 -1.163992 0.327919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085202 0.000000 3 H 1.084250 1.752238 0.000000 4 C 1.508433 2.138078 2.142107 0.000000 5 H 2.202535 2.433475 3.052360 1.076503 0.000000 6 H 3.481791 4.192785 3.736250 2.092379 2.418196 7 H 2.751376 3.680769 2.518561 2.090709 3.040730 8 C 1.560375 2.169009 2.171300 2.526857 3.024152 9 H 2.169012 2.421968 2.532741 3.448524 3.919838 10 H 2.171299 2.532736 3.056015 2.709553 2.823387 11 C 2.526857 3.448523 2.709555 3.067327 3.772409 12 H 3.024157 3.919841 2.823397 3.772416 4.614697 13 H 4.278658 5.294668 4.407489 4.185644 4.808793 14 H 3.536790 4.394600 4.098021 3.193072 3.469802 15 C 3.372993 4.337436 3.681781 3.347810 3.906817 16 C 2.498752 3.305799 2.674218 1.315983 2.073003 6 7 8 9 10 6 H 0.000000 7 H 1.823775 0.000000 8 C 4.278661 3.536799 0.000000 9 H 5.294671 4.394609 1.085203 0.000000 10 H 4.407492 4.098030 1.084249 1.752238 0.000000 11 C 4.185647 3.193087 1.508433 2.138078 2.142107 12 H 4.808802 3.469824 2.202536 2.433474 3.052360 13 H 4.320159 3.622621 3.481792 4.192785 3.736253 14 H 3.622608 3.545446 2.751375 3.680771 2.518564 15 C 3.883032 3.277275 2.498751 3.305799 2.674220 16 C 1.073433 1.073430 3.372997 4.337441 3.681785 11 12 13 14 15 11 C 0.000000 12 H 1.076503 0.000000 13 H 2.092378 2.418194 0.000000 14 H 2.090708 3.040729 1.823777 0.000000 15 C 1.315981 2.073001 1.073433 1.073432 0.000000 16 C 3.347816 3.906829 3.883035 3.277266 3.330054 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8414979 2.9429136 2.0735546 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 223.7580343525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688631385 A.U. after 8 cycles Convg = 0.4626D-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 0.000379532 -0.000744558 0.000842974 2 1 -0.000085702 -0.000087807 0.000181776 3 1 -0.000198829 -0.000129064 -0.000062454 4 6 0.000644697 0.000286149 0.000219260 5 1 -0.000024555 0.000062053 -0.000019394 6 1 0.000456080 0.000010953 -0.000079577 7 1 0.000383232 -0.000000820 0.000033088 8 6 -0.000379898 -0.000744551 -0.000842416 9 1 0.000086273 -0.000088238 -0.000181824 10 1 0.000198727 -0.000129139 0.000062115 11 6 -0.000644685 0.000287509 -0.000218331 12 1 0.000024605 0.000062331 0.000019445 13 1 -0.000455757 0.000011235 0.000079308 14 1 -0.000383937 -0.000000811 -0.000031862 15 6 -0.002818251 0.000601120 -0.000061734 16 6 0.002818467 0.000603637 0.000059626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818467 RMS 0.000668946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022979 Magnitude of corrector gradient = 0.0047285692 Magnitude of analytic gradient = 0.0046345941 Magnitude of difference = 0.0012447171 Angle between gradients (degrees)= 15.2357 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 0.732804 1.165906 0.270529 2 1 0 1.210774 2.096580 -0.016557 3 1 0 0.708145 1.126619 1.353449 4 6 0 1.507776 -0.004012 -0.280944 5 1 0 1.932874 0.133677 -1.260334 6 1 0 2.157725 -1.986523 -0.119722 7 1 0 1.208246 -1.341370 1.297843 8 6 0 -0.732978 1.165798 -0.270527 9 1 0 -1.211082 2.096402 0.016562 10 1 0 -0.708315 1.126517 -1.353448 11 6 0 -1.507777 -0.004235 0.280944 12 1 0 -1.932899 0.133392 1.260332 13 1 0 -2.157426 -1.986845 0.119720 14 1 0 -1.208043 -1.341550 -1.297842 15 6 0 -1.632111 -1.164201 -0.327868 16 6 0 1.632286 -1.163957 0.327867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084910 0.000000 3 H 1.083913 1.752249 0.000000 4 C 1.507784 2.137896 2.142190 0.000000 5 H 2.202091 2.433392 3.052500 1.076508 0.000000 6 H 3.481451 4.192742 3.736732 2.092552 2.418016 7 H 2.750973 3.680646 2.518762 2.090649 3.040579 8 C 1.562453 2.170030 2.171560 2.527755 3.025187 9 H 2.170027 2.422083 2.532031 3.448542 3.920103 10 H 2.171561 2.532035 3.055103 2.709137 2.823169 11 C 2.527754 3.448544 2.709134 3.067455 3.772617 12 H 3.025188 3.920106 2.823169 3.772619 4.614971 13 H 4.279720 5.295064 4.407634 4.186390 4.809544 14 H 3.537515 4.394668 4.097924 3.193550 3.470312 15 C 3.373469 4.337234 3.681233 3.347705 3.906801 16 C 2.498123 3.305663 2.674434 1.315912 2.072821 6 7 8 9 10 6 H 0.000000 7 H 1.824068 0.000000 8 C 4.279723 3.537518 0.000000 9 H 5.295064 4.394668 1.084909 0.000000 10 H 4.407639 4.097929 1.083914 1.752249 0.000000 11 C 4.186394 3.193555 1.507784 2.137897 2.142190 12 H 4.809552 3.470321 2.202090 2.433390 3.052499 13 H 4.321789 3.623860 3.481451 4.192745 3.736732 14 H 3.623858 3.546271 2.750974 3.680650 2.518765 15 C 3.883605 3.277492 2.498124 3.305666 2.674435 16 C 1.073795 1.073378 3.373472 4.337234 3.681237 11 12 13 14 15 11 C 0.000000 12 H 1.076508 0.000000 13 H 2.092552 2.418018 0.000000 14 H 2.090650 3.040580 1.824065 0.000000 15 C 1.315914 2.072824 1.073794 1.073376 0.000000 16 C 3.347709 3.906808 3.883605 3.277490 3.329606 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8421516 2.9423224 2.0733462 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 223.7511052051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688631047 A.U. after 8 cycles Convg = 0.4570D-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 -0.000800081 -0.000662847 0.000562235 2 1 0.000024510 0.000046395 0.000158937 3 1 -0.000028392 -0.000164832 0.000155767 4 6 0.000775227 0.000207719 0.000131455 5 1 -0.000033814 0.000078563 -0.000017477 6 1 0.000246454 0.000182717 0.000007624 7 1 0.000335273 -0.000026785 0.000044902 8 6 0.000800752 -0.000662958 -0.000562905 9 1 -0.000025137 0.000046874 -0.000158881 10 1 0.000028559 -0.000164714 -0.000155378 11 6 -0.000775429 0.000205496 -0.000132747 12 1 0.000033786 0.000078226 0.000017457 13 1 -0.000246835 0.000182309 -0.000007319 14 1 -0.000334513 -0.000026883 -0.000046261 15 6 -0.003115832 0.000341545 -0.000025839 16 6 0.003115472 0.000339176 0.000028428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115832 RMS 0.000712352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000019067 Magnitude of corrector gradient = 0.0047152342 Magnitude of analytic gradient = 0.0049353196 Magnitude of difference = 0.0011334591 Angle between gradients (degrees)= 13.2355 Pt 25 Step number 14 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 = 0.30695 NET REACTION COORDINATE UP TO THIS POINT = 7.82463 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 14 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31437 3 -0.00465 0.62861 4 -0.00964 0.94286 5 -0.01551 1.25710 6 -0.02167 1.57133 7 -0.02768 1.88555 8 -0.03325 2.19972 9 -0.03823 2.51378 10 -0.04256 2.82770 11 -0.04630 3.14156 12 -0.04955 3.45553 13 -0.05240 3.76966 14 -0.05491 4.08390 15 -0.05712 4.39819 16 -0.05907 4.71250 17 -0.06079 5.02679 18 -0.06230 5.34033 19 -0.06363 5.65260 20 -0.06479 5.96529 21 -0.06582 6.27650 22 -0.06672 6.58848 23 -0.06751 6.89958 24 -0.06820 7.21175 25 -0.06879 7.51768 26 -0.06931 7.82463 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 81 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732804 1.165906 0.270529 2 1 0 1.210774 2.096580 -0.016557 3 1 0 0.708145 1.126619 1.353449 4 6 0 1.507776 -0.004012 -0.280944 5 1 0 1.932874 0.133677 -1.260334 6 1 0 2.157725 -1.986523 -0.119722 7 1 0 1.208246 -1.341370 1.297843 8 6 0 -0.732978 1.165798 -0.270527 9 1 0 -1.211082 2.096402 0.016562 10 1 0 -0.708315 1.126517 -1.353448 11 6 0 -1.507777 -0.004235 0.280944 12 1 0 -1.932899 0.133392 1.260332 13 1 0 -2.157426 -1.986845 0.119720 14 1 0 -1.208043 -1.341550 -1.297842 15 6 0 -1.632111 -1.164201 -0.327868 16 6 0 1.632286 -1.163957 0.327867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084910 0.000000 3 H 1.083913 1.752249 0.000000 4 C 1.507784 2.137896 2.142190 0.000000 5 H 2.202091 2.433392 3.052500 1.076508 0.000000 6 H 3.481451 4.192742 3.736732 2.092552 2.418016 7 H 2.750973 3.680646 2.518762 2.090649 3.040579 8 C 1.562453 2.170030 2.171560 2.527755 3.025187 9 H 2.170027 2.422083 2.532031 3.448542 3.920103 10 H 2.171561 2.532035 3.055103 2.709137 2.823169 11 C 2.527754 3.448544 2.709134 3.067455 3.772617 12 H 3.025188 3.920106 2.823169 3.772619 4.614971 13 H 4.279720 5.295064 4.407634 4.186390 4.809544 14 H 3.537515 4.394668 4.097924 3.193550 3.470312 15 C 3.373469 4.337234 3.681233 3.347705 3.906801 16 C 2.498123 3.305663 2.674434 1.315912 2.072821 6 7 8 9 10 6 H 0.000000 7 H 1.824068 0.000000 8 C 4.279723 3.537518 0.000000 9 H 5.295064 4.394668 1.084909 0.000000 10 H 4.407639 4.097929 1.083914 1.752249 0.000000 11 C 4.186394 3.193555 1.507784 2.137897 2.142190 12 H 4.809552 3.470321 2.202090 2.433390 3.052499 13 H 4.321789 3.623860 3.481451 4.192745 3.736732 14 H 3.623858 3.546271 2.750974 3.680650 2.518765 15 C 3.883605 3.277492 2.498124 3.305666 2.674435 16 C 1.073795 1.073378 3.373472 4.337234 3.681237 11 12 13 14 15 11 C 0.000000 12 H 1.076508 0.000000 13 H 2.092552 2.418018 0.000000 14 H 2.090650 3.040580 1.824065 0.000000 15 C 1.315914 2.072824 1.073794 1.073376 0.000000 16 C 3.347709 3.906808 3.883605 3.277490 3.329606 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8421516 2.9423224 2.0733462 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16700 -11.16692 -11.16561 -11.16545 -11.15305 Alpha occ. eigenvalues -- -11.15284 -1.09841 -1.04289 -0.97382 -0.86571 Alpha occ. eigenvalues -- -0.75491 -0.74986 -0.65468 -0.63509 -0.60129 Alpha occ. eigenvalues -- -0.57745 -0.55811 -0.51430 -0.51099 -0.46704 Alpha occ. eigenvalues -- -0.46503 -0.35879 -0.35200 Alpha virt. eigenvalues -- 0.19021 0.19131 0.29224 0.29394 0.30731 Alpha virt. eigenvalues -- 0.33074 0.33301 0.35527 0.36633 0.37860 Alpha virt. eigenvalues -- 0.38606 0.38667 0.44087 0.50763 0.52573 Alpha virt. eigenvalues -- 0.59117 0.60542 0.86127 0.87020 0.92860 Alpha virt. eigenvalues -- 0.92967 0.96405 1.02428 1.04645 1.05258 Alpha virt. eigenvalues -- 1.07313 1.09080 1.12006 1.12748 1.18594 Alpha virt. eigenvalues -- 1.20309 1.20394 1.29588 1.31040 1.34824 Alpha virt. eigenvalues -- 1.34862 1.37089 1.39663 1.40519 1.44820 Alpha virt. eigenvalues -- 1.45509 1.53875 1.58293 1.62547 1.67358 Alpha virt. eigenvalues -- 1.74723 1.78926 1.97685 2.13522 2.35533 Alpha virt. eigenvalues -- 2.51314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452536 0.387520 0.391608 0.278412 -0.039316 0.002568 2 H 0.387520 0.503249 -0.023603 -0.044513 -0.001741 -0.000055 3 H 0.391608 -0.023603 0.496712 -0.047765 0.002138 0.000029 4 C 0.278412 -0.044513 -0.047765 5.291580 0.401268 -0.051141 5 H -0.039316 -0.001741 0.002138 0.401268 0.461073 -0.002185 6 H 0.002568 -0.000055 0.000029 -0.051141 -0.002185 0.470878 7 H -0.002202 0.000043 0.001963 -0.053663 0.002304 -0.021780 8 C 0.242649 -0.041823 -0.042108 -0.093831 0.000824 -0.000062 9 H -0.041823 -0.001483 -0.000794 0.003879 -0.000043 0.000001 10 H -0.042108 -0.000794 0.002872 -0.001958 0.000993 -0.000001 11 C -0.093831 0.003879 -0.001958 -0.006558 0.000073 0.000030 12 H 0.000824 -0.000043 0.000993 0.000073 0.000003 0.000000 13 H -0.000062 0.000001 -0.000001 0.000030 0.000000 -0.000001 14 H -0.000050 0.000001 0.000021 0.000869 0.000053 0.000013 15 C -0.000055 -0.000041 0.000320 -0.000861 -0.000021 0.000160 16 C -0.085450 0.002434 0.000770 0.539548 -0.042082 0.395740 7 8 9 10 11 12 1 C -0.002202 0.242649 -0.041823 -0.042108 -0.093831 0.000824 2 H 0.000043 -0.041823 -0.001483 -0.000794 0.003879 -0.000043 3 H 0.001963 -0.042108 -0.000794 0.002872 -0.001958 0.000993 4 C -0.053663 -0.093831 0.003879 -0.001958 -0.006558 0.000073 5 H 0.002304 0.000824 -0.000043 0.000993 0.000073 0.000003 6 H -0.021780 -0.000062 0.000001 -0.000001 0.000030 0.000000 7 H 0.465021 -0.000050 0.000001 0.000021 0.000869 0.000053 8 C -0.000050 5.452537 0.387520 0.391608 0.278412 -0.039316 9 H 0.000001 0.387520 0.503249 -0.023603 -0.044513 -0.001741 10 H 0.000021 0.391608 -0.023603 0.496711 -0.047765 0.002138 11 C 0.000869 0.278412 -0.044513 -0.047765 5.291580 0.401268 12 H 0.000053 -0.039316 -0.001741 0.002138 0.401268 0.461073 13 H 0.000013 0.002568 -0.000055 0.000029 -0.051141 -0.002185 14 H 0.000024 -0.002202 0.000043 0.001963 -0.053662 0.002304 15 C 0.000641 -0.085450 0.002434 0.000770 0.539549 -0.042082 16 C 0.399523 -0.000055 -0.000041 0.000320 -0.000861 -0.000021 13 14 15 16 1 C -0.000062 -0.000050 -0.000055 -0.085450 2 H 0.000001 0.000001 -0.000041 0.002434 3 H -0.000001 0.000021 0.000320 0.000770 4 C 0.000030 0.000869 -0.000861 0.539548 5 H 0.000000 0.000053 -0.000021 -0.042082 6 H -0.000001 0.000013 0.000160 0.395740 7 H 0.000013 0.000024 0.000641 0.399523 8 C 0.002568 -0.002202 -0.085450 -0.000055 9 H -0.000055 0.000043 0.002434 -0.000041 10 H 0.000029 0.001963 0.000770 0.000320 11 C -0.051141 -0.053662 0.539549 -0.000861 12 H -0.002185 0.002304 -0.042082 -0.000021 13 H 0.470878 -0.021780 0.395740 0.000160 14 H -0.021780 0.465021 0.399523 0.000641 15 C 0.395740 0.399523 5.188738 -0.000505 16 C 0.000160 0.000641 -0.000505 5.188739 Mulliken atomic charges: 1 1 C -0.451222 2 H 0.216969 3 H 0.218802 4 C -0.215370 5 H 0.216656 6 H 0.205805 7 H 0.207218 8 C -0.451222 9 H 0.216970 10 H 0.218802 11 C -0.215371 12 H 0.216656 13 H 0.205806 14 H 0.207218 15 C -0.398859 16 C -0.398859 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015450 4 C 0.001285 8 C -0.015450 11 C 0.001285 15 C 0.014165 16 C 0.014165 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.937902 2 H 0.507148 3 H 0.387621 4 C -0.491367 5 H 0.488412 6 H 0.581157 7 H 0.328086 8 C -0.937903 9 H 0.507148 10 H 0.387621 11 C -0.491369 12 H 0.488413 13 H 0.581156 14 H 0.328087 15 C -0.863154 16 C -0.863154 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043133 2 H 0.000000 3 H 0.000000 4 C -0.002955 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.043134 9 H 0.000000 10 H 0.000000 11 C -0.002956 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.046089 16 C 0.046089 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 651.1560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2588 Z= 0.0000 Tot= 0.2588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0599 YY= -36.9642 ZZ= -37.3421 XY= -0.0004 XZ= -2.3153 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2712 YY= 1.8245 ZZ= 1.4466 XY= -0.0004 XZ= -2.3153 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -1.8101 ZZZ= 0.0000 XYY= -0.0003 XXY= -2.6100 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.4723 YYZ= -0.0001 XYZ= -0.4454 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -533.7326 YYYY= -298.1370 ZZZZ= -91.4230 XXXY= -0.0125 XXXZ= -28.9110 YYYX= -0.0048 YYYZ= -0.0012 ZZZX= -12.2017 ZZZY= -0.0010 XXYY= -121.3421 XXZZ= -96.7411 YYZZ= -67.4542 XXYZ= -0.0014 YYXZ= -5.1163 ZZXY= -0.0022 N-N= 2.237511052051D+02 E-N=-9.858692841063D+02 KE= 2.312923193483D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.059 -0.002 61.594 -5.156 0.000 46.346 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000800081 -0.000662847 0.000562235 2 1 0.000024510 0.000046395 0.000158937 3 1 -0.000028392 -0.000164832 0.000155767 4 6 0.000775227 0.000207719 0.000131455 5 1 -0.000033814 0.000078563 -0.000017477 6 1 0.000246454 0.000182717 0.000007624 7 1 0.000335273 -0.000026785 0.000044902 8 6 0.000800752 -0.000662958 -0.000562905 9 1 -0.000025137 0.000046874 -0.000158881 10 1 0.000028559 -0.000164714 -0.000155378 11 6 -0.000775429 0.000205496 -0.000132747 12 1 0.000033786 0.000078226 0.000017457 13 1 -0.000246835 0.000182309 -0.000007319 14 1 -0.000334513 -0.000026883 -0.000046261 15 6 -0.003115832 0.000341545 -0.000025839 16 6 0.003115472 0.000339176 0.000028428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115832 RMS 0.000712352 This type of calculation cannot be archived. ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 12 minutes 4.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 10:21:58 2009.