Entering Link 1 = C:\G09W\l1.exe PID= 3708. 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_IRC50ForceConstants.chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3,71=1/23(3); 2/9=110,29=1/2; 7/8=1,9=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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3,71=1/23(-8); 2/9=110,29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------------------------------- chair IRC50 with force constants -------------------------------- 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 evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-01 2.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 2.29D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -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 0.084153 2 H 0.017967 3 H -0.009693 4 C -0.212336 5 H 0.027469 6 H 0.017977 7 H -0.009686 8 C 0.084163 9 H 0.017967 10 H -0.009693 11 C -0.212340 12 H 0.027471 13 H 0.017978 14 H -0.009688 15 C 0.084144 16 C 0.084147 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092427 2 H 0.000000 3 H 0.000000 4 C -0.184866 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.092437 9 H 0.000000 10 H 0.000000 11 C -0.184869 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.092434 16 C 0.092437 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: 64.161 -0.001 70.941 -5.797 0.000 49.768 Approx polarizability: 63.867 -0.001 69.192 -7.395 -0.001 45.881 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017667 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 2.124674 -0.196604 3 1 0 0.833417 1.280441 1.320280 4 6 0 1.412656 -0.006862 -0.277692 5 1 0 1.804275 -0.002783 -1.279740 6 1 0 1.300632 -2.126735 -0.200820 7 1 0 0.812400 -1.275428 1.314698 8 6 0 -0.954510 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 2.434366 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 2.790952 2.933651 11 C 2.661499 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 4.042574 14 H 3.428708 4.156348 4.022949 2.763126 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 2.909845 2.131523 2.439888 3.057669 13 H 2.631760 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 1.374401 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 231.7557293445 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) = -231.620547025 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 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.11D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 2.31D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012696986 0.002404194 -0.001575603 2 1 0.000002109 -0.000204749 0.000197261 3 1 0.000401882 0.000066841 -0.000271539 4 6 0.000007672 -0.003529144 -0.000355472 5 1 0.000053759 -0.000135138 0.000022834 6 1 0.000066463 0.000102396 0.000019878 7 1 -0.000482461 0.000159905 -0.000513365 8 6 0.012697039 0.002402697 0.001576336 9 1 -0.000001715 -0.000204243 -0.000196901 10 1 -0.000403048 0.000067753 0.000271071 11 6 -0.000004491 -0.003528392 0.000354777 12 1 -0.000054140 -0.000134945 -0.000022524 13 1 -0.000066893 0.000102488 -0.000020044 14 1 0.000482405 0.000159241 0.000512920 15 6 -0.012531798 0.001133856 -0.002177250 16 6 0.012530202 0.001137242 0.002177623 ------------------------------------------------------------------- Cartesian Forces: Max 0.012697039 RMS 0.003796866 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # 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 0.931349 1.213561 0.250164 2 1 0 1.301184 2.123382 -0.193801 3 1 0 0.841315 1.282418 1.321222 4 6 0 1.412545 -0.013362 -0.278137 5 1 0 1.805959 -0.005449 -1.279417 6 1 0 1.303285 -2.127686 -0.201710 7 1 0 0.801106 -1.272772 1.310527 8 6 0 -0.931533 1.213424 -0.250162 9 1 0 -1.301504 2.123192 0.193798 10 1 0 -0.841506 1.282290 -1.321220 11 6 0 -1.412546 -0.013571 0.278138 12 1 0 -1.805967 -0.005719 1.279416 13 1 0 -1.302962 -2.127879 0.201699 14 1 0 -0.800907 -1.272877 -1.310528 15 6 0 -1.022596 -1.200053 -0.263389 16 6 0 1.022780 -1.199907 0.263387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077802 0.000000 3 H 1.077039 1.792761 0.000000 4 C 1.419856 2.141305 2.136188 0.000000 5 H 2.142556 2.442392 3.058179 1.075824 0.000000 6 H 3.392117 4.251075 3.763183 2.118524 2.432699 7 H 2.706139 3.747925 2.555529 2.117504 3.053465 8 C 1.928900 2.411685 2.370021 2.645844 3.168418 9 H 2.411688 2.631391 2.563135 3.486208 4.044477 10 H 2.370018 2.563129 3.132792 2.801336 2.944331 11 C 2.645842 3.486205 2.801339 2.879337 3.575586 12 H 3.168422 4.044481 2.944341 3.575591 4.426469 13 H 4.019915 5.001121 4.181073 3.474968 4.045219 14 H 3.408643 4.147342 4.019022 2.748014 2.898808 15 C 3.147566 4.055862 3.485372 2.708942 3.234210 16 C 2.415236 3.366122 2.704419 1.361269 2.102461 6 7 8 9 10 6 H 0.000000 7 H 1.808292 0.000000 8 C 4.019922 3.408660 0.000000 9 H 5.001131 4.147364 1.077801 0.000000 10 H 4.181073 4.019031 1.077039 1.792761 0.000000 11 C 3.474979 2.748031 1.419856 2.141307 2.136186 12 H 4.045235 2.898831 2.142558 2.442398 3.058179 13 H 2.637283 2.527411 3.392115 4.251078 3.763174 14 H 2.527410 3.071868 2.706129 3.747916 2.555512 15 C 2.504801 2.410060 2.415231 3.366120 2.704409 16 C 1.075068 1.072824 3.147577 4.055875 3.485376 11 12 13 14 15 11 C 0.000000 12 H 1.075824 0.000000 13 H 2.118525 2.432704 0.000000 14 H 2.117503 3.053465 1.808292 0.000000 15 C 1.361269 2.102463 1.075068 1.072823 0.000000 16 C 2.708953 3.234225 2.504798 2.410056 2.112121 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): 4.5884522 4.0300714 2.4694022 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 231.7396961415 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) = -231.623968147 A.U. after 10 cycles Convg = 0.7940D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-14 2.43D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022904723 0.003828662 -0.003350253 2 1 -0.000087894 -0.000254897 0.000250060 3 1 0.000529071 0.000134966 -0.000223819 4 6 -0.000008485 -0.005629400 -0.000693311 5 1 0.000163812 -0.000212871 0.000035982 6 1 0.000354510 0.000016183 0.000003336 7 1 -0.000829375 0.000252916 -0.000673654 8 6 0.022904495 0.003831848 0.003349949 9 1 0.000087996 -0.000254877 -0.000249811 10 1 -0.000529260 0.000135019 0.000224062 11 6 0.000010068 -0.005629695 0.000693045 12 1 -0.000163655 -0.000212911 -0.000035981 13 1 -0.000354624 0.000016078 -0.000003205 14 1 0.000829214 0.000252846 0.000673663 15 6 -0.022672667 0.001860938 -0.003936458 16 6 0.022671517 0.001865195 0.003936394 ------------------------------------------------------------------- Cartesian Forces: Max 0.022904723 RMS 0.006823874 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.62867 # 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 0.908250 1.217240 0.246508 2 1 0 1.300042 2.121845 -0.191469 3 1 0 0.846587 1.284092 1.320929 4 6 0 1.412467 -0.018942 -0.278822 5 1 0 1.808444 -0.007603 -1.279005 6 1 0 1.309149 -2.128522 -0.201606 7 1 0 0.790845 -1.270192 1.305938 8 6 0 -0.908434 1.217107 -0.246506 9 1 0 -1.300361 2.121654 0.191467 10 1 0 -0.846778 1.283965 -1.320927 11 6 0 -1.412467 -0.019151 0.278824 12 1 0 -1.808451 -0.007873 1.279004 13 1 0 -1.308826 -2.128716 0.201596 14 1 0 -0.790647 -1.270297 -1.305940 15 6 0 -1.045531 -1.198133 -0.267076 16 6 0 1.045714 -1.197982 0.267075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078719 0.000000 3 H 1.078263 1.787400 0.000000 4 C 1.434697 2.145516 2.139468 0.000000 5 H 2.153551 2.444535 3.058317 1.075775 0.000000 6 H 3.399361 4.250389 3.765370 2.113520 2.430717 7 H 2.706196 3.742649 2.554936 2.112701 3.051487 8 C 1.882392 2.387246 2.354026 2.629722 3.153949 9 H 2.387248 2.628447 2.566433 3.487515 4.044835 10 H 2.354024 2.566429 3.137975 2.808512 2.952984 11 C 2.629721 3.487512 2.808514 2.879448 3.577881 12 H 3.153952 4.044839 2.952991 3.577885 4.430050 13 H 4.014084 5.002795 4.188791 3.476691 4.050763 14 H 3.388832 4.137590 4.013213 2.733966 2.889705 15 C 3.148818 4.065670 3.501901 2.726239 3.253695 16 C 2.419219 3.360981 2.703877 1.350054 2.095023 6 7 8 9 10 6 H 0.000000 7 H 1.810541 0.000000 8 C 4.014090 3.388847 0.000000 9 H 5.002804 4.137608 1.078719 0.000000 10 H 4.188791 4.013222 1.078263 1.787400 0.000000 11 C 3.476701 2.733980 1.434697 2.145518 2.139467 12 H 4.050776 2.889725 2.153553 2.444540 3.058317 13 H 2.648842 2.522945 3.399359 4.250391 3.765363 14 H 2.522944 3.053362 2.706187 3.742642 2.554923 15 C 2.532672 2.419058 2.419215 3.360980 2.703870 16 C 1.074693 1.072106 3.148827 4.065682 3.501905 11 12 13 14 15 11 C 0.000000 12 H 1.075775 0.000000 13 H 2.113521 2.430721 0.000000 14 H 2.112700 3.051487 1.810541 0.000000 15 C 1.350054 2.095025 1.074693 1.072105 0.000000 16 C 2.726249 3.253709 2.532669 2.419055 2.158384 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): 4.5850640 4.0260936 2.4665291 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 231.7174231027 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) = -231.628960890 A.U. after 11 cycles Convg = 0.3464D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-14 2.44D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029380203 0.004497371 -0.004764357 2 1 -0.000287737 -0.000272342 0.000261607 3 1 0.000354691 0.000151340 -0.000301016 4 6 -0.000109939 -0.006007162 -0.001167826 5 1 0.000314955 -0.000202378 0.000059918 6 1 0.000881567 -0.000032388 0.000123949 7 1 -0.000919753 0.000289828 -0.000777294 8 6 0.029379801 0.004501657 0.004764376 9 1 0.000287846 -0.000272344 -0.000261457 10 1 -0.000354806 0.000151393 0.000301034 11 6 0.000111343 -0.006007384 0.001167575 12 1 -0.000314803 -0.000202437 -0.000059907 13 1 -0.000881604 -0.000032530 -0.000123840 14 1 0.000919604 0.000289808 0.000777287 15 6 -0.029228548 0.001571233 -0.005329600 16 6 0.029227586 0.001576335 0.005329552 ------------------------------------------------------------------- Cartesian Forces: Max 0.029380203 RMS 0.008736155 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.94294 # 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 0.885167 1.220567 0.242533 2 1 0 1.296782 2.120291 -0.189577 3 1 0 0.848615 1.285422 1.319388 4 6 0 1.412306 -0.023415 -0.279763 5 1 0 1.811904 -0.008989 -1.278413 6 1 0 1.319551 -2.129333 -0.200011 7 1 0 0.782383 -1.267907 1.301204 8 6 0 -0.885352 1.220437 -0.242531 9 1 0 -1.297100 2.120101 0.189576 10 1 0 -0.848807 1.285296 -1.319386 11 6 0 -1.412305 -0.023624 0.279764 12 1 0 -1.811910 -0.009260 1.278412 13 1 0 -1.319228 -2.129528 0.200003 14 1 0 -0.782187 -1.268012 -1.301205 15 6 0 -1.068653 -1.196979 -0.271120 16 6 0 1.068836 -1.196824 0.271119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079652 0.000000 3 H 1.079425 1.781806 0.000000 4 C 1.448503 2.148710 2.141982 0.000000 5 H 2.164238 2.446375 3.058103 1.075727 0.000000 6 H 3.406811 4.249698 3.767082 2.109468 2.429243 7 H 2.706262 3.737235 2.554253 2.108322 3.049461 8 C 1.835763 2.360985 2.334621 2.613003 3.140021 9 H 2.360986 2.621447 2.564616 3.486520 4.043999 10 H 2.334620 2.564613 3.137574 2.811792 2.959094 11 C 2.613002 3.486518 2.811793 2.879497 3.581014 12 H 3.140023 4.044001 2.959100 3.581017 4.435018 13 H 4.010524 5.005621 4.196957 3.482408 4.060344 14 H 3.369900 4.127763 4.005877 2.721795 2.883569 15 C 3.150521 4.075072 3.516809 2.744538 3.274687 16 C 2.424527 3.356703 2.703500 1.341019 2.089055 6 7 8 9 10 6 H 0.000000 7 H 1.812250 0.000000 8 C 4.010531 3.369913 0.000000 9 H 5.005629 4.127780 1.079652 0.000000 10 H 4.196959 4.005885 1.079425 1.781806 0.000000 11 C 3.482417 2.721808 1.448503 2.148712 2.141981 12 H 4.060356 2.883586 2.164240 2.446379 3.058103 13 H 2.668926 2.524243 3.406809 4.249699 3.767076 14 H 2.524243 3.036513 2.706254 3.737228 2.554242 15 C 2.564734 2.429726 2.424524 3.356702 2.703494 16 C 1.074427 1.071533 3.150530 4.075082 3.516814 11 12 13 14 15 11 C 0.000000 12 H 1.075727 0.000000 13 H 2.109468 2.429247 0.000000 14 H 2.108321 3.049462 1.812249 0.000000 15 C 1.341019 2.089057 1.074427 1.071533 0.000000 16 C 2.744547 3.274698 2.564731 2.429724 2.205195 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): 4.5808303 4.0199592 2.4625238 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 231.6845883848 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) = -231.634827411 A.U. after 11 cycles Convg = 0.3006D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.77D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-14 2.51D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032038366 0.004346741 -0.005682655 2 1 -0.000572165 -0.000262065 0.000218989 3 1 0.000002010 0.000126531 -0.000400170 4 6 -0.000284074 -0.005136992 -0.001593050 5 1 0.000462532 -0.000111760 0.000088129 6 1 0.001563259 -0.000067197 0.000308546 7 1 -0.000771966 0.000256320 -0.000796166 8 6 0.032037956 0.004351453 0.005682699 9 1 0.000572258 -0.000262015 -0.000218874 10 1 -0.000002088 0.000126615 0.000400184 11 6 0.000285218 -0.005137133 0.001592826 12 1 -0.000462410 -0.000111839 -0.000088117 13 1 -0.001563271 -0.000067439 -0.000308451 14 1 0.000771833 0.000256302 0.000796158 15 6 -0.032423832 0.000843506 -0.006264430 16 6 0.032423104 0.000848971 0.006264381 ------------------------------------------------------------------- Cartesian Forces: Max 0.032423832 RMS 0.009579911 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25720 # 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 0.862435 1.223405 0.238304 2 1 0 1.291171 2.118849 -0.188210 3 1 0 0.847337 1.286344 1.316819 4 6 0 1.412023 -0.026762 -0.280925 5 1 0 1.816342 -0.009356 -1.277590 6 1 0 1.335428 -2.130071 -0.196733 7 1 0 0.776308 -1.266200 1.296568 8 6 0 -0.862620 1.223278 -0.238302 9 1 0 -1.291488 2.118659 0.188211 10 1 0 -0.847530 1.286218 -1.316817 11 6 0 -1.412021 -0.026971 0.280926 12 1 0 -1.816347 -0.009628 1.277589 13 1 0 -1.335105 -2.130269 0.196725 14 1 0 -0.776113 -1.266305 -1.296570 15 6 0 -1.092023 -1.196481 -0.275501 16 6 0 1.092206 -1.196322 0.275499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080532 0.000000 3 H 1.080455 1.776279 0.000000 4 C 1.461015 2.151011 2.143806 0.000000 5 H 2.174298 2.447817 3.057575 1.075694 0.000000 6 H 3.414496 4.249159 3.768416 2.106386 2.428366 7 H 2.706561 3.732051 2.553612 2.104477 3.047559 8 C 1.789683 2.333103 2.312213 2.595846 3.126714 9 H 2.333104 2.609946 2.557553 3.483087 4.041736 10 H 2.312212 2.557551 3.131870 2.811150 2.962476 11 C 2.595844 3.483085 2.811150 2.879392 3.584914 12 H 3.126716 4.041738 2.962480 3.584917 4.441325 13 H 4.009743 5.010041 4.206056 3.492793 4.074739 14 H 3.352511 4.118421 3.997675 2.712183 2.881164 15 C 3.152737 4.083950 3.530017 2.763787 3.297277 16 C 2.430897 3.353353 2.703320 1.334078 2.084550 6 7 8 9 10 6 H 0.000000 7 H 1.813515 0.000000 8 C 4.009750 3.352523 0.000000 9 H 5.010048 4.118435 1.080532 0.000000 10 H 4.206058 3.997683 1.080455 1.776279 0.000000 11 C 3.492802 2.712195 1.461015 2.151012 2.143805 12 H 4.074750 2.881179 2.174300 2.447821 3.057575 13 H 2.699363 2.532654 3.414494 4.249160 3.768411 14 H 2.532655 3.022313 2.706554 3.732046 2.553602 15 C 2.601983 2.442729 2.430893 3.353352 2.703315 16 C 1.074266 1.071100 3.152745 4.083959 3.530021 11 12 13 14 15 11 C 0.000000 12 H 1.075694 0.000000 13 H 2.106387 2.428370 0.000000 14 H 2.104476 3.047559 1.813514 0.000000 15 C 1.334077 2.084551 1.074266 1.071100 0.000000 16 C 2.763795 3.297288 2.601980 2.442727 2.252655 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): 4.5762232 4.0109522 2.4573130 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 231.6390385209 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) = -231.640979710 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 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.95D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-14 2.31D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 57.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031439802 0.003595069 -0.006008643 2 1 -0.000842275 -0.000224178 0.000150600 3 1 -0.000371711 0.000077264 -0.000466556 4 6 -0.000486823 -0.003719382 -0.001853350 5 1 0.000580513 0.000025764 0.000120432 6 1 0.002273353 -0.000071564 0.000508832 7 1 -0.000469593 0.000164785 -0.000741552 8 6 0.031439479 0.003599712 0.006008698 9 1 0.000842349 -0.000224081 -0.000150509 10 1 0.000371661 0.000077388 0.000466569 11 6 0.000487670 -0.003719455 0.001853150 12 1 -0.000580426 0.000025669 -0.000120420 13 1 -0.002273356 -0.000071912 -0.000508750 14 1 0.000469487 0.000164741 0.000741543 15 6 -0.033096026 0.000147352 -0.006695288 16 6 0.033095500 0.000152830 0.006695245 ------------------------------------------------------------------- Cartesian Forces: Max 0.033096026 RMS 0.009580594 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 = 1.57143 # 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 0.840534 1.225638 0.233970 2 1 0 1.283397 2.117605 -0.187342 3 1 0 0.843119 1.286783 1.313554 4 6 0 1.411608 -0.029068 -0.282249 5 1 0 1.821741 -0.008507 -1.276463 6 1 0 1.357540 -2.130571 -0.191682 7 1 0 0.773080 -1.265342 1.292225 8 6 0 -0.840719 1.225514 -0.233968 9 1 0 -1.283714 2.117416 0.187343 10 1 0 -0.843312 1.286658 -1.313553 11 6 0 -1.411606 -0.029277 0.282249 12 1 0 -1.821745 -0.008780 1.276462 13 1 0 -1.357217 -2.130772 0.191675 14 1 0 -0.772885 -1.265448 -1.292227 15 6 0 -1.115790 -1.196444 -0.280170 16 6 0 1.115972 -1.196282 0.280168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081313 0.000000 3 H 1.081318 1.771101 0.000000 4 C 1.472037 2.152592 2.145048 0.000000 5 H 2.183411 2.448745 3.056741 1.075683 0.000000 6 H 3.422369 4.248825 3.769439 2.104148 2.428042 7 H 2.707293 3.727449 2.553175 2.101204 3.045896 8 C 1.745158 2.304316 2.287769 2.578620 3.114208 9 H 2.304316 2.594311 2.545922 3.477452 4.038084 10 H 2.287769 2.545921 3.121817 2.807025 2.963332 11 C 2.578619 3.477450 2.807024 2.879096 3.589504 12 H 3.114210 4.038086 2.963335 3.589507 4.448866 13 H 4.012155 5.016493 4.216607 3.508298 4.094534 14 H 3.337350 4.110245 3.989416 2.705679 2.883094 15 C 3.155633 4.092388 3.541708 2.783974 3.321578 16 C 2.437969 3.350887 2.703321 1.328947 2.081350 6 7 8 9 10 6 H 0.000000 7 H 1.814441 0.000000 8 C 4.012161 3.337360 0.000000 9 H 5.016500 4.110257 1.081313 0.000000 10 H 4.216610 3.989424 1.081318 1.771101 0.000000 11 C 3.508306 2.705690 1.472037 2.152593 2.145047 12 H 4.094544 2.883108 2.183412 2.448748 3.056741 13 H 2.741690 2.549185 3.422367 4.248826 3.769435 14 H 2.549185 3.011544 2.707287 3.727444 2.553166 15 C 2.645332 2.458658 2.437966 3.350886 2.703317 16 C 1.074194 1.070796 3.155641 4.092396 3.541713 11 12 13 14 15 11 C 0.000000 12 H 1.075682 0.000000 13 H 2.104149 2.428045 0.000000 14 H 2.101203 3.045896 1.814440 0.000000 15 C 1.328947 2.081351 1.074194 1.070796 0.000000 16 C 2.783981 3.321587 2.645329 2.458656 2.301030 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): 4.5718947 3.9978950 2.4507059 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 231.5760379624 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) = -231.646987773 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 7.31D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.42D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028309112 0.002526131 -0.005710677 2 1 -0.001007366 -0.000174308 0.000088654 3 1 -0.000643609 0.000015299 -0.000472553 4 6 -0.000623508 -0.002294043 -0.001909653 5 1 0.000656694 0.000173920 0.000154674 6 1 0.002896910 -0.000032577 0.000682345 7 1 -0.000105523 0.000039444 -0.000640240 8 6 0.028308926 0.002530322 0.005710737 9 1 0.001007422 -0.000174181 -0.000088581 10 1 0.000643583 0.000015452 0.000472564 11 6 0.000624084 -0.002294071 0.001909476 12 1 -0.000656643 0.000173815 -0.000154663 13 1 -0.002896916 -0.000033019 -0.000682277 14 1 0.000105448 0.000039363 0.000640230 15 6 -0.032116221 -0.000258403 -0.006660129 16 6 0.032115830 -0.000253145 0.006660094 ------------------------------------------------------------------- Cartesian Forces: Max 0.032116221 RMS 0.008983833 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88564 # 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 0.820115 1.227171 0.229767 2 1 0 1.274096 2.116567 -0.186809 3 1 0 0.836718 1.286634 1.310007 4 6 0 1.411121 -0.030474 -0.283661 5 1 0 1.828082 -0.006315 -1.274960 6 1 0 1.386478 -2.130546 -0.184874 7 1 0 0.773061 -1.265575 1.288308 8 6 0 -0.820300 1.227050 -0.229765 9 1 0 -1.274413 2.116379 0.186811 10 1 0 -0.836912 1.286511 -1.310006 11 6 0 -1.411119 -0.030683 0.283662 12 1 0 -1.828085 -0.006588 1.274960 13 1 0 -1.386156 -2.130751 0.184867 14 1 0 -0.772867 -1.265681 -1.288310 15 6 0 -1.140212 -1.196642 -0.285068 16 6 0 1.140394 -1.196476 0.285066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081971 0.000000 3 H 1.082003 1.766507 0.000000 4 C 1.481407 2.153588 2.145808 0.000000 5 H 2.191275 2.449000 3.055581 1.075692 0.000000 6 H 3.430299 4.248600 3.770149 2.102539 2.428098 7 H 2.708598 3.723693 2.553095 2.098496 3.044528 8 C 1.703563 2.275869 2.262777 2.561935 3.102828 9 H 2.275869 2.575750 2.531190 3.470218 4.033370 10 H 2.262777 2.531189 3.108940 2.800265 2.962232 11 C 2.561933 3.470217 2.800264 2.878697 3.594762 12 H 3.102830 4.033372 2.962234 3.594764 4.457538 13 H 4.018120 5.025415 4.229141 3.529227 4.120151 14 H 3.325125 4.104018 3.982001 2.702751 2.889830 15 C 3.159557 4.100719 3.552348 2.805219 3.347765 16 C 2.445342 3.349149 2.703434 1.325257 2.079202 6 7 8 9 10 6 H 0.000000 7 H 1.815137 0.000000 8 C 4.018126 3.325135 0.000000 9 H 5.025422 4.104030 1.081971 0.000000 10 H 4.229144 3.982008 1.082003 1.766507 0.000000 11 C 3.529235 2.702761 1.481407 2.153589 2.145807 12 H 4.120161 2.889842 2.191276 2.449002 3.055581 13 H 2.797179 2.574554 3.430298 4.248601 3.770145 14 H 2.574555 3.004805 2.708593 3.723689 2.553087 15 C 2.695622 2.478079 2.445339 3.349148 2.703430 16 C 1.074192 1.070609 3.159564 4.100726 3.552353 11 12 13 14 15 11 C 0.000000 12 H 1.075692 0.000000 13 H 2.102539 2.428100 0.000000 14 H 2.098495 3.044528 1.815136 0.000000 15 C 1.325257 2.079203 1.074192 1.070609 0.000000 16 C 2.805225 3.347774 2.695619 2.478077 2.350790 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): 4.5685595 3.9790421 2.4423200 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 231.4841426496 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) = -231.652562740 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-14 2.76D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023399966 0.001386696 -0.004847610 2 1 -0.001017524 -0.000129314 0.000055408 3 1 -0.000754773 -0.000051976 -0.000416428 4 6 -0.000577928 -0.001137616 -0.001781467 5 1 0.000689174 0.000302953 0.000185333 6 1 0.003349350 0.000054001 0.000801762 7 1 0.000250863 -0.000092702 -0.000518727 8 6 0.023399929 0.001390167 0.004847669 9 1 0.001017566 -0.000129181 -0.000055351 10 1 0.000754768 -0.000051817 0.000416438 11 6 0.000578289 -0.001137634 0.001781309 12 1 -0.000689156 0.000302844 -0.000185324 13 1 -0.003349371 0.000053489 -0.000801706 14 1 -0.000250905 -0.000092821 0.000518718 15 6 -0.030156233 -0.000335995 -0.006251952 16 6 0.030155915 -0.000331094 0.006251927 ------------------------------------------------------------------- Cartesian Forces: Max 0.030156233 RMS 0.008012958 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19980 # 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 0.802010 1.227936 0.226012 2 1 0 1.264306 2.115667 -0.186319 3 1 0 0.829184 1.285746 1.306644 4 6 0 1.410735 -0.031132 -0.285084 5 1 0 1.835344 -0.002733 -1.273043 6 1 0 1.422586 -2.129605 -0.176445 7 1 0 0.776598 -1.267082 1.284914 8 6 0 -0.802195 1.227817 -0.226010 9 1 0 -1.264622 2.115481 0.186321 10 1 0 -0.829377 1.285625 -1.306642 11 6 0 -1.410733 -0.031341 0.285085 12 1 0 -1.835347 -0.003007 1.273043 13 1 0 -1.422263 -2.129816 0.176439 14 1 0 -0.776404 -1.267190 -1.284915 15 6 0 -1.165596 -1.196855 -0.290131 16 6 0 1.165778 -1.196684 0.290129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082498 0.000000 3 H 1.082518 1.762679 0.000000 4 C 1.488965 2.154053 2.146152 0.000000 5 H 2.197610 2.448402 3.054066 1.075714 0.000000 6 H 3.438046 4.248233 3.770451 2.101316 2.428267 7 H 2.710541 3.720938 2.553463 2.096330 3.043463 8 C 1.666673 2.249507 2.239147 2.546665 3.093080 9 H 2.249507 2.556235 2.515473 3.462327 4.028196 10 H 2.239147 2.515473 3.095172 2.792048 2.960022 11 C 2.546664 3.462325 2.792047 2.878502 3.600777 12 H 3.093081 4.028197 2.960024 3.600778 4.467273 13 H 4.027945 5.037199 4.244107 3.555750 4.151805 14 H 3.316616 4.100626 3.976377 2.703901 2.901761 15 C 3.165041 4.109502 3.562604 2.827794 3.376046 16 C 2.452595 3.347892 2.703527 1.322644 2.077822 6 7 8 9 10 6 H 0.000000 7 H 1.815713 0.000000 8 C 4.027951 3.316625 0.000000 9 H 5.037205 4.100636 1.082498 0.000000 10 H 4.244110 3.976384 1.082518 1.762679 0.000000 11 C 3.555757 2.703910 1.488965 2.154053 2.146152 12 H 4.151814 2.901772 2.197611 2.448404 3.054066 13 H 2.866651 2.609217 3.438045 4.248234 3.770448 14 H 2.609218 3.002638 2.710536 3.720934 2.553457 15 C 2.753476 2.501562 2.452592 3.347892 2.703524 16 C 1.074235 1.070521 3.165048 4.109508 3.562609 11 12 13 14 15 11 C 0.000000 12 H 1.075714 0.000000 13 H 2.101317 2.428269 0.000000 14 H 2.096329 3.043463 1.815713 0.000000 15 C 1.322644 2.077823 1.074235 1.070521 0.000000 16 C 2.827801 3.376054 2.753474 2.501561 2.402500 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): 4.5669038 3.9521553 2.4315678 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 231.3425289742 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) = -231.657539307 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-14 2.83D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017571869 0.000364720 -0.003592968 2 1 -0.000876828 -0.000098738 0.000058680 3 1 -0.000710356 -0.000118926 -0.000314515 4 6 -0.000253668 -0.000336731 -0.001518010 5 1 0.000682693 0.000393261 0.000205013 6 1 0.003578171 0.000179669 0.000854855 7 1 0.000557786 -0.000207682 -0.000395568 8 6 0.017571967 0.000367329 0.003593025 9 1 0.000876859 -0.000098623 -0.000058636 10 1 0.000710370 -0.000118783 0.000314523 11 6 0.000253878 -0.000336787 0.001517871 12 1 -0.000682700 0.000393154 -0.000205005 13 1 -0.003578213 0.000179123 -0.000854809 14 1 -0.000557801 -0.000207834 0.000395559 15 6 -0.027672025 -0.000178813 -0.005581065 16 6 0.027671737 -0.000174341 0.005581049 ------------------------------------------------------------------- Cartesian Forces: Max 0.027672025 RMS 0.006884009 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 = 2.51386 # 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 0.787127 1.227903 0.223055 2 1 0 1.255314 2.114792 -0.185478 3 1 0 0.821688 1.283943 1.303932 4 6 0 1.410773 -0.031197 -0.286428 5 1 0 1.843460 0.002161 -1.270749 6 1 0 1.465548 -2.127331 -0.166732 7 1 0 0.784005 -1.269938 1.282131 8 6 0 -0.787312 1.227787 -0.223053 9 1 0 -1.255630 2.114606 0.185481 10 1 0 -0.821881 1.283823 -1.303930 11 6 0 -1.410770 -0.031406 0.286428 12 1 0 -1.843464 0.001885 1.270749 13 1 0 -1.465226 -2.127549 0.166727 14 1 0 -0.783811 -1.270048 -1.282133 15 6 0 -1.192128 -1.196898 -0.295254 16 6 0 1.192309 -1.196723 0.295252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082899 0.000000 3 H 1.082880 1.759740 0.000000 4 C 1.494604 2.153979 2.146126 0.000000 5 H 2.202211 2.446822 3.052207 1.075741 0.000000 6 H 3.445256 4.247370 3.770172 2.100264 2.428252 7 H 2.713091 3.719194 2.554252 2.094683 3.042676 8 C 1.636419 2.227220 2.218945 2.533897 3.085577 9 H 2.227220 2.538199 2.501237 3.454978 4.023355 10 H 2.218945 2.501237 3.082574 2.783762 2.957668 11 C 2.533895 3.454977 2.783761 2.879109 3.607761 12 H 3.085577 4.023356 2.957669 3.607762 4.478015 13 H 4.041698 5.052014 4.261630 3.587675 4.189201 14 H 3.312581 4.100954 3.973440 2.709683 2.919109 15 C 3.172657 4.119382 3.573152 2.852022 3.406483 16 C 2.459308 3.346819 2.703423 1.320806 2.076940 6 7 8 9 10 6 H 0.000000 7 H 1.816268 0.000000 8 C 4.041704 3.312589 0.000000 9 H 5.052019 4.100962 1.082899 0.000000 10 H 4.261634 3.973447 1.082880 1.759740 0.000000 11 C 3.587682 2.709690 1.494603 2.153979 2.146126 12 H 4.189209 2.919119 2.202212 2.446823 3.052207 13 H 2.949683 2.653048 3.445254 4.247371 3.770170 14 H 2.653049 3.005578 2.713087 3.719191 2.554247 15 C 2.818770 2.529542 2.459306 3.346819 2.703421 16 C 1.074300 1.070516 3.172663 4.119388 3.573157 11 12 13 14 15 11 C 0.000000 12 H 1.075741 0.000000 13 H 2.100264 2.428254 0.000000 14 H 2.094682 3.042676 1.816268 0.000000 15 C 1.320806 2.076940 1.074300 1.070516 0.000000 16 C 2.852028 3.406490 2.818768 2.529540 2.456469 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): 4.5674924 3.9151113 2.4178177 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 231.1242330622 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) = -231.661871405 A.U. after 11 cycles Convg = 0.1848D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-14 2.66D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011867719 -0.000416617 -0.002233018 2 1 -0.000643347 -0.000082708 0.000091912 3 1 -0.000566233 -0.000179011 -0.000195615 4 6 0.000371235 0.000130149 -0.001180098 5 1 0.000646896 0.000436529 0.000207545 6 1 0.003566155 0.000321065 0.000841916 7 1 0.000793267 -0.000287399 -0.000281746 8 6 0.011867918 -0.000414857 0.002233070 9 1 0.000643371 -0.000082625 -0.000091878 10 1 0.000566262 -0.000178897 0.000195621 11 6 -0.000371122 0.000130007 0.001179979 12 1 -0.000646922 0.000436428 -0.000207539 13 1 -0.003566222 0.000320521 -0.000841880 14 1 -0.000793260 -0.000287574 0.000281740 15 6 -0.024972693 0.000075489 -0.004758990 16 6 0.024972413 0.000079502 0.004758980 ------------------------------------------------------------------- Cartesian Forces: Max 0.024972693 RMS 0.005808137 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 2.82780 # 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 0.776016 1.227118 0.221142 2 1 0 1.248212 2.113844 -0.183896 3 1 0 0.815194 1.281100 1.302208 4 6 0 1.411671 -0.030826 -0.287595 5 1 0 1.852262 0.008107 -1.268225 6 1 0 1.513860 -2.123457 -0.156346 7 1 0 0.795387 -1.274006 1.280042 8 6 0 -0.776201 1.227004 -0.221140 9 1 0 -1.248528 2.113659 0.183899 10 1 0 -0.815386 1.280981 -1.302206 11 6 0 -1.411668 -0.031036 0.287595 12 1 0 -1.852266 0.007830 1.268224 13 1 0 -1.513539 -2.123682 0.156341 14 1 0 -0.795193 -1.274118 -1.280044 15 6 0 -1.219666 -1.196650 -0.300268 16 6 0 1.219848 -1.196471 0.300266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083193 0.000000 3 H 1.083122 1.757690 0.000000 4 C 1.498431 2.153389 2.145788 0.000000 5 H 2.205109 2.444335 3.050106 1.075766 0.000000 6 H 3.451560 4.245709 3.769154 2.099231 2.427829 7 H 2.716113 3.718292 2.555279 2.093510 3.042115 8 C 1.613999 2.210457 2.203645 2.524547 3.080733 9 H 2.210458 2.523685 2.490526 3.449316 4.019567 10 H 2.203646 2.490526 3.072746 2.776699 2.955962 11 C 2.524545 3.449315 2.776698 2.881333 3.615985 12 H 3.080733 4.019567 2.955963 3.615986 4.489667 13 H 4.058833 5.069483 4.281185 3.624083 4.231138 14 H 3.313373 4.105525 3.973727 2.720474 2.941642 15 C 3.182652 4.130780 3.584387 2.878062 3.438768 16 C 2.465164 3.345654 2.702959 1.319509 2.076324 6 7 8 9 10 6 H 0.000000 7 H 1.816861 0.000000 8 C 4.058838 3.313380 0.000000 9 H 5.069488 4.105532 1.083193 0.000000 10 H 4.281189 3.973733 1.083122 1.757690 0.000000 11 C 3.624089 2.720481 1.498430 2.153389 2.145788 12 H 4.231146 2.941651 2.205110 2.444336 3.050106 13 H 3.043505 2.704772 3.451558 4.245710 3.769152 14 H 2.704773 3.013964 2.716109 3.718290 2.555275 15 C 2.889957 2.561992 2.465162 3.345654 2.702957 16 C 1.074356 1.070579 3.182657 4.130785 3.584392 11 12 13 14 15 11 C 0.000000 12 H 1.075766 0.000000 13 H 2.099231 2.427830 0.000000 14 H 2.093510 3.042115 1.816860 0.000000 15 C 1.319509 2.076324 1.074356 1.070579 0.000000 16 C 2.878067 3.438774 2.889955 2.561991 2.512344 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): 4.5706266 3.8671966 2.4007825 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 230.8096847936 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) = -231.665613903 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.28D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007281145 -0.000919779 -0.001073334 2 1 -0.000406330 -0.000074909 0.000138344 3 1 -0.000401537 -0.000225087 -0.000091235 4 6 0.001192621 0.000349953 -0.000831541 5 1 0.000594965 0.000437576 0.000191901 6 1 0.003344920 0.000442089 0.000773446 7 1 0.000948445 -0.000323459 -0.000184520 8 6 0.007281405 -0.000918704 0.001073381 9 1 0.000406350 -0.000074859 -0.000138319 10 1 0.000401575 -0.000225005 0.000091240 11 6 -0.001192563 0.000349694 0.000831442 12 1 -0.000595002 0.000437483 -0.000191897 13 1 -0.003345007 0.000441580 -0.000773419 14 1 -0.000948426 -0.000323647 0.000184516 15 6 -0.022283382 0.000311756 -0.003898455 16 6 0.022283108 0.000315318 0.003898450 ------------------------------------------------------------------- Cartesian Forces: Max 0.022283382 RMS 0.004929089 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14174 # 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 0.768396 1.225696 0.220275 2 1 0 1.243304 2.112804 -0.181330 3 1 0 0.810030 1.277228 1.301531 4 6 0 1.413815 -0.030165 -0.288510 5 1 0 1.861521 0.014738 -1.265682 6 1 0 1.565044 -2.118032 -0.146044 7 1 0 0.810449 -1.278925 1.278664 8 6 0 -0.768580 1.225583 -0.220273 9 1 0 -1.243620 2.112620 0.181333 10 1 0 -0.810222 1.277110 -1.301529 11 6 0 -1.413812 -0.030375 0.288510 12 1 0 -1.861526 0.014459 1.265682 13 1 0 -1.564724 -2.118264 0.146040 14 1 0 -0.810255 -1.279040 -1.278666 15 6 0 -1.247808 -1.196079 -0.304984 16 6 0 1.247989 -1.195895 0.304982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083413 0.000000 3 H 1.083283 1.756356 0.000000 4 C 1.500871 2.152411 2.145241 0.000000 5 H 2.206674 2.441289 3.047966 1.075789 0.000000 6 H 3.456783 4.243198 3.767400 2.098179 2.426972 7 H 2.719390 3.717898 2.556255 2.092723 3.041712 8 C 1.598867 2.199172 2.193300 2.518811 3.078386 9 H 2.199172 2.513228 2.483989 3.445901 4.017071 10 H 2.193300 2.483989 3.066127 2.771555 2.955179 11 C 2.518809 3.445900 2.771553 2.885901 3.625652 12 H 3.078386 4.017071 2.955179 3.625653 4.502097 13 H 4.078116 5.088627 4.301626 3.663426 4.275723 14 H 3.318533 4.114104 3.977090 2.736163 2.968571 15 C 3.194678 4.143626 3.596225 2.905833 3.472311 16 C 2.470079 3.344250 2.702083 1.318582 2.075822 6 7 8 9 10 6 H 0.000000 7 H 1.817501 0.000000 8 C 4.078121 3.318540 0.000000 9 H 5.088632 4.114111 1.083413 0.000000 10 H 4.301630 3.977095 1.083283 1.756356 0.000000 11 C 3.663431 2.736169 1.500871 2.152412 2.145241 12 H 4.275730 2.968579 2.206675 2.441290 3.047966 13 H 3.143367 2.762024 3.456782 4.243198 3.767399 14 H 2.762025 3.027643 2.719387 3.717897 2.556252 15 C 2.964354 2.598313 2.470077 3.344250 2.702082 16 C 1.074376 1.070698 3.194683 4.143630 3.596229 11 12 13 14 15 11 C 0.000000 12 H 1.075789 0.000000 13 H 2.098179 2.426973 0.000000 14 H 2.092722 3.041713 1.817500 0.000000 15 C 1.318582 2.075823 1.074376 1.070698 0.000000 16 C 2.905838 3.472317 2.964352 2.598311 2.569253 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): 4.5762668 3.8099438 2.3808116 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 230.4015477312 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) = -231.668866693 A.U. after 10 cycles Convg = 0.9559D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.07D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004243335 -0.001199508 -0.000270419 2 1 -0.000234229 -0.000068453 0.000181148 3 1 -0.000275862 -0.000253647 -0.000018952 4 6 0.002007923 0.000436011 -0.000524577 5 1 0.000538749 0.000412647 0.000164228 6 1 0.002993726 0.000511896 0.000668112 7 1 0.001027288 -0.000320947 -0.000109327 8 6 0.004243624 -0.001198891 0.000270460 9 1 0.000234246 -0.000068427 -0.000181130 10 1 0.000275907 -0.000253590 0.000018956 11 6 -0.002007897 0.000435637 0.000524498 12 1 -0.000538791 0.000412564 -0.000164226 13 1 -0.002993825 0.000511443 -0.000668092 14 1 -0.001027262 -0.000321138 0.000109325 15 6 -0.019752824 0.000480632 -0.003097168 16 6 0.019752562 0.000483773 0.003097165 ------------------------------------------------------------------- Cartesian Forces: Max 0.019752824 RMS 0.004260139 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.45580 # 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 0.763315 1.223751 0.220263 2 1 0 1.240063 2.111721 -0.177720 3 1 0 0.805869 1.272433 1.301731 4 6 0 1.417373 -0.029299 -0.289150 5 1 0 1.871046 0.021774 -1.263292 6 1 0 1.616780 -2.111371 -0.136445 7 1 0 0.828617 -1.284266 1.277925 8 6 0 -0.763499 1.223639 -0.220261 9 1 0 -1.240379 2.111537 0.177723 10 1 0 -0.806060 1.272316 -1.301729 11 6 0 -1.417370 -0.029510 0.289150 12 1 0 -1.871051 0.021493 1.263291 13 1 0 -1.616462 -2.111611 0.136440 14 1 0 -0.828422 -1.284385 -1.277927 15 6 0 -1.276186 -1.195209 -0.309268 16 6 0 1.276366 -1.195021 0.309266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.083400 1.755479 0.000000 4 C 1.502474 2.151237 2.144609 0.000000 5 H 2.207431 2.438131 3.045997 1.075816 0.000000 6 H 3.461023 4.240061 3.765110 2.097166 2.425848 7 H 2.722695 3.717650 2.556911 2.092200 3.041412 8 C 1.589095 2.191977 2.186723 2.516109 3.077860 9 H 2.191977 2.505780 2.480850 3.444531 4.015544 10 H 2.186723 2.480850 3.062078 2.768243 2.955034 11 C 2.516107 3.444530 2.768242 2.893129 3.636809 12 H 3.077860 4.015545 2.955034 3.636810 4.515187 13 H 4.098172 5.108323 4.321729 3.704228 4.321260 14 H 3.327003 4.125848 3.982821 2.756178 2.998898 15 C 3.208012 4.157476 3.608258 2.935134 3.506605 16 C 2.474188 3.342606 2.700867 1.317912 2.075373 6 7 8 9 10 6 H 0.000000 7 H 1.818171 0.000000 8 C 4.098176 3.327008 0.000000 9 H 5.108327 4.125854 1.083590 0.000000 10 H 4.321733 3.982826 1.083400 1.755479 0.000000 11 C 3.704233 2.756183 1.502474 2.151238 2.144609 12 H 4.321266 2.998905 2.207431 2.438132 3.045997 13 H 3.244738 2.822392 3.461022 4.240062 3.765109 14 H 2.822393 3.046007 2.722693 3.717648 2.556909 15 C 3.039486 2.637671 2.474186 3.342606 2.700866 16 C 1.074354 1.070862 3.208016 4.157479 3.608262 11 12 13 14 15 11 C 0.000000 12 H 1.075816 0.000000 13 H 2.097166 2.425849 0.000000 14 H 2.092200 3.041412 1.818171 0.000000 15 C 1.317912 2.075373 1.074354 1.070862 0.000000 16 C 2.935138 3.506609 3.039484 2.637670 2.626425 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): 4.5841961 3.7462121 2.3586819 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 229.9221133713 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) = -231.671717943 A.U. after 10 cycles Convg = 0.8826D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-14 1.92D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002513462 -0.001347888 0.000215357 2 1 -0.000139780 -0.000060747 0.000212930 3 1 -0.000204253 -0.000267545 0.000023720 4 6 0.002638158 0.000473971 -0.000283744 5 1 0.000483439 0.000379262 0.000133732 6 1 0.002600306 0.000527167 0.000548303 7 1 0.001045119 -0.000294495 -0.000057273 8 6 0.002513760 -0.001347534 -0.000215322 9 1 0.000139794 -0.000060733 -0.000212916 10 1 0.000204300 -0.000267505 -0.000023717 11 6 -0.002638156 0.000473509 0.000283683 12 1 -0.000483483 0.000379188 -0.000133732 13 1 -0.002600406 0.000526775 -0.000548290 14 1 -0.001045092 -0.000294682 0.000057273 15 6 -0.017445139 0.000589250 -0.002407828 16 6 0.017444893 0.000592008 0.002407826 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445139 RMS 0.003736203 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.76999 # 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 0.759780 1.221345 0.220906 2 1 0 1.237705 2.110655 -0.173075 3 1 0 0.802128 1.266800 1.302616 4 6 0 1.422279 -0.028255 -0.289529 5 1 0 1.880693 0.029113 -1.261136 6 1 0 1.667638 -2.103834 -0.127904 7 1 0 0.849292 -1.289709 1.277699 8 6 0 -0.759963 1.221233 -0.220904 9 1 0 -1.238020 2.110471 0.173079 10 1 0 -0.802318 1.266684 -1.302614 11 6 0 -1.422276 -0.028467 0.289529 12 1 0 -1.880700 0.028831 1.261135 13 1 0 -1.667321 -2.104082 0.127900 14 1 0 -0.849097 -1.289831 -1.277701 15 6 0 -1.304597 -1.194078 -0.313068 16 6 0 1.304777 -1.193885 0.313066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083746 0.000000 3 H 1.083493 1.754845 0.000000 4 C 1.503645 2.150015 2.143988 0.000000 5 H 2.207784 2.435185 3.044338 1.075850 0.000000 6 H 3.464489 4.236602 3.762535 2.096271 2.424679 7 H 2.725842 3.717268 2.557066 2.091838 3.041178 8 C 1.582661 2.187244 2.182503 2.515574 3.078360 9 H 2.187244 2.499807 2.479886 3.444611 4.014398 10 H 2.182503 2.479887 3.059651 2.766232 2.954971 11 C 2.515573 3.444610 2.766231 2.902895 3.649313 12 H 3.078360 4.014398 2.954971 3.649313 4.528789 13 H 4.118001 5.127745 4.340620 3.745522 4.366732 14 H 3.337710 4.139836 3.990105 2.779785 3.031772 15 C 3.221963 4.171829 3.620034 2.965729 3.541342 16 C 2.477670 3.340781 2.699415 1.317430 2.074974 6 7 8 9 10 6 H 0.000000 7 H 1.818849 0.000000 8 C 4.118005 3.337715 0.000000 9 H 5.127749 4.139841 1.083746 0.000000 10 H 4.340624 3.990110 1.083493 1.754845 0.000000 11 C 3.745526 2.779790 1.503645 2.150016 2.143988 12 H 4.366737 3.031778 2.207784 2.435186 3.044338 13 H 3.344755 2.884196 3.464489 4.236603 3.762534 14 H 2.884197 3.068321 2.725840 3.717267 2.557064 15 C 3.113860 2.679352 2.477669 3.340781 2.699414 16 C 1.074304 1.071058 3.221967 4.171832 3.620038 11 12 13 14 15 11 C 0.000000 12 H 1.075850 0.000000 13 H 2.096271 2.424680 0.000000 14 H 2.091837 3.041178 1.818848 0.000000 15 C 1.317430 2.074974 1.074304 1.071058 0.000000 16 C 2.965733 3.541347 3.113858 2.679351 2.683446 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): 4.5942446 3.6787447 2.3352051 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 229.3987371512 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) = -231.674228632 A.U. after 10 cycles Convg = 0.8191D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.92D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001604386 -0.001429064 0.000503760 2 1 -0.000098637 -0.000053006 0.000235298 3 1 -0.000172602 -0.000272955 0.000047893 4 6 0.003009338 0.000500526 -0.000108222 5 1 0.000428667 0.000347191 0.000106362 6 1 0.002223376 0.000506290 0.000432224 7 1 0.001021354 -0.000258600 -0.000024368 8 6 0.001604685 -0.001428851 -0.000503731 9 1 0.000098649 -0.000052997 -0.000235289 10 1 0.000172650 -0.000272923 -0.000047891 11 6 -0.003009355 0.000500016 0.000108177 12 1 -0.000428711 0.000347125 -0.000106363 13 1 -0.002223472 0.000505957 -0.000432217 14 1 -0.001021328 -0.000258776 0.000024368 15 6 -0.015368576 0.000658825 -0.001838872 16 6 0.015368348 0.000661242 0.001838870 ------------------------------------------------------------------- Cartesian Forces: Max 0.015368576 RMS 0.003298879 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08427 # 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 0.757091 1.218494 0.222094 2 1 0 1.235646 2.109634 -0.167362 3 1 0 0.798306 1.260338 1.304073 4 6 0 1.428323 -0.027025 -0.289678 5 1 0 1.890304 0.036765 -1.259239 6 1 0 1.716978 -2.095686 -0.120582 7 1 0 0.871995 -1.295076 1.277865 8 6 0 -0.757274 1.218383 -0.222092 9 1 0 -1.235960 2.109450 0.167366 10 1 0 -0.798495 1.260223 -1.304071 11 6 0 -1.428320 -0.027238 0.289678 12 1 0 -1.890312 0.036482 1.259238 13 1 0 -1.716662 -2.095942 0.120578 14 1 0 -0.871799 -1.295202 -1.277867 15 6 0 -1.332949 -1.192707 -0.316374 16 6 0 1.333128 -1.192510 0.316372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083891 0.000000 3 H 1.083572 1.754334 0.000000 4 C 1.504587 2.148813 2.143425 0.000000 5 H 2.207941 2.432603 3.043051 1.075892 0.000000 6 H 3.467362 4.233034 3.759853 2.095536 2.423619 7 H 2.728717 3.716581 2.556611 2.091566 3.040995 8 C 1.578164 2.183816 2.179626 2.516435 3.079215 9 H 2.183816 2.494169 2.480189 3.445551 4.013073 10 H 2.179626 2.480189 3.058136 2.764909 2.954404 11 C 2.516434 3.445550 2.764908 2.914801 3.662855 12 H 3.079215 4.013073 2.954404 3.662856 4.542663 13 H 4.137058 5.146445 4.357791 3.786774 4.411637 14 H 3.349901 4.155413 3.998307 2.806306 3.066546 15 C 3.236063 4.186327 3.631188 2.997357 3.576305 16 C 2.480655 3.338810 2.697787 1.317085 2.074635 6 7 8 9 10 6 H 0.000000 7 H 1.819512 0.000000 8 C 4.137061 3.349905 0.000000 9 H 5.146448 4.155417 1.083891 0.000000 10 H 4.357795 3.998311 1.083572 1.754334 0.000000 11 C 3.786778 2.806310 1.504587 2.148813 2.143425 12 H 4.411641 3.066551 2.207941 2.432603 3.043051 13 H 3.442098 2.946498 3.467361 4.233035 3.759853 14 H 2.946498 3.093960 2.728715 3.716580 2.556610 15 C 3.186810 2.722840 2.480654 3.338810 2.697786 16 C 1.074242 1.071276 3.236067 4.186330 3.631192 11 12 13 14 15 11 C 0.000000 12 H 1.075892 0.000000 13 H 2.095536 2.423620 0.000000 14 H 2.091566 3.040995 1.819512 0.000000 15 C 1.317085 2.074635 1.074242 1.071276 0.000000 16 C 2.997360 3.576309 3.186808 2.722839 2.740134 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): 4.6063309 3.6095867 2.3110364 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 228.8542477842 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) = -231.676442214 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.93D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128847 -0.001467651 0.000692269 2 1 -0.000083088 -0.000046876 0.000252607 3 1 -0.000162743 -0.000274853 0.000062516 4 6 0.003136472 0.000521306 0.000014534 5 1 0.000372734 0.000318660 0.000083536 6 1 0.001888400 0.000468827 0.000329390 7 1 0.000973135 -0.000222296 -0.000004701 8 6 0.001129140 -0.001467511 -0.000692245 9 1 0.000083098 -0.000046868 -0.000252601 10 1 0.000162791 -0.000274826 -0.000062515 11 6 -0.003136505 0.000520785 -0.000014566 12 1 -0.000372777 0.000318603 -0.000083538 13 1 -0.001888487 0.000468546 -0.000329385 14 1 -0.000973111 -0.000222460 0.000004702 15 6 -0.013511375 0.000702250 -0.001378078 16 6 0.013511164 0.000704363 0.001378076 ------------------------------------------------------------------- Cartesian Forces: Max 0.013511375 RMS 0.002917491 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39858 # 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 0.754840 1.215213 0.223804 2 1 0 1.233598 2.108656 -0.160474 3 1 0 0.794057 1.252985 1.306080 4 6 0 1.435239 -0.025598 -0.289628 5 1 0 1.899665 0.044764 -1.257616 6 1 0 1.764612 -2.087082 -0.114540 7 1 0 0.896397 -1.300303 1.278338 8 6 0 -0.755022 1.215102 -0.223802 9 1 0 -1.233912 2.108473 0.160478 10 1 0 -0.794245 1.252871 -1.306078 11 6 0 -1.435236 -0.025812 0.289628 12 1 0 -1.899673 0.044479 1.257615 13 1 0 -1.764299 -2.087345 0.114536 14 1 0 -0.896201 -1.300433 -1.278339 15 6 0 -1.361194 -1.191109 -0.319198 16 6 0 1.361373 -1.190908 0.319196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083645 1.753895 0.000000 4 C 1.505380 2.147646 2.142936 0.000000 5 H 2.207981 2.430436 3.042155 1.075938 0.000000 6 H 3.469765 4.229457 3.757152 2.094960 2.422732 7 H 2.731282 3.715493 2.555489 2.091348 3.040857 8 C 1.574813 2.181068 2.177526 2.518117 3.079906 9 H 2.181068 2.488296 2.481314 3.446915 4.011133 10 H 2.177526 2.481315 3.057134 2.763738 2.952798 11 C 2.518116 3.446914 2.763737 2.928337 3.677024 12 H 3.079907 4.011134 2.952798 3.677025 4.556463 13 H 4.155104 5.164247 4.372959 3.827687 4.455706 14 H 3.363160 4.172236 4.007011 2.835201 3.102716 15 C 3.250052 4.200785 3.641460 3.029740 3.611262 16 C 2.483224 3.336695 2.695998 1.316840 2.074362 6 7 8 9 10 6 H 0.000000 7 H 1.820145 0.000000 8 C 4.155107 3.363163 0.000000 9 H 5.164249 4.172239 1.084029 0.000000 10 H 4.372962 4.007015 1.083645 1.753895 0.000000 11 C 3.827690 2.835205 1.505380 2.147646 2.142936 12 H 4.455710 3.102721 2.207981 2.430436 3.042155 13 H 3.536338 3.008849 3.469765 4.229458 3.757152 14 H 3.008849 3.122500 2.731281 3.715492 2.555489 15 C 3.258116 2.767808 2.483223 3.336695 2.695998 16 C 1.074177 1.071505 3.250055 4.200787 3.641463 11 12 13 14 15 11 C 0.000000 12 H 1.075938 0.000000 13 H 2.094960 2.422732 0.000000 14 H 2.091348 3.040857 1.820145 0.000000 15 C 1.316840 2.074362 1.074177 1.071505 0.000000 16 C 3.029743 3.611265 3.258115 2.767807 2.796412 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): 4.6203860 3.5401309 2.2866523 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 228.3046834393 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) = -231.678393526 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.85D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867064 -0.001469413 0.000832633 2 1 -0.000076393 -0.000042884 0.000267664 3 1 -0.000162732 -0.000275412 0.000072039 4 6 0.003074546 0.000532361 0.000099155 5 1 0.000315040 0.000292683 0.000064518 6 1 0.001600267 0.000426573 0.000242314 7 1 0.000913002 -0.000189466 0.000006777 8 6 0.000867345 -0.001469312 -0.000832614 9 1 0.000076401 -0.000042876 -0.000267661 10 1 0.000162780 -0.000275387 -0.000072037 11 6 -0.003074591 0.000531857 -0.000099177 12 1 -0.000315082 0.000292635 -0.000064520 13 1 -0.001600345 0.000426336 -0.000242312 14 1 -0.000912981 -0.000189617 -0.000006776 15 6 -0.011857727 0.000725040 -0.001008688 16 6 0.011857533 0.000726884 0.001008686 ------------------------------------------------------------------- Cartesian Forces: Max 0.011857727 RMS 0.002578316 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.71290 # 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 0.752799 1.211522 0.226063 2 1 0 1.231474 2.107711 -0.152257 3 1 0 0.789145 1.244652 1.308658 4 6 0 1.442756 -0.023971 -0.289401 5 1 0 1.908507 0.053124 -1.256294 6 1 0 1.810547 -2.078110 -0.109808 7 1 0 0.922301 -1.305378 1.279073 8 6 0 -0.752981 1.211411 -0.226061 9 1 0 -1.231788 2.107528 0.152261 10 1 0 -0.789331 1.244538 -1.308656 11 6 0 -1.442753 -0.024186 0.289400 12 1 0 -1.908516 0.052838 1.256293 13 1 0 -1.810235 -2.078380 0.109804 14 1 0 -0.922104 -1.305513 -1.279074 15 6 0 -1.389309 -1.189297 -0.321558 16 6 0 1.389488 -1.189091 0.321556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083712 1.753511 0.000000 4 C 1.506050 2.146513 2.142523 0.000000 5 H 2.207924 2.428703 3.041659 1.075988 0.000000 6 H 3.471789 4.225899 3.754471 2.094519 2.422020 7 H 2.733560 3.713956 2.553676 2.091169 3.040759 8 C 1.572192 2.178729 2.175918 2.520206 3.080020 9 H 2.178729 2.482013 2.483139 3.448411 4.008248 10 H 2.175918 2.483139 3.056455 2.762283 2.949667 11 C 2.520205 3.448410 2.762282 2.942987 3.691353 12 H 3.080020 4.008249 2.949668 3.691354 4.569766 13 H 4.172063 5.181122 4.385951 3.868063 4.498730 14 H 3.377307 4.190192 4.015977 2.866072 3.139868 15 C 3.263809 4.215143 3.650668 3.062615 3.645947 16 C 2.485445 3.334422 2.694047 1.316667 2.074148 6 7 8 9 10 6 H 0.000000 7 H 1.820737 0.000000 8 C 4.172066 3.377310 0.000000 9 H 5.181124 4.190195 1.084163 0.000000 10 H 4.385954 4.015980 1.083712 1.753511 0.000000 11 C 3.868065 2.866075 1.506049 2.146513 2.142523 12 H 4.498733 3.139873 2.207924 2.428703 3.041659 13 H 3.627436 3.071071 3.471788 4.225899 3.754471 14 H 3.071070 3.153720 2.733559 3.713956 2.553676 15 C 3.327748 2.814079 2.485444 3.334423 2.694047 16 C 1.074113 1.071738 3.263812 4.215145 3.650671 11 12 13 14 15 11 C 0.000000 12 H 1.075988 0.000000 13 H 2.094519 2.422021 0.000000 14 H 2.091169 3.040759 1.820737 0.000000 15 C 1.316667 2.074148 1.074113 1.071738 0.000000 16 C 3.062618 3.645950 3.327747 2.814077 2.852247 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): 4.6363011 3.4713190 2.2623888 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 227.7605314300 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) = -231.680112567 A.U. after 10 cycles Convg = 0.6665D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.83D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000712985 -0.001437983 0.000944737 2 1 -0.000071678 -0.000040903 0.000281001 3 1 -0.000166349 -0.000274795 0.000077891 4 6 0.002884076 0.000530505 0.000158177 5 1 0.000256441 0.000267943 0.000048440 6 1 0.001355247 0.000384795 0.000170103 7 1 0.000848972 -0.000160952 0.000013418 8 6 0.000713251 -0.001437903 -0.000944723 9 1 0.000071686 -0.000040896 -0.000281000 10 1 0.000166395 -0.000274770 -0.000077890 11 6 -0.002884128 0.000530037 -0.000158191 12 1 -0.000256479 0.000267904 -0.000048441 13 1 -0.001355317 0.000384594 -0.000170103 14 1 -0.000848953 -0.000161089 -0.000013417 15 6 -0.010391003 0.000730953 -0.000715162 16 6 0.010390825 0.000732559 0.000715160 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391003 RMS 0.002274922 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.02723 # 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 0.750833 1.207453 0.228915 2 1 0 1.229278 2.106784 -0.142552 3 1 0 0.783404 1.235253 1.311844 4 6 0 1.450624 -0.022149 -0.289010 5 1 0 1.916536 0.061831 -1.255310 6 1 0 1.854842 -2.068820 -0.106405 7 1 0 0.949608 -1.310314 1.280061 8 6 0 -0.751014 1.207342 -0.228912 9 1 0 -1.229592 2.106601 0.142557 10 1 0 -0.783589 1.235140 -1.311841 11 6 0 -1.450621 -0.022365 0.289009 12 1 0 -1.916547 0.061543 1.255309 13 1 0 -1.854532 -2.069097 0.106401 14 1 0 -0.949411 -1.310453 -1.280062 15 6 0 -1.417278 -1.187282 -0.323480 16 6 0 1.417456 -1.187071 0.323478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083775 1.753179 0.000000 4 C 1.506610 2.145413 2.142189 0.000000 5 H 2.207768 2.427424 3.041577 1.076041 0.000000 6 H 3.473506 4.222358 3.751841 2.094183 2.421459 7 H 2.735612 3.711954 2.551185 2.091021 3.040697 8 C 1.570080 2.176697 2.174660 2.522393 3.079207 9 H 2.176697 2.475344 2.485685 3.449838 4.004153 10 H 2.174660 2.485685 3.056009 2.760193 2.944576 11 C 2.522393 3.449837 2.760192 2.958264 3.705369 12 H 3.079207 4.004153 2.944576 3.705370 4.582111 13 H 4.187925 5.197099 4.396649 3.907736 4.540492 14 H 3.392299 4.209289 4.025077 2.898634 3.177645 15 C 3.277286 4.229404 3.658682 3.095736 3.680069 16 C 2.487383 3.331978 2.691941 1.316543 2.073984 6 7 8 9 10 6 H 0.000000 7 H 1.821282 0.000000 8 C 4.187927 3.392302 0.000000 9 H 5.197101 4.209292 1.084293 0.000000 10 H 4.396652 4.025079 1.083775 1.753179 0.000000 11 C 3.907738 2.898637 1.506610 2.145413 2.142189 12 H 4.540495 3.177649 2.207768 2.427424 3.041576 13 H 3.715473 3.133118 3.473506 4.222358 3.751841 14 H 3.133117 3.187555 2.735611 3.711954 2.551186 15 C 3.395733 2.861578 2.487383 3.331978 2.691941 16 C 1.074052 1.071971 3.277288 4.229406 3.658685 11 12 13 14 15 11 C 0.000000 12 H 1.076041 0.000000 13 H 2.094183 2.421459 0.000000 14 H 2.091021 3.040697 1.821282 0.000000 15 C 1.316543 2.073984 1.074052 1.071971 0.000000 16 C 3.095738 3.680072 3.395732 2.861577 2.907623 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): 4.6539298 3.4038062 2.2384880 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 227.2286862508 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) = -231.681625965 A.U. after 10 cycles Convg = 0.6463D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.79D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000617021 -0.001379582 0.001032914 2 1 -0.000067190 -0.000040744 0.000291782 3 1 -0.000170390 -0.000272390 0.000080145 4 6 0.002616848 0.000515249 0.000200555 5 1 0.000198772 0.000243639 0.000034995 6 1 0.001147504 0.000345485 0.000111012 7 1 0.000785510 -0.000136259 0.000017028 8 6 0.000617267 -0.001379513 -0.001032904 9 1 0.000067197 -0.000040737 -0.000291782 10 1 0.000170435 -0.000272366 -0.000080144 11 6 -0.002616904 0.000514828 -0.000200563 12 1 -0.000198808 0.000243609 -0.000034996 13 1 -0.001147565 0.000345316 -0.000111013 14 1 -0.000785494 -0.000136384 -0.000017027 15 6 -0.009094103 0.000724226 -0.000484564 16 6 0.009093941 0.000725624 0.000484562 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094103 RMS 0.002003657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34157 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748853 1.203044 0.232397 2 1 0 1.227041 2.105857 -0.131237 3 1 0 0.776721 1.224733 1.315658 4 6 0 1.458622 -0.020146 -0.288460 5 1 0 1.923467 0.070842 -1.254702 6 1 0 1.897562 -2.059250 -0.104343 7 1 0 0.978272 -1.315117 1.281314 8 6 0 -0.749033 1.202933 -0.232395 9 1 0 -1.227355 2.105674 0.131242 10 1 0 -0.776904 1.224621 -1.315655 11 6 0 -1.458620 -0.020363 0.288459 12 1 0 -1.923479 0.070554 1.254701 13 1 0 -1.897254 -2.059533 0.104339 14 1 0 -0.978074 -1.315260 -1.281316 15 6 0 -1.445085 -1.185072 -0.324989 16 6 0 1.445262 -1.184858 0.324987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083836 1.752904 0.000000 4 C 1.507069 2.144350 2.141940 0.000000 5 H 2.207502 2.426616 3.041914 1.076096 0.000000 6 H 3.474980 4.218819 3.749298 2.093923 2.421010 7 H 2.737516 3.709482 2.548067 2.090904 3.040667 8 C 1.568341 2.174942 2.173676 2.524442 3.077173 9 H 2.174942 2.468392 2.489020 3.451048 3.998632 10 H 2.173676 2.489020 3.055742 2.757200 2.937162 11 C 2.524441 3.451048 2.757199 2.973741 3.718626 12 H 3.077174 3.998633 2.937163 3.718626 4.593049 13 H 4.202700 5.212215 4.404979 3.946555 4.580764 14 H 3.408147 4.229570 4.034247 2.932674 3.215731 15 C 3.290462 4.243585 3.665420 3.128882 3.713331 16 C 2.489103 3.329349 2.689704 1.316453 2.073856 6 7 8 9 10 6 H 0.000000 7 H 1.821778 0.000000 8 C 4.202702 3.408149 0.000000 9 H 5.212217 4.229572 1.084419 0.000000 10 H 4.404981 4.034249 1.083836 1.752904 0.000000 11 C 3.946557 2.932677 1.507069 2.144350 2.141940 12 H 4.580766 3.215735 2.207502 2.426616 3.041914 13 H 3.800549 3.195008 3.474980 4.218820 3.749298 14 H 3.195007 3.224030 2.737516 3.709482 2.548067 15 C 3.462103 2.910289 2.489103 3.329349 2.689704 16 C 1.073993 1.072199 3.290464 4.243586 3.665422 11 12 13 14 15 11 C 0.000000 12 H 1.076096 0.000000 13 H 2.093923 2.421010 0.000000 14 H 2.090904 3.040667 1.821777 0.000000 15 C 1.316453 2.073856 1.073993 1.072199 0.000000 16 C 3.128884 3.713334 3.462103 2.910288 2.962529 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): 4.6731157 3.3380580 2.2151305 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 226.7139096237 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) = -231.682957632 A.U. after 10 cycles Convg = 0.6121D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.82D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553912 -0.001301783 0.001095490 2 1 -0.000063018 -0.000042280 0.000298738 3 1 -0.000172965 -0.000267523 0.000078498 4 6 0.002313133 0.000487722 0.000231607 5 1 0.000144270 0.000219437 0.000024352 6 1 0.000971513 0.000309395 0.000063570 7 1 0.000724634 -0.000114510 0.000018347 8 6 0.000554137 -0.001301719 -0.001095483 9 1 0.000063025 -0.000042272 -0.000298738 10 1 0.000173009 -0.000267499 -0.000078498 11 6 -0.002313190 0.000487353 -0.000231611 12 1 -0.000144302 0.000219415 -0.000024353 13 1 -0.000971566 0.000309252 -0.000063571 14 1 -0.000724621 -0.000114624 -0.000018347 15 6 -0.007950015 0.000709211 -0.000306609 16 6 0.007949868 0.000710426 0.000306607 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950015 RMS 0.001761834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65590 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746797 1.198331 0.236527 2 1 0 1.224792 2.104906 -0.118257 3 1 0 0.769037 1.213078 1.320092 4 6 0 1.466565 -0.017984 -0.287752 5 1 0 1.929057 0.080090 -1.254496 6 1 0 1.938771 -2.049424 -0.103606 7 1 0 1.008261 -1.319779 1.282854 8 6 0 -0.746976 1.198221 -0.236525 9 1 0 -1.225105 2.104724 0.118262 10 1 0 -0.769218 1.212967 -1.320090 11 6 0 -1.466563 -0.018202 0.287752 12 1 0 -1.929070 0.079801 1.254495 13 1 0 -1.938465 -2.049714 0.103602 14 1 0 -1.008063 -1.319926 -1.282856 15 6 0 -1.472714 -1.182674 -0.326119 16 6 0 1.472891 -1.182455 0.326117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084541 0.000000 3 H 1.083894 1.752689 0.000000 4 C 1.507434 2.143326 2.141780 0.000000 5 H 2.207113 2.426295 3.042665 1.076155 0.000000 6 H 3.476264 4.215263 3.746881 2.093714 2.420635 7 H 2.739350 3.706544 2.544401 2.090817 3.040665 8 C 1.566887 2.173461 2.172918 2.526171 3.073700 9 H 2.173461 2.461288 2.493197 3.451931 3.991534 10 H 2.172918 2.493197 3.055616 2.753123 2.927183 11 C 2.526171 3.451930 2.753123 2.989054 3.730740 12 H 3.073701 3.991534 2.927184 3.730741 4.602193 13 H 4.216407 5.226498 4.410921 3.984383 4.619330 14 H 3.424862 4.251048 4.043456 2.968007 3.253847 15 C 3.303329 4.257690 3.670843 3.161856 3.745464 16 C 2.490659 3.326525 2.687374 1.316385 2.073751 6 7 8 9 10 6 H 0.000000 7 H 1.822225 0.000000 8 C 4.216409 3.424864 0.000000 9 H 5.226499 4.251049 1.084541 0.000000 10 H 4.410922 4.043458 1.083894 1.752689 0.000000 11 C 3.984385 2.968010 1.507434 2.143326 2.141780 12 H 4.619333 3.253851 2.207114 2.426295 3.042665 13 H 3.882769 3.256783 3.476263 4.215264 3.746881 14 H 3.256782 3.263194 2.739350 3.706544 2.544402 15 C 3.526896 2.960208 2.490659 3.326525 2.687374 16 C 1.073938 1.072420 3.303330 4.257691 3.670844 11 12 13 14 15 11 C 0.000000 12 H 1.076155 0.000000 13 H 2.093714 2.420635 0.000000 14 H 2.090817 3.040665 1.822225 0.000000 15 C 1.316385 2.073751 1.073938 1.072420 0.000000 16 C 3.161858 3.745466 3.526896 2.960207 3.016952 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): 4.6937189 3.2743928 2.1924490 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 226.2195582458 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) = -231.684129011 A.U. after 10 cycles Convg = 0.5584D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.32D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.76D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508912 -0.001211651 0.001129200 2 1 -0.000059609 -0.000045337 0.000300658 3 1 -0.000172812 -0.000259674 0.000072780 4 6 0.002002829 0.000449585 0.000253862 5 1 0.000095085 0.000195275 0.000016833 6 1 0.000822552 0.000276841 0.000026767 7 1 0.000666870 -0.000094868 0.000017569 8 6 0.000509115 -0.001211590 -0.001129197 9 1 0.000059616 -0.000045330 -0.000300658 10 1 0.000172853 -0.000259650 -0.000072780 11 6 -0.002002883 0.000449267 -0.000253862 12 1 -0.000095113 0.000195260 -0.000016833 13 1 -0.000822598 0.000276720 -0.000026767 14 1 -0.000666858 -0.000094972 -0.000017569 15 6 -0.006942383 0.000689535 -0.000173232 16 6 0.006942249 0.000690590 0.000173230 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942383 RMS 0.001546987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97023 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744625 1.193350 0.241285 2 1 0 1.222540 2.103899 -0.103651 3 1 0 0.760359 1.200326 1.325097 4 6 0 1.474308 -0.015693 -0.286888 5 1 0 1.933145 0.089484 -1.254695 6 1 0 1.978546 -2.039362 -0.104133 7 1 0 1.039529 -1.324266 1.284698 8 6 0 -0.744804 1.193240 -0.241283 9 1 0 -1.222853 2.103717 0.103655 10 1 0 -0.760538 1.200216 -1.325095 11 6 0 -1.474307 -0.015913 0.286887 12 1 0 -1.933160 0.089194 1.254694 13 1 0 -1.978241 -2.039657 0.104129 14 1 0 -1.039330 -1.324419 -1.284700 15 6 0 -1.500149 -1.180087 -0.326915 16 6 0 1.500325 -1.179864 0.326913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084658 0.000000 3 H 1.083949 1.752534 0.000000 4 C 1.507710 2.142343 2.141709 0.000000 5 H 2.206594 2.426465 3.043801 1.076218 0.000000 6 H 3.477398 4.211669 3.744630 2.093535 2.420297 7 H 2.741181 3.703150 2.540302 2.090761 3.040684 8 C 1.565653 2.172253 2.172351 2.527460 3.068663 9 H 2.172253 2.454164 2.498232 3.452405 3.982785 10 H 2.172351 2.498233 3.055592 2.747880 2.914552 11 C 2.527460 3.452405 2.747880 3.003922 3.741432 12 H 3.068664 3.982786 2.914552 3.741433 4.609268 13 H 4.229083 5.239964 4.414541 4.021122 4.656027 14 H 3.442424 4.273674 4.052685 3.004458 3.291752 15 C 3.315881 4.271702 3.674969 3.194497 3.776254 16 C 2.492099 3.323500 2.685000 1.316329 2.073659 6 7 8 9 10 6 H 0.000000 7 H 1.822626 0.000000 8 C 4.229084 3.442426 0.000000 9 H 5.239965 4.273676 1.084658 0.000000 10 H 4.414543 4.052687 1.083949 1.752534 0.000000 11 C 4.021123 3.004461 1.507710 2.142343 2.141709 12 H 4.656029 3.291755 2.206594 2.426465 3.043801 13 H 3.962264 3.318503 3.477398 4.211669 3.744630 14 H 3.318502 3.305066 2.741180 3.703151 2.540302 15 C 3.590167 3.011320 2.492099 3.323500 2.685000 16 C 1.073886 1.072631 3.315882 4.271703 3.674971 11 12 13 14 15 11 C 0.000000 12 H 1.076218 0.000000 13 H 2.093535 2.420297 0.000000 14 H 2.090761 3.040684 1.822626 0.000000 15 C 1.316329 2.073659 1.073886 1.072631 0.000000 16 C 3.194498 3.776256 3.590167 3.011319 3.070885 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): 4.7156332 3.2129935 2.1705284 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 225.7477614512 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) = -231.685159091 A.U. after 10 cycles Convg = 0.4770D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-15 1.71D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472445 -0.001114868 0.001131247 2 1 -0.000057237 -0.000049584 0.000296592 3 1 -0.000169088 -0.000248506 0.000063215 4 6 0.001707061 0.000402556 0.000268194 5 1 0.000052945 0.000171231 0.000012607 6 1 0.000696595 0.000247911 -0.000000163 7 1 0.000611947 -0.000076706 0.000014790 8 6 0.000472627 -0.001114808 -0.001131246 9 1 0.000057245 -0.000049576 -0.000296592 10 1 0.000169127 -0.000248483 -0.000063215 11 6 -0.001707111 0.000402287 -0.000268193 12 1 -0.000052969 0.000171222 -0.000012606 13 1 -0.000696635 0.000247808 0.000000163 14 1 -0.000611938 -0.000076800 -0.000014790 15 6 -0.006055706 0.000667701 -0.000077966 16 6 0.006055583 0.000668617 0.000077964 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055706 RMS 0.001356540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.28457 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742320 1.188133 0.246611 2 1 0 1.220277 2.102794 -0.087564 3 1 0 0.750768 1.186571 1.330577 4 6 0 1.481757 -0.013311 -0.285871 5 1 0 1.935675 0.098912 -1.255279 6 1 0 2.016990 -2.029073 -0.105800 7 1 0 1.071999 -1.328524 1.286857 8 6 0 -0.742497 1.188023 -0.246609 9 1 0 -1.220590 2.102613 0.087569 10 1 0 -0.750945 1.186462 -1.330575 11 6 0 -1.481756 -0.013532 0.285871 12 1 0 -1.935691 0.098622 1.255278 13 1 0 -2.016687 -2.029374 0.105796 14 1 0 -1.071799 -1.328682 -1.286859 15 6 0 -1.527383 -1.177303 -0.327435 16 6 0 1.527559 -1.177076 0.327433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.084000 1.752435 0.000000 4 C 1.507903 2.141401 2.141721 0.000000 5 H 2.205940 2.427117 3.045268 1.076284 0.000000 6 H 3.478418 4.208018 3.742574 2.093370 2.419966 7 H 2.743057 3.699320 2.535903 2.090732 3.040718 8 C 1.564592 2.171309 2.171948 2.528251 3.062055 9 H 2.171309 2.447142 2.504088 3.452430 3.972413 10 H 2.171948 2.504088 3.055630 2.741499 2.899373 11 C 2.528251 3.452430 2.741499 3.018161 3.750549 12 H 3.062056 3.972413 2.899373 3.750550 4.614150 13 H 4.240790 5.252632 4.416016 4.056726 4.690767 14 H 3.460767 4.297318 4.061922 3.041845 3.329252 15 C 3.328118 4.285582 3.677890 3.226690 3.805574 16 C 2.493461 3.320270 2.682635 1.316278 2.073567 6 7 8 9 10 6 H 0.000000 7 H 1.822984 0.000000 8 C 4.240791 3.460769 0.000000 9 H 5.252632 4.297320 1.084768 0.000000 10 H 4.416017 4.061924 1.084000 1.752435 0.000000 11 C 4.056727 3.041848 1.507903 2.141401 2.141721 12 H 4.690769 3.329256 2.205940 2.427116 3.045268 13 H 4.039224 3.380248 3.478418 4.208018 3.742575 14 H 3.380247 3.349609 2.743057 3.699320 2.535903 15 C 3.652016 3.063591 2.493461 3.320271 2.682635 16 C 1.073840 1.072831 3.328119 4.285583 3.677891 11 12 13 14 15 11 C 0.000000 12 H 1.076284 0.000000 13 H 2.093370 2.419966 0.000000 14 H 2.090732 3.040718 1.822984 0.000000 15 C 1.316278 2.073567 1.073840 1.072831 0.000000 16 C 3.226692 3.805576 3.652016 3.063590 3.124344 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): 4.7387963 3.1539059 2.1494001 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 225.2993407050 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) = -231.686064296 A.U. after 9 cycles Convg = 0.8023D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-15 1.63D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438074 -0.001015597 0.001100423 2 1 -0.000055845 -0.000054468 0.000285967 3 1 -0.000161351 -0.000233887 0.000050538 4 6 0.001439384 0.000348332 0.000274776 5 1 0.000018955 0.000147446 0.000011483 6 1 0.000590143 0.000222467 -0.000018015 7 1 0.000559269 -0.000059637 0.000010297 8 6 0.000438236 -0.001015539 -0.001100424 9 1 0.000055854 -0.000054460 -0.000285968 10 1 0.000161387 -0.000233864 -0.000050538 11 6 -0.001439428 0.000348106 -0.000274774 12 1 -0.000018975 0.000147442 -0.000011483 13 1 -0.000590179 0.000222380 0.000018015 14 1 -0.000559262 -0.000059721 -0.000010298 15 6 -0.005275304 0.000645104 -0.000015348 16 6 0.005275190 0.000645898 0.000015346 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275304 RMS 0.001187715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.59890 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739883 1.182708 0.252403 2 1 0 1.217979 2.101546 -0.070256 3 1 0 0.740422 1.171966 1.336396 4 6 0 1.488867 -0.010885 -0.284716 5 1 0 1.936699 0.108248 -1.256204 6 1 0 2.054251 -2.018562 -0.108414 7 1 0 1.105564 -1.332473 1.289336 8 6 0 -0.740060 1.182598 -0.252401 9 1 0 -1.218292 2.101364 0.070261 10 1 0 -0.740597 1.171858 -1.336394 11 6 0 -1.488866 -0.011107 0.284715 12 1 0 -1.936717 0.107958 1.256203 13 1 0 -2.053949 -2.018868 0.108411 14 1 0 -1.105364 -1.332635 -1.289337 15 6 0 -1.554426 -1.174309 -0.327754 16 6 0 1.554602 -1.174078 0.327752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084872 0.000000 3 H 1.084047 1.752384 0.000000 4 C 1.508024 2.140499 2.141800 0.000000 5 H 2.205159 2.428222 3.046990 1.076353 0.000000 6 H 3.479350 4.204294 3.740733 2.093205 2.419620 7 H 2.745011 3.695079 2.531354 2.090730 3.040762 8 C 1.563668 2.170611 2.171685 2.528549 3.053995 9 H 2.170611 2.440320 2.510666 3.452001 3.960554 10 H 2.171685 2.510666 3.055688 2.734121 2.881946 11 C 2.528549 3.452001 2.734121 3.031689 3.758081 12 H 3.053995 3.960554 2.881947 3.758081 4.616875 13 H 4.251626 5.264527 4.415640 4.091221 4.723565 14 H 3.479778 4.321768 4.071171 3.079988 3.366213 15 C 3.340055 4.299274 3.679774 3.258380 3.833396 16 C 2.494772 3.316841 2.680331 1.316228 2.073469 6 7 8 9 10 6 H 0.000000 7 H 1.823301 0.000000 8 C 4.251626 3.479779 0.000000 9 H 5.264527 4.321769 1.084872 0.000000 10 H 4.415641 4.071172 1.084047 1.752384 0.000000 11 C 4.091222 3.079990 1.508024 2.140499 2.141800 12 H 4.723567 3.366216 2.205159 2.428222 3.046990 13 H 4.113918 3.442129 3.479350 4.204294 3.740734 14 H 3.442127 3.396728 2.745011 3.695079 2.531355 15 C 3.712603 3.116977 2.494772 3.316842 2.680331 16 C 1.073798 1.073017 3.340056 4.299275 3.679775 11 12 13 14 15 11 C 0.000000 12 H 1.076353 0.000000 13 H 2.093205 2.419620 0.000000 14 H 2.090730 3.040762 1.823301 0.000000 15 C 1.316228 2.073469 1.073798 1.073017 0.000000 16 C 3.258381 3.833398 3.712603 3.116976 3.177380 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): 4.7631936 3.0970411 2.1290375 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 224.8736968039 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) = -231.686858452 A.U. after 9 cycles Convg = 0.6162D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-15 1.57D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401599 -0.000916706 0.001037856 2 1 -0.000055072 -0.000059227 0.000268698 3 1 -0.000149593 -0.000215927 0.000035965 4 6 0.001206743 0.000288536 0.000273678 5 1 -0.000006582 0.000124072 0.000012834 6 1 0.000500029 0.000200122 -0.000027823 7 1 0.000508306 -0.000043448 0.000004693 8 6 0.000401742 -0.000916652 -0.001037857 9 1 0.000055081 -0.000059219 -0.000268698 10 1 0.000149626 -0.000215906 -0.000035965 11 6 -0.001206779 0.000288348 -0.000273675 12 1 0.000006565 0.000124073 -0.000012833 13 1 -0.000500060 0.000200048 0.000027823 14 1 -0.000508301 -0.000043525 -0.000004694 15 6 -0.004587283 0.000622361 0.000019547 16 6 0.004587177 0.000623050 -0.000019548 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587283 RMS 0.001037621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.91325 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737339 1.177098 0.258519 2 1 0 1.215611 2.100103 -0.052083 3 1 0 0.729549 1.156711 1.342388 4 6 0 1.495642 -0.008468 -0.283442 5 1 0 1.936360 0.117346 -1.257416 6 1 0 2.090516 -2.007825 -0.111721 7 1 0 1.140117 -1.336008 1.292148 8 6 0 -0.737514 1.176989 -0.258517 9 1 0 -1.215924 2.099922 0.052087 10 1 0 -0.729721 1.156605 -1.342386 11 6 0 -1.495641 -0.008691 0.283442 12 1 0 -1.936379 0.117055 1.257415 13 1 0 -2.090217 -2.008137 0.111717 14 1 0 -1.139916 -1.336175 -1.292150 15 6 0 -1.581314 -1.171084 -0.327969 16 6 0 1.581489 -1.170849 0.327967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084968 0.000000 3 H 1.084088 1.752368 0.000000 4 C 1.508083 2.139630 2.141930 0.000000 5 H 2.204265 2.429739 3.048877 1.076423 0.000000 6 H 3.480216 4.200486 3.739111 2.093034 2.419242 7 H 2.747057 3.690462 2.526804 2.090752 3.040808 8 C 1.562856 2.170127 2.171539 2.528422 3.044708 9 H 2.170127 2.433765 2.517814 3.451156 3.947442 10 H 2.171539 2.517814 3.055729 2.725986 2.862738 11 C 2.528422 3.451156 2.725986 3.044524 3.764141 12 H 3.044708 3.947442 2.862738 3.764141 4.617627 13 H 4.261730 5.275695 4.413829 4.124707 4.754526 14 H 3.499315 4.346755 4.080462 3.118728 3.402558 15 C 3.351728 4.312722 3.680870 3.289577 3.859786 16 C 2.496051 3.313221 2.678132 1.316176 2.073359 6 7 8 9 10 6 H 0.000000 7 H 1.823581 0.000000 8 C 4.261731 3.499316 0.000000 9 H 5.275695 4.346756 1.084968 0.000000 10 H 4.413830 4.080463 1.084088 1.752368 0.000000 11 C 4.124707 3.118730 1.508083 2.139630 2.141930 12 H 4.754527 3.402561 2.204265 2.429739 3.048877 13 H 4.186699 3.504316 3.480216 4.200486 3.739111 14 H 3.504314 3.446324 2.747057 3.690462 2.526804 15 C 3.772166 3.171461 2.496051 3.313221 2.678132 16 C 1.073761 1.073188 3.351729 4.312722 3.680871 11 12 13 14 15 11 C 0.000000 12 H 1.076423 0.000000 13 H 2.093034 2.419242 0.000000 14 H 2.090752 3.040808 1.823581 0.000000 15 C 1.316176 2.073359 1.073761 1.073188 0.000000 16 C 3.289578 3.859788 3.772166 3.171460 3.230104 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): 4.7888604 3.0421815 2.1093556 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 224.4687684072 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) = -231.687553085 A.U. after 9 cycles Convg = 0.5265D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-15 1.51D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360868 -0.000819991 0.000947143 2 1 -0.000054329 -0.000063058 0.000245288 3 1 -0.000134232 -0.000195057 0.000020995 4 6 0.001010322 0.000224723 0.000265152 5 1 -0.000024089 0.000101250 0.000015752 6 1 0.000423484 0.000180321 -0.000030868 7 1 0.000458651 -0.000028052 -0.000001250 8 6 0.000360994 -0.000819941 -0.000947145 9 1 0.000054338 -0.000063050 -0.000245289 10 1 0.000134261 -0.000195038 -0.000020995 11 6 -0.001010350 0.000224566 -0.000265149 12 1 0.000024075 0.000101253 -0.000015751 13 1 -0.000423511 0.000180258 0.000030868 14 1 -0.000458649 -0.000028120 0.000001250 15 6 -0.003978503 0.000599670 0.000031450 16 6 0.003978404 0.000600265 -0.000031450 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978503 RMS 0.000903441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22761 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734730 1.171325 0.264791 2 1 0 1.213141 2.098419 -0.033480 3 1 0 0.718430 1.141047 1.348368 4 6 0 1.502120 -0.006124 -0.282082 5 1 0 1.934855 0.126036 -1.258869 6 1 0 2.126002 -1.996859 -0.115411 7 1 0 1.175549 -1.338994 1.295330 8 6 0 -0.734905 1.171216 -0.264789 9 1 0 -1.213453 2.098238 0.033484 10 1 0 -0.718600 1.140943 -1.348366 11 6 0 -1.502120 -0.006348 0.282082 12 1 0 -1.934875 0.125746 1.258869 13 1 0 -2.125704 -1.997176 0.115407 14 1 0 -1.175349 -1.339167 -1.295332 15 6 0 -1.608102 -1.167599 -0.328195 16 6 0 1.608277 -1.167360 0.328193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085056 0.000000 3 H 1.084123 1.752371 0.000000 4 C 1.508092 2.138787 2.142088 0.000000 5 H 2.203286 2.431613 3.050840 1.076494 0.000000 6 H 3.481031 4.196585 3.737694 2.092853 2.418826 7 H 2.749187 3.685506 2.522375 2.090794 3.040854 8 C 1.562140 2.169813 2.171490 2.527985 3.034504 9 H 2.169813 2.427518 2.525334 3.449966 3.933396 10 H 2.171490 2.525334 3.055722 2.717411 2.842335 11 C 2.527985 3.449966 2.717411 3.056753 3.768932 12 H 3.034504 3.933396 2.842336 3.768933 4.616688 13 H 4.271275 5.286203 4.411092 4.157330 4.783806 14 H 3.519226 4.371973 4.089867 3.157930 3.438243 15 C 3.363192 4.325869 3.681503 3.320337 3.884867 16 C 2.497309 3.309419 2.676066 1.316121 2.073233 6 7 8 9 10 6 H 0.000000 7 H 1.823824 0.000000 8 C 4.271276 3.519227 0.000000 9 H 5.286204 4.371974 1.085056 0.000000 10 H 4.411093 4.089868 1.084123 1.752371 0.000000 11 C 4.157331 3.157931 1.508092 2.138787 2.142088 12 H 4.783807 3.438245 2.203286 2.431613 3.050840 13 H 4.257967 3.567029 3.481031 4.196585 3.737695 14 H 3.567028 3.498321 2.749187 3.685506 2.522375 15 C 3.830990 3.227062 2.497309 3.309419 2.676067 16 C 1.073727 1.073343 3.363193 4.325870 3.681504 11 12 13 14 15 11 C 0.000000 12 H 1.076494 0.000000 13 H 2.092853 2.418826 0.000000 14 H 2.090794 3.040854 1.823824 0.000000 15 C 1.316121 2.073233 1.073727 1.073343 0.000000 16 C 3.320338 3.884869 3.830990 3.227061 3.282673 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): 4.8158691 2.9890309 2.0902306 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 224.0814397183 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) = -231.688157602 A.U. after 9 cycles Convg = 0.5081D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-15 1.52D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315411 -0.000726565 0.000834311 2 1 -0.000052962 -0.000065182 0.000216833 3 1 -0.000116107 -0.000171993 0.000007185 4 6 0.000847028 0.000158422 0.000249796 5 1 -0.000034735 0.000079100 0.000019211 6 1 0.000358023 0.000162381 -0.000028683 7 1 0.000410290 -0.000013399 -0.000006712 8 6 0.000315522 -0.000726520 -0.000834313 9 1 0.000052972 -0.000065175 -0.000216834 10 1 0.000116133 -0.000171977 -0.000007185 11 6 -0.000847046 0.000158291 -0.000249793 12 1 0.000034725 0.000079104 -0.000019210 13 1 -0.000358048 0.000162328 0.000028683 14 1 -0.000410290 -0.000013460 0.000006712 15 6 -0.003437111 0.000577066 0.000025013 16 6 0.003437018 0.000577580 -0.000025014 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437111 RMS 0.000782749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.54198 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732115 1.165406 0.271029 2 1 0 1.210547 2.096452 -0.014937 3 1 0 0.707389 1.125238 1.354154 4 6 0 1.508357 -0.003924 -0.280680 5 1 0 1.932379 0.134117 -1.260547 6 1 0 2.160922 -1.985665 -0.119136 7 1 0 1.211795 -1.341257 1.298960 8 6 0 -0.732288 1.165298 -0.271027 9 1 0 -1.210860 2.096272 0.014941 10 1 0 -0.707557 1.125136 -1.354152 11 6 0 -1.508357 -0.004149 0.280680 12 1 0 -1.932400 0.133827 1.260547 13 1 0 -2.160626 -1.985987 0.119132 14 1 0 -1.211594 -1.341435 -1.298962 15 6 0 -1.634866 -1.163818 -0.328571 16 6 0 1.635040 -1.163575 0.328569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084151 1.752380 0.000000 4 C 1.508068 2.137964 2.142251 0.000000 5 H 2.202253 2.433792 3.052799 1.076563 0.000000 6 H 3.481806 4.192583 3.736451 2.092662 2.418373 7 H 2.751381 3.680241 2.518148 2.090854 3.040895 8 C 1.561506 2.169618 2.171518 2.527383 3.023729 9 H 2.169618 2.421591 2.532997 3.448529 3.918784 10 H 2.171518 2.532997 3.055649 2.708762 2.821372 11 C 2.527383 3.448529 2.708762 3.068499 3.772686 12 H 3.023729 3.918785 2.821373 3.772686 4.614372 13 H 4.280456 5.296140 4.408006 4.189255 4.811553 14 H 3.539368 4.397108 4.099512 3.197494 3.473225 15 C 3.374523 4.338675 3.682052 3.350746 3.908766 16 C 2.498547 3.305445 2.674140 1.316064 2.073090 6 7 8 9 10 6 H 0.000000 7 H 1.824034 0.000000 8 C 4.280456 3.539369 0.000000 9 H 5.296140 4.397109 1.085136 0.000000 10 H 4.408007 4.099513 1.084151 1.752380 0.000000 11 C 4.189256 3.197495 1.508068 2.137964 2.142251 12 H 4.811555 3.473227 2.202253 2.433792 3.052799 13 H 4.328112 3.630550 3.481806 4.192583 3.736451 14 H 3.630549 3.552747 2.751381 3.680241 2.518149 15 C 3.889384 3.283873 2.498547 3.305445 2.674140 16 C 1.073697 1.073483 3.374523 4.338676 3.682052 11 12 13 14 15 11 C 0.000000 12 H 1.076563 0.000000 13 H 2.092662 2.418373 0.000000 14 H 2.090854 3.040895 1.824034 0.000000 15 C 1.316064 2.073090 1.073697 1.073483 0.000000 16 C 3.350747 3.908767 3.889384 3.283872 3.335284 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): 4.8443178 2.9372573 2.0715195 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 223.7079780380 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) = -231.688679997 A.U. after 9 cycles Convg = 0.5310D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-15 1.53D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266242 -0.000637038 0.000707152 2 1 -0.000050405 -0.000065047 0.000184921 3 1 -0.000096362 -0.000147672 -0.000004150 4 6 0.000710886 0.000090952 0.000228674 5 1 -0.000040238 0.000057693 0.000022392 6 1 0.000301528 0.000145631 -0.000022927 7 1 0.000363593 0.000000576 -0.000011133 8 6 0.000266338 -0.000637000 -0.000707154 9 1 0.000050415 -0.000065040 -0.000184922 10 1 0.000096385 -0.000147658 0.000004149 11 6 -0.000710895 0.000090842 -0.000228672 12 1 0.000040231 0.000057699 -0.000022392 13 1 -0.000301550 0.000145586 0.000022928 14 1 -0.000363594 0.000000522 0.000011133 15 6 -0.002952852 0.000554757 0.000004935 16 6 0.002952764 0.000555198 -0.000004935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952852 RMS 0.000673681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.85632 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729563 1.159367 0.277037 2 1 0 1.207834 2.094170 0.003024 3 1 0 0.696771 1.109570 1.359570 4 6 0 1.514392 -0.001956 -0.279295 5 1 0 1.929057 0.141333 -1.262481 6 1 0 2.195451 -1.974264 -0.122526 7 1 0 1.248840 -1.342568 1.303180 8 6 0 -0.729736 1.159259 -0.277034 9 1 0 -1.208146 2.093990 -0.003019 10 1 0 -0.696937 1.109469 -1.359568 11 6 0 -1.514392 -0.002182 0.279295 12 1 0 -1.929079 0.141043 1.262481 13 1 0 -2.195157 -1.974591 0.122522 14 1 0 -1.248638 -1.342752 -1.303182 15 6 0 -1.661680 -1.159694 -0.329262 16 6 0 1.661854 -1.159447 0.329260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085211 0.000000 3 H 1.084174 1.752381 0.000000 4 C 1.508023 2.137153 2.142399 0.000000 5 H 2.201203 2.436234 3.054695 1.076631 0.000000 6 H 3.482545 4.188472 3.735329 2.092467 2.417894 7 H 2.753597 3.674678 2.514148 2.090930 3.040934 8 C 1.560945 2.169486 2.171605 2.526764 3.012717 9 H 2.169486 2.415988 2.540560 3.446960 3.903993 10 H 2.171605 2.540560 3.055508 2.700413 2.800457 11 C 2.526764 3.446960 2.700413 3.079863 3.775582 12 H 3.012717 3.903993 2.800458 3.775582 4.610928 13 H 4.289470 5.305605 4.405177 4.220604 4.837821 14 H 3.559631 4.421862 4.109593 3.237347 3.507409 15 C 3.385807 4.351109 3.682934 3.380871 3.931535 16 C 2.499758 3.301300 2.672332 1.316005 2.072937 6 7 8 9 10 6 H 0.000000 7 H 1.824213 0.000000 8 C 4.289471 3.559632 0.000000 9 H 5.305605 4.421862 1.085211 0.000000 10 H 4.405178 4.109594 1.084174 1.752381 0.000000 11 C 4.220605 3.237348 1.508023 2.137153 2.142399 12 H 4.837822 3.507410 2.201203 2.436234 3.054695 13 H 4.397441 3.695202 3.482545 4.188473 3.735329 14 H 3.695201 3.609782 2.753597 3.674678 2.514148 15 C 3.947623 3.342071 2.499758 3.301300 2.672332 16 C 1.073669 1.073608 3.385807 4.351110 3.682935 11 12 13 14 15 11 C 0.000000 12 H 1.076631 0.000000 13 H 2.092467 2.417894 0.000000 14 H 2.090930 3.040934 1.824213 0.000000 15 C 1.316005 2.072937 1.073669 1.073608 0.000000 16 C 3.380872 3.931536 3.947623 3.342070 3.388146 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): 4.8743040 2.8865620 2.0530938 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 223.3447824249 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) = -231.689127376 A.U. after 9 cycles Convg = 0.6702D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-15 1.55D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215440 -0.000551757 0.000574324 2 1 -0.000046283 -0.000062369 0.000151431 3 1 -0.000076301 -0.000123112 -0.000012091 4 6 0.000594861 0.000023429 0.000203332 5 1 -0.000042581 0.000037037 0.000024938 6 1 0.000252343 0.000129445 -0.000015278 7 1 0.000319260 0.000013973 -0.000014395 8 6 0.000215523 -0.000551726 -0.000574326 9 1 0.000046293 -0.000062362 -0.000151432 10 1 0.000076320 -0.000123101 0.000012091 11 6 -0.000594861 0.000023337 -0.000203330 12 1 0.000042576 0.000037043 -0.000024938 13 1 -0.000252363 0.000129407 0.000015278 14 1 -0.000319264 0.000013925 0.000014395 15 6 -0.002517579 0.000533229 -0.000024068 16 6 0.002517496 0.000533604 0.000024068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517579 RMS 0.000575053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.17067 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727154 1.153239 0.282617 2 1 0 1.205040 2.091547 0.019868 3 1 0 0.686928 1.094341 1.364460 4 6 0 1.520229 -0.000325 -0.277998 5 1 0 1.924882 0.147355 -1.264772 6 1 0 2.229693 -1.962699 -0.125197 7 1 0 1.286756 -1.342628 1.308216 8 6 0 -0.727326 1.153131 -0.282615 9 1 0 -1.205351 2.091367 -0.019864 10 1 0 -0.687092 1.094241 -1.364458 11 6 0 -1.520230 -0.000552 0.277998 12 1 0 -1.924905 0.147066 1.264771 13 1 0 -2.229400 -1.963032 0.125193 14 1 0 -1.286555 -1.342818 -1.308218 15 6 0 -1.688616 -1.155171 -0.330459 16 6 0 1.688788 -1.154920 0.330457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085281 0.000000 3 H 1.084192 1.752366 0.000000 4 C 1.507968 2.136351 2.142511 0.000000 5 H 2.200174 2.438925 3.056496 1.076696 0.000000 6 H 3.483247 4.184241 3.734259 2.092272 2.417410 7 H 2.755787 3.668798 2.510333 2.091020 3.040974 8 C 1.560448 2.169367 2.171733 2.526259 3.001736 9 H 2.169367 2.410718 2.547771 3.445374 3.889388 10 H 2.171733 2.547771 3.055311 2.692719 2.780096 11 C 2.526259 3.445374 2.692719 3.090877 3.777672 12 H 3.001737 3.889388 2.780097 3.777673 4.606457 13 H 4.298504 5.314704 4.403213 4.251412 4.862489 14 H 3.579955 4.445977 4.120387 3.277450 3.540597 15 C 3.397140 4.363158 3.684598 3.410734 3.953085 16 C 2.500925 3.296972 2.670591 1.315948 2.072779 6 7 8 9 10 6 H 0.000000 7 H 1.824361 0.000000 8 C 4.298504 3.579955 0.000000 9 H 5.314704 4.445978 1.085281 0.000000 10 H 4.403213 4.120387 1.084192 1.752366 0.000000 11 C 4.251413 3.277451 1.507968 2.136351 2.142511 12 H 4.862490 3.540599 2.200174 2.438924 3.056496 13 H 4.466118 3.761356 3.483247 4.184241 3.734260 14 H 3.761355 3.669831 2.755787 3.668798 2.510333 15 C 4.005918 3.401945 2.500925 3.296972 2.670591 16 C 1.073642 1.073722 3.397140 4.363158 3.684598 11 12 13 14 15 11 C 0.000000 12 H 1.076696 0.000000 13 H 2.092272 2.417410 0.000000 14 H 2.091020 3.040974 1.824361 0.000000 15 C 1.315948 2.072779 1.073642 1.073722 0.000000 16 C 3.410735 3.953086 4.005918 3.401944 3.441463 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): 4.9059051 2.8367214 2.0348620 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 222.9889494017 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) = -231.689506675 A.U. after 9 cycles Convg = 0.7980D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.56D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165684 -0.000470985 0.000444152 2 1 -0.000040495 -0.000057169 0.000118245 3 1 -0.000057188 -0.000099268 -0.000016259 4 6 0.000492625 -0.000043580 0.000175918 5 1 -0.000043675 0.000017056 0.000027174 6 1 0.000209287 0.000113392 -0.000007259 7 1 0.000278225 0.000026995 -0.000017125 8 6 0.000165755 -0.000470962 -0.000444153 9 1 0.000040503 -0.000057163 -0.000118245 10 1 0.000057203 -0.000099260 0.000016259 11 6 -0.000492616 -0.000043657 -0.000175916 12 1 0.000043673 0.000017062 -0.000027174 13 1 -0.000209305 0.000113360 0.000007259 14 1 -0.000278230 0.000026954 0.000017125 15 6 -0.002125324 0.000513455 -0.000057328 16 6 0.002125244 0.000513771 0.000057328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125324 RMS 0.000486328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.48497 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724969 1.147076 0.287572 2 1 0 1.202245 2.088571 0.035036 3 1 0 0.678218 1.079888 1.368685 4 6 0 1.525803 0.000837 -0.276873 5 1 0 1.919657 0.151752 -1.267588 6 1 0 2.263621 -1.951062 -0.126762 7 1 0 1.325682 -1.341052 1.314378 8 6 0 -0.725140 1.146968 -0.287570 9 1 0 -1.202556 2.088392 -0.035032 10 1 0 -0.678379 1.079789 -1.368683 11 6 0 -1.525804 0.000609 0.276872 12 1 0 -1.919681 0.151463 1.267588 13 1 0 -2.263330 -1.951399 0.126759 14 1 0 -1.325481 -1.341247 -1.314381 15 6 0 -1.715698 -1.150187 -0.332377 16 6 0 1.715870 -1.149931 0.332375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084207 1.752332 0.000000 4 C 1.507912 2.135559 2.142571 0.000000 5 H 2.199199 2.441880 3.058192 1.076760 0.000000 6 H 3.483903 4.179872 3.733165 2.092084 2.416944 7 H 2.757892 3.662550 2.506613 2.091123 3.041023 8 C 1.560001 2.169217 2.171887 2.525961 2.990960 9 H 2.169217 2.405822 2.554371 3.443882 3.875305 10 H 2.171887 2.554371 3.055084 2.686002 2.760664 11 C 2.525961 3.443882 2.686002 3.101442 3.778810 12 H 2.990960 3.875305 2.760664 3.778810 4.600829 13 H 4.307707 5.323531 4.402702 4.281551 4.885164 14 H 3.600327 4.469226 4.132257 3.317746 3.572417 15 C 3.408608 4.374807 3.687503 3.440243 3.973094 16 C 2.502026 3.292434 2.668849 1.315894 2.072629 6 7 8 9 10 6 H 0.000000 7 H 1.824480 0.000000 8 C 4.307707 3.600327 0.000000 9 H 5.323532 4.469226 1.085348 0.000000 10 H 4.402702 4.132257 1.084207 1.752332 0.000000 11 C 4.281551 3.317747 1.507912 2.135559 2.142571 12 H 4.885165 3.572418 2.199199 2.441880 3.058192 13 H 4.534045 3.829357 3.483903 4.179872 3.733165 14 H 3.829356 3.733502 2.757892 3.662550 2.506613 15 C 4.064316 3.463846 2.502026 3.292434 2.668849 16 C 1.073615 1.073827 3.408608 4.374807 3.687503 11 12 13 14 15 11 C 0.000000 12 H 1.076760 0.000000 13 H 2.092084 2.416944 0.000000 14 H 2.091123 3.041023 1.824480 0.000000 15 C 1.315894 2.072629 1.073615 1.073827 0.000000 16 C 3.440243 3.973095 4.064316 3.463845 3.495363 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): 4.9391209 2.7876760 2.0168103 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 222.6391913774 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) = -231.689824784 A.U. after 9 cycles Convg = 0.9695D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-15 1.53D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119682 -0.000395161 0.000323679 2 1 -0.000033190 -0.000049662 0.000087007 3 1 -0.000040090 -0.000076940 -0.000016708 4 6 0.000400151 -0.000109677 0.000148787 5 1 -0.000045051 -0.000002412 0.000030225 6 1 0.000171792 0.000097125 -0.000000139 7 1 0.000241468 0.000039920 -0.000020708 8 6 0.000119742 -0.000395144 -0.000323680 9 1 0.000033198 -0.000049657 -0.000087007 10 1 0.000040102 -0.000076934 0.000016708 11 6 -0.000400132 -0.000109739 -0.000148786 12 1 0.000045052 -0.000002405 -0.000030225 13 1 -0.000171807 0.000097099 0.000000139 14 1 -0.000241475 0.000039885 0.000020708 15 6 -0.001772640 0.000496720 -0.000090546 16 6 0.001772563 0.000496983 0.000090546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772640 RMS 0.000407629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.79927 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723092 1.140958 0.291708 2 1 0 1.199578 2.085242 0.047949 3 1 0 0.670993 1.066593 1.372121 4 6 0 1.530969 0.001368 -0.276009 5 1 0 1.912982 0.153976 -1.271161 6 1 0 2.297073 -1.939490 -0.126845 7 1 0 1.365834 -1.337367 1.322055 8 6 0 -0.723263 1.140851 -0.291706 9 1 0 -1.199889 2.085063 -0.047945 10 1 0 -0.671152 1.066496 -1.372119 11 6 0 -1.530969 0.001139 0.276009 12 1 0 -1.913006 0.153689 1.271161 13 1 0 -2.296784 -1.939833 0.126841 14 1 0 -1.365634 -1.337568 -1.322058 15 6 0 -1.742911 -1.144673 -0.335256 16 6 0 1.743082 -1.144414 0.335254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085416 0.000000 3 H 1.084222 1.752278 0.000000 4 C 1.507858 2.134783 2.142568 0.000000 5 H 2.198302 2.445155 3.059796 1.076825 0.000000 6 H 3.484504 4.175346 3.731966 2.091912 2.416524 7 H 2.759860 3.655849 2.502865 2.091241 3.041093 8 C 1.559588 2.168999 2.172047 2.525911 2.980443 9 H 2.168999 2.401382 2.560092 3.442584 3.862036 10 H 2.172047 2.560092 3.054867 2.680540 2.742378 11 C 2.525911 3.442584 2.680540 3.111300 3.778610 12 H 2.980443 3.862036 2.742378 3.778610 4.593646 13 H 4.317187 5.332166 4.404205 4.310712 4.905158 14 H 3.620789 4.491420 4.145653 3.358165 3.602307 15 C 3.420288 4.386050 3.692123 3.469180 3.990985 16 C 2.503038 3.287646 2.667024 1.315846 2.072499 6 7 8 9 10 6 H 0.000000 7 H 1.824574 0.000000 8 C 4.317188 3.620789 0.000000 9 H 5.332166 4.491421 1.085416 0.000000 10 H 4.404205 4.145654 1.084222 1.752278 0.000000 11 C 4.310712 3.358166 1.507858 2.134783 2.142568 12 H 4.905158 3.602308 2.198302 2.445155 3.059795 13 H 4.600856 3.899522 3.484504 4.175346 3.731966 14 H 3.899521 3.801612 2.759860 3.655850 2.502865 15 C 4.122698 3.528188 2.503038 3.287646 2.667024 16 C 1.073587 1.073929 3.420288 4.386051 3.692123 11 12 13 14 15 11 C 0.000000 12 H 1.076825 0.000000 13 H 2.091912 2.416524 0.000000 14 H 2.091241 3.041093 1.824574 0.000000 15 C 1.315846 2.072499 1.073587 1.073929 0.000000 16 C 3.469180 3.990986 4.122698 3.528187 3.549891 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): 4.9738554 2.7395281 1.9990047 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 222.2959402121 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) = -231.690089168 A.U. after 10 cycles Convg = 0.1965D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.96D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-15 1.53D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079627 -0.000324925 0.000217899 2 1 -0.000024844 -0.000040375 0.000058975 3 1 -0.000025702 -0.000056725 -0.000014094 4 6 0.000316617 -0.000175055 0.000124406 5 1 -0.000047742 -0.000021647 0.000036261 6 1 0.000139697 0.000080569 0.000005288 7 1 0.000209948 0.000053202 -0.000027616 8 6 0.000079676 -0.000324913 -0.000217900 9 1 0.000024850 -0.000040372 -0.000058976 10 1 0.000025711 -0.000056721 0.000014094 11 6 -0.000316589 -0.000175104 -0.000124405 12 1 0.000047746 -0.000021641 -0.000036261 13 1 -0.000139709 0.000080549 -0.000005288 14 1 -0.000209957 0.000053171 0.000027616 15 6 -0.001457907 0.000484885 -0.000119951 16 6 0.001457833 0.000485101 0.000119952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457907 RMS 0.000339628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11351 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721610 1.135006 0.294831 2 1 0 1.197210 2.081576 0.057993 3 1 0 0.665606 1.054912 1.374658 4 6 0 1.535498 0.001078 -0.275496 5 1 0 1.904296 0.153379 -1.275740 6 1 0 2.329699 -1.928191 -0.125094 7 1 0 1.407396 -1.331038 1.331648 8 6 0 -0.721779 1.134899 -0.294829 9 1 0 -1.197520 2.081397 -0.057989 10 1 0 -0.665763 1.054816 -1.374656 11 6 0 -1.535498 0.000848 0.275496 12 1 0 -1.904320 0.153093 1.275740 13 1 0 -2.329411 -1.928539 0.125090 14 1 0 -1.407198 -1.331246 -1.331651 15 6 0 -1.770132 -1.138573 -0.339330 16 6 0 1.770302 -1.138310 0.339328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084241 1.752212 0.000000 4 C 1.507806 2.134040 2.142495 0.000000 5 H 2.197506 2.448828 3.061327 1.076893 0.000000 6 H 3.485034 4.170645 3.730598 2.091758 2.416172 7 H 2.761642 3.648604 2.498972 2.091376 3.041197 8 C 1.559188 2.168686 2.172192 2.526108 2.970158 9 H 2.168686 2.397537 2.564642 3.441573 3.849862 10 H 2.172192 2.564642 3.054713 2.676578 2.725358 11 C 2.526108 3.441573 2.676578 3.120033 3.776478 12 H 2.970158 3.849862 2.725359 3.776478 4.584279 13 H 4.326990 5.340653 4.408234 4.338364 4.921482 14 H 3.641381 4.512360 4.161054 3.398530 3.629494 15 C 3.432215 4.396856 3.698912 3.497151 4.005924 16 C 2.503937 3.282567 2.665048 1.315806 2.072405 6 7 8 9 10 6 H 0.000000 7 H 1.824646 0.000000 8 C 4.326990 3.641382 0.000000 9 H 5.340653 4.512361 1.085487 0.000000 10 H 4.408234 4.161054 1.084241 1.752212 0.000000 11 C 4.338365 3.398530 1.507806 2.134040 2.142495 12 H 4.921483 3.629495 2.197506 2.448828 3.061327 13 H 4.665822 3.971967 3.485034 4.170645 3.730598 14 H 3.971966 3.874932 2.761642 3.648604 2.498972 15 C 4.180670 3.595261 2.503937 3.282567 2.665048 16 C 1.073557 1.074031 3.432215 4.396856 3.698913 11 12 13 14 15 11 C 0.000000 12 H 1.076893 0.000000 13 H 2.091758 2.416172 0.000000 14 H 2.091376 3.041197 1.824646 0.000000 15 C 1.315806 2.072405 1.073557 1.074031 0.000000 16 C 3.497151 4.005925 4.180670 3.595260 3.604893 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): 5.0098417 2.6926158 1.9816154 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 221.9619191535 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) = -231.690307684 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-15 1.51D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046928 -0.000261206 0.000129711 2 1 -0.000016242 -0.000030150 0.000035032 3 1 -0.000014309 -0.000039092 -0.000009581 4 6 0.000244110 -0.000239165 0.000104542 5 1 -0.000052299 -0.000040860 0.000048217 6 1 0.000113064 0.000063890 0.000008825 7 1 0.000184483 0.000067275 -0.000041011 8 6 0.000046967 -0.000261200 -0.000129711 9 1 0.000016247 -0.000030147 -0.000035032 10 1 0.000014315 -0.000039090 0.000009580 11 6 -0.000244074 -0.000239203 -0.000104542 12 1 0.000052306 -0.000040852 -0.000048217 13 1 -0.000113074 0.000063873 -0.000008825 14 1 -0.000184494 0.000067247 0.000041012 15 6 -0.001181329 0.000479253 -0.000142936 16 6 0.001181257 0.000479428 0.000142936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181329 RMS 0.000283488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 9.42768 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720595 1.129369 0.296767 2 1 0 1.195332 2.077613 0.064579 3 1 0 0.662364 1.045337 1.376203 4 6 0 1.539118 -0.000223 -0.275399 5 1 0 1.893011 0.149305 -1.281510 6 1 0 2.360995 -1.917424 -0.121240 7 1 0 1.450422 -1.321562 1.343458 8 6 0 -0.720764 1.129262 -0.296765 9 1 0 -1.195642 2.077435 -0.064575 10 1 0 -0.662520 1.045241 -1.376201 11 6 0 -1.539118 -0.000453 0.275399 12 1 0 -1.893034 0.149020 1.281510 13 1 0 -2.360709 -1.917776 0.121236 14 1 0 -1.450225 -1.321776 -1.343461 15 6 0 -1.797128 -1.131858 -0.344778 16 6 0 1.797296 -1.131591 0.344776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084267 1.752143 0.000000 4 C 1.507758 2.133349 2.142355 0.000000 5 H 2.196826 2.452974 3.062810 1.076967 0.000000 6 H 3.485483 4.165767 3.729026 2.091627 2.415906 7 H 2.763200 3.640740 2.494859 2.091531 3.041347 8 C 1.558780 2.168262 2.172304 2.526512 2.960044 9 H 2.168262 2.394459 2.567733 3.440933 3.839061 10 H 2.172304 2.567733 3.054676 2.674317 2.709688 11 C 2.526512 3.440933 2.674317 3.127126 3.771724 12 H 2.960044 3.839062 2.709688 3.771725 4.572003 13 H 4.337089 5.348997 4.415196 4.363826 4.933017 14 H 3.662092 4.531819 4.178855 3.438521 3.653101 15 C 3.444366 4.407163 3.708241 3.523627 4.016960 16 C 2.504702 3.277172 2.662880 1.315775 2.072356 6 7 8 9 10 6 H 0.000000 7 H 1.824701 0.000000 8 C 4.337090 3.662092 0.000000 9 H 5.348997 4.531820 1.085565 0.000000 10 H 4.415196 4.178855 1.084267 1.752143 0.000000 11 C 4.363827 3.438521 1.507758 2.133349 2.142355 12 H 4.933018 3.653101 2.196826 2.452974 3.062810 13 H 4.727926 4.046483 3.485483 4.165767 3.729026 14 H 4.046483 3.953895 2.763200 3.640741 2.494859 15 C 4.237578 3.665066 2.504702 3.277172 2.662880 16 C 1.073527 1.074140 3.444366 4.407163 3.708242 11 12 13 14 15 11 C 0.000000 12 H 1.076967 0.000000 13 H 2.091627 2.415906 0.000000 14 H 2.091531 3.041347 1.824701 0.000000 15 C 1.315775 2.072356 1.073527 1.074140 0.000000 16 C 3.523627 4.016961 4.237578 3.665066 3.659968 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): 5.0466357 2.6474749 1.9648933 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 221.6417010180 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) = -231.690488676 A.U. after 10 cycles Convg = 0.1988D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-15 1.49D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022008 -0.000204883 0.000060225 2 1 -0.000008557 -0.000020450 0.000015807 3 1 -0.000005736 -0.000024420 -0.000005116 4 6 0.000186119 -0.000300363 0.000089981 5 1 -0.000058850 -0.000059932 0.000069207 6 1 0.000091740 0.000047787 0.000011047 7 1 0.000165558 0.000082270 -0.000064123 8 6 0.000022039 -0.000204881 -0.000060226 9 1 0.000008560 -0.000020449 -0.000015807 10 1 0.000005740 -0.000024419 0.000005116 11 6 -0.000186074 -0.000300392 -0.000089981 12 1 0.000058860 -0.000059923 -0.000069208 13 1 -0.000091747 0.000047773 -0.000011047 14 1 -0.000165571 0.000082246 0.000064124 15 6 -0.000944013 0.000479948 -0.000158277 16 6 0.000943940 0.000480088 0.000158278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944013 RMS 0.000240482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74176 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720095 1.124204 0.297412 2 1 0 1.194107 2.073415 0.067296 3 1 0 0.661446 1.038290 1.376715 4 6 0 1.541590 -0.002672 -0.275733 5 1 0 1.878726 0.141279 -1.288477 6 1 0 2.390407 -1.907451 -0.115180 7 1 0 1.494711 -1.308623 1.357518 8 6 0 -0.720262 1.124097 -0.297409 9 1 0 -1.194416 2.073237 -0.067292 10 1 0 -0.661601 1.038194 -1.376713 11 6 0 -1.541589 -0.002902 0.275733 12 1 0 -1.878747 0.140996 1.288477 13 1 0 -2.390122 -1.907807 0.115176 14 1 0 -1.494516 -1.308843 -1.357520 15 6 0 -1.823563 -1.124551 -0.351643 16 6 0 1.823731 -1.124280 0.351641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085653 0.000000 3 H 1.084304 1.752082 0.000000 4 C 1.507713 2.132733 2.142157 0.000000 5 H 2.196272 2.457636 3.064253 1.077048 0.000000 6 H 3.485844 4.160736 3.727256 2.091519 2.415727 7 H 2.764508 3.632247 2.490521 2.091701 3.041541 8 C 1.558345 2.167724 2.172365 2.527064 2.950066 9 H 2.167724 2.392312 2.569143 3.440723 3.829877 10 H 2.172365 2.569143 3.054802 2.673874 2.695459 11 C 2.527064 3.440723 2.673874 3.132109 3.763788 12 H 2.950066 3.829877 2.695459 3.763788 4.556237 13 H 4.347385 5.357157 4.425272 4.386423 4.938832 14 H 3.682800 4.549556 4.199195 3.477683 3.672380 15 C 3.456641 4.416881 3.720265 3.548046 4.023298 16 C 2.505321 3.271473 2.660524 1.315753 2.072354 6 7 8 9 10 6 H 0.000000 7 H 1.824748 0.000000 8 C 4.347385 3.682800 0.000000 9 H 5.357157 4.549557 1.085653 0.000000 10 H 4.425273 4.199196 1.084304 1.752082 0.000000 11 C 4.386424 3.477684 1.507713 2.132733 2.142157 12 H 4.938832 3.672381 2.196272 2.457636 3.064253 13 H 4.786076 4.122422 3.485844 4.160736 3.727257 14 H 4.122422 4.038181 2.764508 3.632247 2.490521 15 C 4.292597 3.737119 2.505321 3.271473 2.660524 16 C 1.073499 1.074255 3.456642 4.416881 3.720265 11 12 13 14 15 11 C 0.000000 12 H 1.077048 0.000000 13 H 2.091519 2.415727 0.000000 14 H 2.091701 3.041541 1.824748 0.000000 15 C 1.315753 2.072354 1.073499 1.074255 0.000000 16 C 3.548046 4.023299 4.292597 3.737119 3.714480 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): 5.0836797 2.6047393 1.9491151 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 221.3407742424 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) = -231.690640492 A.U. after 10 cycles Convg = 0.2178D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-15 1.46D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004255 -0.000156533 0.000009135 2 1 -0.000003165 -0.000013258 0.000001692 3 1 0.000000557 -0.000012980 -0.000003078 4 6 0.000144933 -0.000354696 0.000080262 5 1 -0.000066914 -0.000077946 0.000100417 6 1 0.000074992 0.000033492 0.000013073 7 1 0.000152821 0.000097420 -0.000097967 8 6 0.000004279 -0.000156533 -0.000009136 9 1 0.000003167 -0.000013258 -0.000001692 10 1 -0.000000555 -0.000012980 0.000003077 11 6 -0.000144880 -0.000354719 -0.000080262 12 1 0.000066926 -0.000077936 -0.000100418 13 1 -0.000074997 0.000033481 -0.000013073 14 1 -0.000152837 0.000097397 0.000097968 15 6 -0.000747172 0.000484470 -0.000166329 16 6 0.000747099 0.000484580 0.000166330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747172 RMS 0.000211036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 10.05577 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720098 1.119615 0.296789 2 1 0 1.193608 2.069054 0.066111 3 1 0 0.662795 1.033946 1.376234 4 6 0 1.542799 -0.006291 -0.276435 5 1 0 1.861412 0.129221 -1.296404 6 1 0 2.417523 -1.898446 -0.107059 7 1 0 1.539823 -1.292248 1.373489 8 6 0 -0.720265 1.119508 -0.296787 9 1 0 -1.193917 2.068876 -0.066107 10 1 0 -0.662950 1.033850 -1.376232 11 6 0 -1.542798 -0.006521 0.276435 12 1 0 -1.861431 0.128941 1.296404 13 1 0 -2.417240 -1.898807 0.107055 14 1 0 -1.539631 -1.292475 -1.373491 15 6 0 -1.849109 -1.116732 -0.359778 16 6 0 1.849276 -1.116457 0.359776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085753 0.000000 3 H 1.084354 1.752036 0.000000 4 C 1.507676 2.132212 2.141919 0.000000 5 H 2.195846 2.462795 3.065649 1.077132 0.000000 6 H 3.486120 4.155600 3.725339 2.091431 2.415623 7 H 2.765559 3.623182 2.486034 2.091876 3.041763 8 C 1.557875 2.167081 2.172366 2.527705 2.940230 9 H 2.167081 2.391183 2.568814 3.440954 3.822424 10 H 2.172366 2.568814 3.055105 2.675214 2.682746 11 C 2.527705 3.440954 2.675214 3.134736 3.752451 12 H 2.940230 3.822424 2.682746 3.752451 4.536762 13 H 4.357723 5.365055 4.438296 4.405744 4.938568 14 H 3.703294 4.565405 4.221837 3.515561 3.687038 15 C 3.468884 4.425917 3.734812 3.570023 4.024629 16 C 2.505799 3.265520 2.658037 1.315737 2.072388 6 7 8 9 10 6 H 0.000000 7 H 1.824789 0.000000 8 C 4.357723 3.703294 0.000000 9 H 5.365055 4.565405 1.085753 0.000000 10 H 4.438296 4.221837 1.084354 1.752036 0.000000 11 C 4.405745 3.515561 1.507676 2.132212 2.141919 12 H 4.938568 3.687039 2.195846 2.462795 3.065649 13 H 4.839501 4.198823 3.486120 4.155600 3.725339 14 H 4.198823 4.126613 2.765559 3.623182 2.486034 15 C 4.345008 3.810497 2.505799 3.265520 2.658037 16 C 1.073474 1.074373 3.468884 4.425917 3.734812 11 12 13 14 15 11 C 0.000000 12 H 1.077132 0.000000 13 H 2.091431 2.415623 0.000000 14 H 2.091876 3.041763 1.824789 0.000000 15 C 1.315737 2.072388 1.073474 1.074373 0.000000 16 C 3.570023 4.024629 4.345008 3.810497 3.767733 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): 5.1205012 2.5649135 1.9344810 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 221.0636706736 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) = -231.690770726 A.U. after 10 cycles Convg = 0.2473D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-15 1.41D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007738 -0.000116408 -0.000025307 2 1 -0.000000956 -0.000010143 -0.000007394 3 1 0.000005231 -0.000004781 -0.000005084 4 6 0.000119676 -0.000397147 0.000074199 5 1 -0.000075121 -0.000093176 0.000139091 6 1 0.000061702 0.000022337 0.000015893 7 1 0.000144640 0.000110902 -0.000139357 8 6 -0.000007721 -0.000116410 0.000025307 9 1 0.000000958 -0.000010143 0.000007394 10 1 -0.000005230 -0.000004781 0.000005084 11 6 -0.000119616 -0.000397166 -0.000074200 12 1 0.000075135 -0.000093165 -0.000139091 13 1 -0.000061706 0.000022327 -0.000015893 14 1 -0.000144657 0.000110881 0.000139358 15 6 -0.000590668 0.000488393 -0.000168454 16 6 0.000590595 0.000488480 0.000168455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590668 RMS 0.000193510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.36974 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720533 1.115609 0.295064 2 1 0 1.193788 2.064580 0.061438 3 1 0 0.666104 1.032146 1.374891 4 6 0 1.542803 -0.010974 -0.277374 5 1 0 1.841424 0.113493 -1.304853 6 1 0 2.442262 -1.890419 -0.097245 7 1 0 1.585268 -1.272808 1.390740 8 6 0 -0.720700 1.115502 -0.295062 9 1 0 -1.194095 2.064402 -0.061434 10 1 0 -0.666258 1.032050 -1.374889 11 6 0 -1.542801 -0.011204 0.277374 12 1 0 -1.841441 0.113216 1.304853 13 1 0 -2.441980 -1.890783 0.097242 14 1 0 -1.585078 -1.273042 -1.390743 15 6 0 -1.873583 -1.108505 -0.368877 16 6 0 1.873748 -1.108226 0.368875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085862 0.000000 3 H 1.084415 1.752007 0.000000 4 C 1.507648 2.131789 2.141653 0.000000 5 H 2.195534 2.468385 3.066974 1.077210 0.000000 6 H 3.486325 4.150407 3.723346 2.091360 2.415571 7 H 2.766371 3.613649 2.481517 2.092041 3.041984 8 C 1.557370 2.166356 2.172306 2.528380 2.930560 9 H 2.166356 2.391042 2.566889 3.441573 3.816611 10 H 2.172306 2.566889 3.055564 2.678131 2.671539 11 C 2.528380 3.441573 2.678131 3.135075 3.737910 12 H 2.930560 3.816611 2.671539 3.737910 4.513764 13 H 4.367953 5.372614 4.453772 4.421822 4.932600 14 H 3.723364 4.579371 4.246226 3.551907 3.697401 15 C 3.480939 4.434230 3.751416 3.589518 4.021269 16 C 2.506152 3.259380 2.655497 1.315722 2.072440 6 7 8 9 10 6 H 0.000000 7 H 1.824824 0.000000 8 C 4.367953 3.723364 0.000000 9 H 5.372614 4.579371 1.085862 0.000000 10 H 4.453772 4.246227 1.084415 1.752007 0.000000 11 C 4.421822 3.551907 1.507648 2.131789 2.141653 12 H 4.932600 3.697401 2.195534 2.468385 3.066974 13 H 4.888112 4.274781 3.486325 4.150407 3.723346 14 H 4.274781 4.217552 2.766371 3.613649 2.481517 15 C 4.394506 3.884186 2.506152 3.259380 2.655497 16 C 1.073453 1.074484 3.480939 4.434230 3.751416 11 12 13 14 15 11 C 0.000000 12 H 1.077210 0.000000 13 H 2.091360 2.415571 0.000000 14 H 2.092041 3.041984 1.824824 0.000000 15 C 1.315722 2.072440 1.073453 1.074484 0.000000 16 C 3.589518 4.021269 4.394506 3.884185 3.819262 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): 5.1569459 2.5281417 1.9210232 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 220.8120910569 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) = -231.690885496 A.U. after 10 cycles Convg = 0.2635D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.35D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015571 -0.000084554 -0.000046228 2 1 -0.000001636 -0.000011059 -0.000012234 3 1 0.000008743 0.000000555 -0.000010716 4 6 0.000106667 -0.000424849 0.000070821 5 1 -0.000081587 -0.000103985 0.000179234 6 1 0.000050963 0.000014906 0.000019630 7 1 0.000138532 0.000120749 -0.000181851 8 6 -0.000015558 -0.000084557 0.000046227 9 1 0.000001638 -0.000011059 0.000012234 10 1 -0.000008743 0.000000554 0.000010716 11 6 -0.000106603 -0.000424866 -0.000070822 12 1 0.000081603 -0.000103973 -0.000179234 13 1 -0.000050965 0.000014899 -0.000019630 14 1 -0.000138551 0.000120728 0.000181852 15 6 -0.000471410 0.000488221 -0.000166024 16 6 0.000471337 0.000488290 0.000166025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488290 RMS 0.000184241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 10.68390 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721297 1.112105 0.292484 2 1 0 1.194512 2.060008 0.053971 3 1 0 0.670919 1.032468 1.372862 4 6 0 1.541792 -0.016539 -0.278389 5 1 0 1.819312 0.094713 -1.313341 6 1 0 2.464892 -1.883220 -0.086191 7 1 0 1.630721 -1.250837 1.408575 8 6 0 -0.721462 1.111998 -0.292482 9 1 0 -1.194819 2.059830 -0.053967 10 1 0 -0.671073 1.032370 -1.372860 11 6 0 -1.541789 -0.016770 0.278389 12 1 0 -1.819327 0.094439 1.313342 13 1 0 -2.464611 -1.883587 0.086187 14 1 0 -1.630534 -1.251078 -1.408578 15 6 0 -1.897018 -1.099951 -0.378590 16 6 0 1.897182 -1.099669 0.378588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085975 0.000000 3 H 1.084479 1.751987 0.000000 4 C 1.507629 2.131459 2.141370 0.000000 5 H 2.195313 2.474329 3.068204 1.077274 0.000000 6 H 3.486472 4.145185 3.721344 2.091303 2.415552 7 H 2.766985 3.603738 2.477090 2.092188 3.042187 8 C 1.556836 2.165574 2.172193 2.529054 2.921054 9 H 2.165574 2.391767 2.563649 3.442486 3.812177 10 H 2.172193 2.563649 3.056130 2.682322 2.661722 11 C 2.529054 3.442486 2.682322 3.133445 3.720624 12 H 2.921054 3.812177 2.661722 3.720624 4.487667 13 H 4.377983 5.379792 4.471069 4.435093 4.921824 14 H 3.742906 4.591647 4.271729 3.586790 3.704276 15 C 3.492722 4.441848 3.769496 3.606832 4.013988 16 C 2.506405 3.253104 2.652981 1.315710 2.072496 6 7 8 9 10 6 H 0.000000 7 H 1.824849 0.000000 8 C 4.377983 3.742907 0.000000 9 H 5.379792 4.591647 1.085975 0.000000 10 H 4.471069 4.271729 1.084479 1.751987 0.000000 11 C 4.435093 3.586790 1.507629 2.131459 2.141370 12 H 4.921824 3.704276 2.195313 2.474329 3.068204 13 H 4.932515 4.349807 3.486472 4.145185 3.721344 14 H 4.349807 4.309540 2.766985 3.603738 2.477090 15 C 4.441313 3.957483 2.506405 3.253104 2.652981 16 C 1.073436 1.074582 3.492722 4.441848 3.769496 11 12 13 14 15 11 C 0.000000 12 H 1.077274 0.000000 13 H 2.091303 2.415552 0.000000 14 H 2.092188 3.042187 1.824849 0.000000 15 C 1.315710 2.072496 1.073436 1.074582 0.000000 16 C 3.606832 4.013988 4.441313 3.957483 3.869015 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): 5.1932629 2.4941558 1.9085953 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 220.5843501613 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) = -231.690989214 A.U. after 10 cycles Convg = 0.2625D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 3.95D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-15 1.32D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020501 -0.000060552 -0.000057405 2 1 -0.000003982 -0.000014467 -0.000014089 3 1 0.000011273 0.000003692 -0.000017984 4 6 0.000101793 -0.000439426 0.000069841 5 1 -0.000084988 -0.000109954 0.000215609 6 1 0.000042348 0.000010703 0.000023627 7 1 0.000132424 0.000126175 -0.000220032 8 6 -0.000020493 -0.000060555 0.000057405 9 1 0.000003984 -0.000014466 0.000014089 10 1 -0.000011273 0.000003691 0.000017984 11 6 -0.000101728 -0.000439442 -0.000069842 12 1 0.000085004 -0.000109941 -0.000215609 13 1 -0.000042350 0.000010697 -0.000023627 14 1 -0.000132443 0.000126155 0.000220033 15 6 -0.000382846 0.000483816 -0.000159875 16 6 0.000382774 0.000483872 0.000159875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483872 RMS 0.000179461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99810 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722281 1.108977 0.289305 2 1 0 1.195622 2.055331 0.044460 3 1 0 0.676783 1.034407 1.370326 4 6 0 1.540002 -0.022793 -0.279335 5 1 0 1.795657 0.073551 -1.321441 6 1 0 2.485838 -1.876632 -0.074318 7 1 0 1.675997 -1.226877 1.426382 8 6 0 -0.722446 1.108870 -0.289303 9 1 0 -1.195928 2.055153 -0.044456 10 1 0 -0.676937 1.034308 -1.370324 11 6 0 -1.539998 -0.023023 0.279335 12 1 0 -1.795668 0.073281 1.321441 13 1 0 -2.485558 -1.877003 0.074315 14 1 0 -1.675814 -1.227125 -1.426385 15 6 0 -1.919569 -1.091130 -0.388603 16 6 0 1.919732 -1.090844 0.388601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086089 0.000000 3 H 1.084544 1.751971 0.000000 4 C 1.507621 2.131206 2.141075 0.000000 5 H 2.195164 2.480560 3.069321 1.077324 0.000000 6 H 3.486576 4.139940 3.719385 2.091257 2.415550 7 H 2.767442 3.593517 2.472848 2.092316 3.042362 8 C 1.556285 2.164757 2.172039 2.529709 2.911707 9 H 2.164757 2.393203 2.559409 3.443594 3.808808 10 H 2.172039 2.559409 3.056749 2.687478 2.653142 11 C 2.529709 3.443594 2.687478 3.130258 3.701136 12 H 2.911707 3.808808 2.653142 3.701136 4.458973 13 H 4.387770 5.386578 4.489582 4.446155 4.907301 14 H 3.761890 4.602504 4.297770 3.620443 3.708622 15 C 3.504197 4.448840 3.788506 3.622418 4.003695 16 C 2.506584 3.246720 2.650547 1.315700 2.072548 6 7 8 9 10 6 H 0.000000 7 H 1.824864 0.000000 8 C 4.387770 3.761890 0.000000 9 H 5.386578 4.602504 1.086089 0.000000 10 H 4.489582 4.297770 1.084544 1.751971 0.000000 11 C 4.446155 3.620443 1.507621 2.131206 2.141075 12 H 4.907301 3.708623 2.195164 2.480560 3.069321 13 H 4.973618 4.423719 3.486576 4.139940 3.719385 14 H 4.423719 4.401467 2.767442 3.593517 2.472848 15 C 4.485912 4.029975 2.506584 3.246720 2.650547 16 C 1.073421 1.074664 3.504197 4.448840 3.788506 11 12 13 14 15 11 C 0.000000 12 H 1.077324 0.000000 13 H 2.091257 2.415550 0.000000 14 H 2.092316 3.042362 1.824864 0.000000 15 C 1.315700 2.072548 1.073421 1.074664 0.000000 16 C 3.622418 4.003695 4.485912 4.029974 3.917178 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): 5.2299129 2.4625018 1.8969737 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 220.3770548843 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) = -231.691084635 A.U. after 10 cycles Convg = 0.2509D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-15 1.35D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023370 -0.000043337 -0.000062243 2 1 -0.000006753 -0.000018611 -0.000014159 3 1 0.000012903 0.000005319 -0.000024924 4 6 0.000101619 -0.000444004 0.000070851 5 1 -0.000084947 -0.000111571 0.000245279 6 1 0.000035634 0.000008692 0.000027155 7 1 0.000125165 0.000127389 -0.000250961 8 6 -0.000023364 -0.000043341 0.000062243 9 1 0.000006756 -0.000018610 0.000014159 10 1 -0.000012904 0.000005317 0.000024924 11 6 -0.000101553 -0.000444020 -0.000070852 12 1 0.000084964 -0.000111558 -0.000245279 13 1 -0.000035635 0.000008687 -0.000027155 14 1 -0.000125184 0.000127370 0.000250962 15 6 -0.000317289 0.000476116 -0.000150815 16 6 0.000317218 0.000476163 0.000150816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476163 RMS 0.000176432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 11.31229 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723398 1.106100 0.285738 2 1 0 1.196980 2.050527 0.033534 3 1 0 0.683317 1.037511 1.367431 4 6 0 1.537649 -0.029572 -0.280099 5 1 0 1.770934 0.050565 -1.328839 6 1 0 2.505550 -1.870437 -0.061948 7 1 0 1.721052 -1.201357 1.443721 8 6 0 -0.723563 1.105993 -0.285735 9 1 0 -1.197286 2.050349 -0.033530 10 1 0 -0.683472 1.037411 -1.367429 11 6 0 -1.537645 -0.029802 0.280098 12 1 0 -1.770941 0.050298 1.328839 13 1 0 -2.505271 -1.870810 0.061945 14 1 0 -1.720873 -1.201611 -1.443723 15 6 0 -1.941441 -1.082066 -0.398684 16 6 0 1.941602 -1.081777 0.398682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086199 0.000000 3 H 1.084607 1.751951 0.000000 4 C 1.507623 2.131017 2.140772 0.000000 5 H 2.195073 2.487033 3.070317 1.077358 0.000000 6 H 3.486649 4.134662 3.717501 2.091220 2.415558 7 H 2.767779 3.583020 2.468855 2.092432 3.042513 8 C 1.555724 2.163923 2.171856 2.530340 2.902501 9 H 2.163923 2.395205 2.554447 3.444813 3.806217 10 H 2.171856 2.554447 3.057379 2.693347 2.645650 11 C 2.530340 3.444813 2.693347 3.125901 3.679923 12 H 2.902501 3.806217 2.645650 3.679923 4.428108 13 H 4.397316 5.392992 4.508849 4.455599 4.889979 14 H 3.780348 4.612218 4.323931 3.653172 3.711315 15 C 3.515376 4.455293 3.808033 3.636739 3.991211 16 C 2.506708 3.240235 2.648233 1.315696 2.072596 6 7 8 9 10 6 H 0.000000 7 H 1.824868 0.000000 8 C 4.397316 3.780348 0.000000 9 H 5.392992 4.612218 1.086199 0.000000 10 H 4.508849 4.323931 1.084607 1.751951 0.000000 11 C 4.455599 3.653172 1.507623 2.131017 2.140772 12 H 4.889979 3.711315 2.195073 2.487033 3.070317 13 H 5.012353 4.496585 3.486649 4.134662 3.717501 14 H 4.496585 4.492681 2.767779 3.583020 2.468855 15 C 4.528868 4.101529 2.506708 3.240235 2.648233 16 C 1.073407 1.074732 3.515376 4.455293 3.808033 11 12 13 14 15 11 C 0.000000 12 H 1.077358 0.000000 13 H 2.091220 2.415558 0.000000 14 H 2.092432 3.042513 1.824868 0.000000 15 C 1.315696 2.072596 1.073407 1.074732 0.000000 16 C 3.636739 3.991211 4.528868 4.101529 3.964065 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): 5.2674256 2.4326847 1.8859236 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 220.1862326173 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) = -231.691173403 A.U. after 10 cycles Convg = 0.2404D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-15 1.43D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024766 -0.000031334 -0.000063183 2 1 -0.000009242 -0.000022416 -0.000013269 3 1 0.000013758 0.000005982 -0.000030561 4 6 0.000104329 -0.000442425 0.000073557 5 1 -0.000081930 -0.000109924 0.000268447 6 1 0.000030509 0.000007924 0.000029840 7 1 0.000116533 0.000125360 -0.000275007 8 6 -0.000024762 -0.000031338 0.000063182 9 1 0.000009245 -0.000022414 0.000013269 10 1 -0.000013759 0.000005980 0.000030561 11 6 -0.000104263 -0.000442441 -0.000073557 12 1 0.000081946 -0.000109911 -0.000268448 13 1 -0.000030510 0.000007920 -0.000029840 14 1 -0.000116552 0.000125342 0.000275008 15 6 -0.000267032 0.000466828 -0.000139349 16 6 0.000266962 0.000466867 0.000139350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466867 RMS 0.000173909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 11.62646 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724587 1.103373 0.281936 2 1 0 1.198483 2.045573 0.021663 3 1 0 0.690249 1.041430 1.364286 4 6 0 1.534907 -0.036759 -0.280600 5 1 0 1.745498 0.026164 -1.335323 6 1 0 2.524407 -1.864454 -0.049298 7 1 0 1.765898 -1.174581 1.460297 8 6 0 -0.724752 1.103266 -0.281934 9 1 0 -1.198788 2.045394 -0.021659 10 1 0 -0.690404 1.041330 -1.364284 11 6 0 -1.534902 -0.036988 0.280600 12 1 0 -1.745502 0.025901 1.335323 13 1 0 -2.524129 -1.864831 0.049295 14 1 0 -1.765723 -1.174841 -1.460299 15 6 0 -1.962819 -1.072768 -0.408681 16 6 0 1.962979 -1.072477 0.408679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086305 0.000000 3 H 1.084664 1.751925 0.000000 4 C 1.507636 2.130880 2.140465 0.000000 5 H 2.195032 2.493722 3.071189 1.077381 0.000000 6 H 3.486699 4.129337 3.715712 2.091191 2.415574 7 H 2.768021 3.572256 2.465146 2.092539 3.042646 8 C 1.555163 2.163087 2.171656 2.530952 2.893426 9 H 2.163087 2.397662 2.548970 3.446085 3.804185 10 H 2.171656 2.548970 3.057988 2.699751 2.639132 11 C 2.530952 3.446085 2.699751 3.120685 3.657351 12 H 2.893426 3.804185 2.639132 3.657351 4.395388 13 H 4.406644 5.399061 4.528551 4.463905 4.870600 14 H 3.798327 4.621017 4.349935 3.685252 3.713046 15 C 3.526287 4.461287 3.827795 3.650180 3.977177 16 C 2.506791 3.233646 2.646059 1.315698 2.072644 6 7 8 9 10 6 H 0.000000 7 H 1.824867 0.000000 8 C 4.406644 3.798327 0.000000 9 H 5.399061 4.621017 1.086305 0.000000 10 H 4.528551 4.349935 1.084664 1.751925 0.000000 11 C 4.463905 3.685252 1.507636 2.130880 2.140465 12 H 4.870600 3.713046 2.195032 2.493722 3.071189 13 H 5.049498 4.568556 3.486699 4.129337 3.715712 14 H 4.568556 4.582820 2.768021 3.572256 2.465146 15 C 4.570681 4.172144 2.506791 3.233646 2.646059 16 C 1.073393 1.074787 3.526287 4.461287 3.827795 11 12 13 14 15 11 C 0.000000 12 H 1.077381 0.000000 13 H 2.091191 2.415574 0.000000 14 H 2.092539 3.042646 1.824867 0.000000 15 C 1.315698 2.072644 1.073393 1.074787 0.000000 16 C 3.650180 3.977177 4.570681 4.172144 4.009984 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): 5.3062834 2.4042853 1.8752482 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 220.0083798905 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) = -231.691256370 A.U. after 10 cycles Convg = 0.2369D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-15 1.50D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025100 -0.000022938 -0.000061673 2 1 -0.000011229 -0.000025487 -0.000011859 3 1 0.000013993 0.000006035 -0.000034737 4 6 0.000109006 -0.000437109 0.000077496 5 1 -0.000076602 -0.000105941 0.000286394 6 1 0.000026558 0.000007776 0.000031630 7 1 0.000106632 0.000120977 -0.000293617 8 6 -0.000025097 -0.000022942 0.000061673 9 1 0.000011232 -0.000025485 0.000011859 10 1 -0.000013994 0.000006033 0.000034737 11 6 -0.000108940 -0.000437125 -0.000077497 12 1 0.000076618 -0.000105929 -0.000286395 13 1 -0.000026560 0.000007772 -0.000031630 14 1 -0.000106650 0.000120960 0.000293617 15 6 -0.000225783 0.000456685 -0.000125827 16 6 0.000225715 0.000456718 0.000125828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456718 RMS 0.000171359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 11.94060 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725805 1.100718 0.278008 2 1 0 1.200059 2.040449 0.009178 3 1 0 0.697388 1.045912 1.360967 4 6 0 1.531903 -0.044269 -0.280787 5 1 0 1.719608 0.000642 -1.340752 6 1 0 2.542693 -1.858551 -0.036511 7 1 0 1.810555 -1.146759 1.475919 8 6 0 -0.725970 1.100610 -0.278006 9 1 0 -1.200363 2.040270 -0.009175 10 1 0 -0.697544 1.045811 -1.360965 11 6 0 -1.531897 -0.044498 0.280787 12 1 0 -1.719608 0.000383 1.340752 13 1 0 -2.542416 -1.858930 0.036508 14 1 0 -1.810384 -1.147026 -1.475921 15 6 0 -1.983850 -1.063240 -0.418493 16 6 0 1.984009 -1.062945 0.418491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086406 0.000000 3 H 1.084718 1.751889 0.000000 4 C 1.507661 2.130786 2.140156 0.000000 5 H 2.195038 2.500611 3.071939 1.077393 0.000000 6 H 3.486729 4.123949 3.714028 2.091169 2.415597 7 H 2.768181 3.561225 2.461739 2.092641 3.042767 8 C 1.554607 2.162257 2.171444 2.531550 2.884477 9 H 2.162257 2.400493 2.543127 3.447369 3.802553 10 H 2.171444 2.543127 3.058554 2.706565 2.633516 11 C 2.531550 3.447369 2.706565 3.114841 3.633691 12 H 2.884477 3.802553 2.633516 3.633691 4.361040 13 H 4.415780 5.404815 4.548476 4.471437 4.849712 14 H 3.815872 4.629069 4.375595 3.716894 3.714331 15 C 3.536956 4.466885 3.847601 3.663030 3.962071 16 C 2.506840 3.226943 2.644037 1.315709 2.072693 6 7 8 9 10 6 H 0.000000 7 H 1.824862 0.000000 8 C 4.415780 3.815872 0.000000 9 H 5.404815 4.629069 1.086406 0.000000 10 H 4.548476 4.375595 1.084718 1.751889 0.000000 11 C 4.471437 3.716894 1.507661 2.130786 2.140156 12 H 4.849712 3.714331 2.195038 2.500611 3.071939 13 H 5.085634 4.639769 3.486729 4.123949 3.714028 14 H 4.639769 4.671677 2.768181 3.561225 2.461739 15 C 4.611727 4.241849 2.506840 3.226943 2.644037 16 C 1.073380 1.074833 3.536956 4.466885 3.847601 11 12 13 14 15 11 C 0.000000 12 H 1.077393 0.000000 13 H 2.091169 2.415597 0.000000 14 H 2.092641 3.042767 1.824862 0.000000 15 C 1.315709 2.072693 1.073380 1.074833 0.000000 16 C 3.663030 3.962071 4.611727 4.241849 4.055175 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): 5.3468807 2.3769895 1.8648000 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 219.8407767184 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) = -231.691333800 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.55D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024642 -0.000016832 -0.000058446 2 1 -0.000012728 -0.000027785 -0.000010117 3 1 0.000013743 0.000005681 -0.000037640 4 6 0.000115224 -0.000429093 0.000082136 5 1 -0.000069503 -0.000100208 0.000300382 6 1 0.000023366 0.000007893 0.000032606 7 1 0.000095572 0.000114813 -0.000308190 8 6 -0.000024639 -0.000016836 0.000058446 9 1 0.000012732 -0.000027783 0.000010117 10 1 -0.000013743 0.000005679 0.000037640 11 6 -0.000115160 -0.000429110 -0.000082137 12 1 0.000069518 -0.000100197 -0.000300382 13 1 -0.000023367 0.000007889 -0.000032606 14 1 -0.000095589 0.000114798 0.000308190 15 6 -0.000188863 0.000445530 -0.000110412 16 6 0.000188797 0.000445558 0.000110413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445558 RMS 0.000168517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31461 NET REACTION COORDINATE UP TO THIS POINT = 12.25520 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727026 1.098073 0.274022 2 1 0 1.201662 2.035131 -0.003706 3 1 0 0.704614 1.050782 1.357526 4 6 0 1.528730 -0.052054 -0.280623 5 1 0 1.693418 -0.025832 -1.345036 6 1 0 2.560651 -1.852620 -0.023658 7 1 0 1.855103 -1.117996 1.490485 8 6 0 -0.727190 1.097966 -0.274020 9 1 0 -1.201966 2.034952 0.003710 10 1 0 -0.704770 1.050679 -1.357524 11 6 0 -1.528722 -0.052282 0.280623 12 1 0 -1.693414 -0.026087 1.345036 13 1 0 -2.560375 -1.853001 0.023655 14 1 0 -1.854936 -1.118270 -1.490487 15 6 0 -2.004673 -1.053464 -0.428069 16 6 0 2.004830 -1.053166 0.428067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086503 0.000000 3 H 1.084767 1.751842 0.000000 4 C 1.507698 2.130726 2.139847 0.000000 5 H 2.195092 2.507700 3.072568 1.077397 0.000000 6 H 3.486744 4.118477 3.712450 2.091155 2.415634 7 H 2.768267 3.549901 2.458638 2.092744 3.042884 8 C 1.554058 2.161439 2.171228 2.532146 2.875647 9 H 2.161439 2.403640 2.537016 3.448643 3.801210 10 H 2.171228 2.537016 3.059061 2.713717 2.628753 11 C 2.532146 3.448643 2.713717 3.108538 3.609108 12 H 2.875647 3.801210 2.628753 3.609108 4.325174 13 H 4.424764 5.410291 4.568514 4.478479 4.827693 14 H 3.833041 4.636513 4.400825 3.748304 3.715561 15 C 3.547426 4.472146 3.867355 3.675528 3.946231 16 C 2.506860 3.220106 2.642169 1.315728 2.072749 6 7 8 9 10 6 H 0.000000 7 H 1.824856 0.000000 8 C 4.424764 3.833041 0.000000 9 H 5.410291 4.636513 1.086503 0.000000 10 H 4.568514 4.400825 1.084767 1.751842 0.000000 11 C 4.478479 3.748304 1.507698 2.130726 2.139847 12 H 4.827693 3.715562 2.195092 2.507700 3.072568 13 H 5.121244 4.710443 3.486744 4.118477 3.712450 14 H 4.710443 4.759264 2.768267 3.549901 2.458638 15 C 4.652353 4.310788 2.506860 3.220106 2.642169 16 C 1.073368 1.074874 3.547426 4.472146 3.867355 11 12 13 14 15 11 C 0.000000 12 H 1.077397 0.000000 13 H 2.091155 2.415634 0.000000 14 H 2.092744 3.042884 1.824856 0.000000 15 C 1.315728 2.072749 1.073368 1.074874 0.000000 16 C 3.675528 3.946231 4.652353 4.310788 4.099889 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): 5.3896046 2.3505243 1.8544536 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 219.6810189263 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) = -231.691405597 A.U. after 10 cycles Convg = 0.2492D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-15 1.58D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023553 -0.000011953 -0.000053758 2 1 -0.000013871 -0.000029436 -0.000008069 3 1 0.000013107 0.000005019 -0.000039611 4 6 0.000123420 -0.000419556 0.000087283 5 1 -0.000061034 -0.000093202 0.000312321 6 1 0.000020575 0.000008079 0.000032890 7 1 0.000083435 0.000107372 -0.000320823 8 6 -0.000023551 -0.000011956 0.000053758 9 1 0.000013875 -0.000029434 0.000008069 10 1 -0.000013107 0.000005017 0.000039611 11 6 -0.000123357 -0.000419574 -0.000087284 12 1 0.000061048 -0.000093193 -0.000312321 13 1 -0.000020576 0.000008076 -0.000032890 14 1 -0.000083451 0.000107359 0.000320824 15 6 -0.000152253 0.000433680 -0.000092836 16 6 0.000152188 0.000433702 0.000092837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433702 RMS 0.000165602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.56948 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728227 1.095400 0.270045 2 1 0 1.203253 2.029621 -0.016779 3 1 0 0.711809 1.055887 1.354012 4 6 0 1.525473 -0.060047 -0.280083 5 1 0 1.667156 -0.053028 -1.348096 6 1 0 2.578399 -1.846597 -0.010841 7 1 0 1.899430 -1.088479 1.503863 8 6 0 -0.728390 1.095292 -0.270043 9 1 0 -1.203556 2.029441 0.016783 10 1 0 -0.711966 1.055783 -1.354011 11 6 0 -1.525465 -0.060275 0.280083 12 1 0 -1.667149 -0.053279 1.348096 13 1 0 -2.578124 -1.846981 0.010837 14 1 0 -1.899268 -1.088759 -1.503865 15 6 0 -2.025317 -1.043466 -0.437336 16 6 0 2.025473 -1.043164 0.437334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086594 0.000000 3 H 1.084811 1.751783 0.000000 4 C 1.507748 2.130696 2.139539 0.000000 5 H 2.195189 2.514962 3.073072 1.077392 0.000000 6 H 3.486744 4.112922 3.710983 2.091149 2.415679 7 H 2.768276 3.538299 2.455851 2.092840 3.042988 8 C 1.553521 2.160638 2.171009 2.532748 2.866963 9 H 2.160638 2.407043 2.530733 3.449883 3.800073 10 H 2.171009 2.530733 3.059497 2.721127 2.624828 11 C 2.532748 3.449883 2.721127 3.101936 3.583831 12 H 2.866963 3.800073 2.624828 3.583831 4.288011 13 H 4.433593 5.415498 4.588510 4.485229 4.804932 14 H 3.849810 4.643421 4.425460 3.779516 3.717040 15 C 3.557687 4.477097 3.886910 3.687812 3.929989 16 C 2.506849 3.213141 2.640460 1.315753 2.072805 6 7 8 9 10 6 H 0.000000 7 H 1.824848 0.000000 8 C 4.433593 3.849810 0.000000 9 H 5.415498 4.643421 1.086594 0.000000 10 H 4.588510 4.425460 1.084811 1.751783 0.000000 11 C 4.485229 3.779516 1.507748 2.130696 2.139539 12 H 4.804932 3.717040 2.195189 2.514962 3.073072 13 H 5.156568 4.780475 3.486744 4.112922 3.710983 14 H 4.780475 4.845259 2.768276 3.538299 2.455851 15 C 4.692667 4.378804 2.506849 3.213141 2.640460 16 C 1.073356 1.074906 3.557687 4.477097 3.886910 11 12 13 14 15 11 C 0.000000 12 H 1.077392 0.000000 13 H 2.091149 2.415679 0.000000 14 H 2.092840 3.042988 1.824848 0.000000 15 C 1.315753 2.072805 1.073356 1.074906 0.000000 16 C 3.687812 3.929989 4.692667 4.378804 4.144147 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): 5.4346327 2.3247839 1.8441533 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 219.5280274445 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) = -231.691471001 A.U. after 10 cycles Convg = 0.2501D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-15 1.61D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021864 -0.000007872 -0.000047701 2 1 -0.000014595 -0.000030300 -0.000005783 3 1 0.000012101 0.000004109 -0.000040520 4 6 0.000132195 -0.000405820 0.000091787 5 1 -0.000051210 -0.000084612 0.000320069 6 1 0.000017945 0.000008209 0.000032384 7 1 0.000070041 0.000098239 -0.000329283 8 6 -0.000021863 -0.000007876 0.000047701 9 1 0.000014600 -0.000030297 0.000005783 10 1 -0.000012101 0.000004107 0.000040520 11 6 -0.000132134 -0.000405839 -0.000091788 12 1 0.000051223 -0.000084604 -0.000320069 13 1 -0.000017947 0.000008206 -0.000032384 14 1 -0.000070055 0.000098228 0.000329283 15 6 -0.000114893 0.000418053 -0.000073465 16 6 0.000114830 0.000418070 0.000073465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418070 RMS 0.000161553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 12.88373 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729390 1.092655 0.266125 2 1 0 1.204804 2.023906 -0.029891 3 1 0 0.718891 1.061104 1.350467 4 6 0 1.522205 -0.068214 -0.279149 5 1 0 1.640954 -0.080815 -1.349891 6 1 0 2.596102 -1.840409 0.001896 7 1 0 1.943569 -1.058290 1.516005 8 6 0 -0.729553 1.092547 -0.266123 9 1 0 -1.205106 2.023726 0.029895 10 1 0 -0.719049 1.060999 -1.350465 11 6 0 -1.522195 -0.068441 0.279149 12 1 0 -1.640942 -0.081062 1.349891 13 1 0 -2.595827 -1.840796 -0.001899 14 1 0 -1.943411 -1.058576 -1.516007 15 6 0 -2.045872 -1.033235 -0.446267 16 6 0 2.046026 -1.032931 0.446265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086679 0.000000 3 H 1.084851 1.751710 0.000000 4 C 1.507812 2.130689 2.139234 0.000000 5 H 2.195334 2.522395 3.073453 1.077380 0.000000 6 H 3.486732 4.107268 3.709628 2.091152 2.415741 7 H 2.768212 3.526400 2.453379 2.092935 3.043089 8 C 1.552998 2.159855 2.170793 2.533368 2.858432 9 H 2.159855 2.410652 2.524345 3.451079 3.799074 10 H 2.170793 2.524345 3.059853 2.728747 2.621708 11 C 2.533368 3.451079 2.728747 3.095169 3.558010 12 H 2.858432 3.799074 2.621708 3.558010 4.249666 13 H 4.442302 5.420471 4.608392 4.491894 4.781729 14 H 3.866221 4.649893 4.449446 3.810661 3.719044 15 C 3.567772 4.481783 3.906204 3.700051 3.913608 16 C 2.506811 3.206031 2.638911 1.315787 2.072869 6 7 8 9 10 6 H 0.000000 7 H 1.824839 0.000000 8 C 4.442302 3.866221 0.000000 9 H 5.420471 4.649893 1.086679 0.000000 10 H 4.608392 4.449446 1.084851 1.751710 0.000000 11 C 4.491894 3.810661 1.507812 2.130689 2.139234 12 H 4.781729 3.719044 2.195334 2.522395 3.073453 13 H 5.191930 4.849997 3.486732 4.107268 3.709628 14 H 4.849997 4.929678 2.768212 3.526400 2.453379 15 C 4.732896 4.445986 2.506811 3.206031 2.638911 16 C 1.073344 1.074934 3.567772 4.481783 3.906204 11 12 13 14 15 11 C 0.000000 12 H 1.077380 0.000000 13 H 2.091152 2.415741 0.000000 14 H 2.092935 3.043089 1.824839 0.000000 15 C 1.315787 2.072869 1.073344 1.074934 0.000000 16 C 3.700051 3.913608 4.732896 4.445986 4.188108 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): 5.4822530 2.2995911 1.8338176 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 219.3799971256 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) = -231.691529155 A.U. after 10 cycles Convg = 0.2468D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.63D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019650 -0.000003926 -0.000040263 2 1 -0.000015021 -0.000030490 -0.000003222 3 1 0.000010775 0.000002983 -0.000040632 4 6 0.000142701 -0.000389624 0.000095844 5 1 -0.000040260 -0.000074858 0.000325787 6 1 0.000015275 0.000008177 0.000031153 7 1 0.000055446 0.000087877 -0.000335967 8 6 -0.000019649 -0.000003929 0.000040263 9 1 0.000015026 -0.000030487 0.000003222 10 1 -0.000010775 0.000002982 0.000040632 11 6 -0.000142642 -0.000389645 -0.000095845 12 1 0.000040271 -0.000074851 -0.000325787 13 1 -0.000015276 0.000008175 -0.000031153 14 1 -0.000055459 0.000087868 0.000335968 15 6 -0.000073805 0.000399869 -0.000051725 16 6 0.000073746 0.000399880 0.000051725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399880 RMS 0.000157141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 13.19792 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730500 1.089794 0.262315 2 1 0 1.206289 2.017980 -0.042872 3 1 0 0.725766 1.066297 1.346937 4 6 0 1.519009 -0.076508 -0.277806 5 1 0 1.614989 -0.109032 -1.350388 6 1 0 2.613919 -1.833979 0.014487 7 1 0 1.987502 -1.027542 1.526857 8 6 0 -0.730662 1.089686 -0.262313 9 1 0 -1.206590 2.017800 0.042876 10 1 0 -0.725925 1.066191 -1.346935 11 6 0 -1.518997 -0.076735 0.277805 12 1 0 -1.614973 -0.109275 1.350388 13 1 0 -2.613646 -1.834369 -0.014491 14 1 0 -1.987349 -1.027835 -1.526859 15 6 0 -2.066414 -1.022773 -0.454825 16 6 0 2.066567 -1.022465 0.454823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086759 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507892 2.130697 2.138931 0.000000 5 H 2.195523 2.529984 3.073708 1.077360 0.000000 6 H 3.486709 4.101500 3.708389 2.091165 2.415821 7 H 2.768074 3.514193 2.451227 2.093027 3.043184 8 C 1.552492 2.159089 2.170580 2.534022 2.850073 9 H 2.159089 2.414402 2.517923 3.452224 3.798146 10 H 2.170580 2.517923 3.060124 2.736517 2.619359 11 C 2.534022 3.452224 2.736517 3.088395 3.531845 12 H 2.850073 3.798146 2.619359 3.531845 4.210327 13 H 4.450917 5.425247 4.628069 4.498694 4.758442 14 H 3.882294 4.656022 4.472705 3.841836 3.721852 15 C 3.577703 4.486254 3.925153 3.712413 3.897395 16 C 2.506746 3.198764 2.637526 1.315827 2.072938 6 7 8 9 10 6 H 0.000000 7 H 1.824829 0.000000 8 C 4.450917 3.882294 0.000000 9 H 5.425247 4.656022 1.086759 0.000000 10 H 4.628069 4.472705 1.084887 1.751621 0.000000 11 C 4.498694 3.841836 1.507892 2.130697 2.138931 12 H 4.758442 3.721852 2.195523 2.529984 3.073708 13 H 5.227646 4.919074 3.486709 4.101500 3.708389 14 H 4.919074 5.012448 2.768074 3.514193 2.451227 15 C 4.773241 4.512353 2.506746 3.198764 2.637526 16 C 1.073334 1.074958 3.577703 4.486254 3.925153 11 12 13 14 15 11 C 0.000000 12 H 1.077360 0.000000 13 H 2.091165 2.415821 0.000000 14 H 2.093027 3.043184 1.824829 0.000000 15 C 1.315827 2.072938 1.073334 1.074958 0.000000 16 C 3.712413 3.897395 4.773241 4.512353 4.231902 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): 5.5327499 2.2747894 1.8233723 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 219.2353322803 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) = -231.691578888 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-15 1.61D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016911 0.000000183 -0.000031405 2 1 -0.000015086 -0.000029853 -0.000000438 3 1 0.000009126 0.000001693 -0.000039804 4 6 0.000154544 -0.000370020 0.000099052 5 1 -0.000028248 -0.000063923 0.000328382 6 1 0.000012414 0.000007865 0.000029050 7 1 0.000039594 0.000076207 -0.000339796 8 6 -0.000016911 0.000000181 0.000031406 9 1 0.000015091 -0.000029851 0.000000438 10 1 -0.000009127 0.000001691 0.000039804 11 6 -0.000154489 -0.000370043 -0.000099052 12 1 0.000028257 -0.000063918 -0.000328382 13 1 -0.000012415 0.000007863 -0.000029050 14 1 -0.000039605 0.000076201 0.000339796 15 6 -0.000027749 0.000377860 -0.000027493 16 6 0.000027693 0.000377864 0.000027494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377864 RMS 0.000152150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 13.51219 # OF POINTS ALONG THE PATH = 43 # 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 0.731536 1.086761 0.258682 2 1 0 1.207678 2.011840 -0.055516 3 1 0 0.732317 1.071302 1.343490 4 6 0 1.515983 -0.084879 -0.276038 5 1 0 1.589472 -0.137494 -1.349571 6 1 0 2.632051 -1.827209 0.026856 7 1 0 2.031224 -0.996361 1.536378 8 6 0 -0.731698 1.086653 -0.258680 9 1 0 -1.207978 2.011660 0.055520 10 1 0 -0.732476 1.071195 -1.343488 11 6 0 -1.515971 -0.085105 0.276038 12 1 0 -1.589452 -0.137734 1.349571 13 1 0 -2.631779 -1.827602 -0.026859 14 1 0 -2.031076 -0.996661 -1.536380 15 6 0 -2.087041 -1.012071 -0.462972 16 6 0 2.087191 -1.011761 0.462970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086832 0.000000 3 H 1.084918 1.751513 0.000000 4 C 1.507987 2.130708 2.138635 0.000000 5 H 2.195754 2.537713 3.073838 1.077331 0.000000 6 H 3.486678 4.095599 3.707274 2.091188 2.415918 7 H 2.767869 3.501662 2.449408 2.093114 3.043271 8 C 1.552003 2.158338 2.170373 2.534730 2.841903 9 H 2.158338 2.418206 2.511549 3.453313 3.797219 10 H 2.170373 2.511549 3.060305 2.744363 2.617711 11 C 2.534730 3.453313 2.744363 3.081807 3.505585 12 H 2.841903 3.797219 2.617711 3.505585 4.170243 13 H 4.459476 5.429877 4.647433 4.505896 4.735503 14 H 3.898066 4.661927 4.495159 3.873168 3.725780 15 C 3.587514 4.490571 3.943669 3.725105 3.881712 16 C 2.506658 3.191322 2.636314 1.315873 2.073010 6 7 8 9 10 6 H 0.000000 7 H 1.824817 0.000000 8 C 4.459476 3.898066 0.000000 9 H 5.429877 4.661927 1.086832 0.000000 10 H 4.647433 4.495159 1.084918 1.751513 0.000000 11 C 4.505896 3.873168 1.507987 2.130708 2.138635 12 H 4.735503 3.725779 2.195754 2.537713 3.073838 13 H 5.264104 4.987812 3.486678 4.095599 3.707274 14 H 4.987812 5.093537 2.767869 3.501662 2.449408 15 C 4.813960 4.577963 2.506658 3.191322 2.636314 16 C 1.073323 1.074976 3.587514 4.490571 3.943669 11 12 13 14 15 11 C 0.000000 12 H 1.077331 0.000000 13 H 2.091188 2.415918 0.000000 14 H 2.093114 3.043271 1.824817 0.000000 15 C 1.315873 2.073010 1.073323 1.074976 0.000000 16 C 3.725105 3.881712 4.813960 4.577963 4.275696 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): 5.5864757 2.2501896 1.8127285 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 219.0920418343 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) = -231.691618842 A.U. after 10 cycles Convg = 0.2641D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-10 3.88D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-15 1.59D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013721 0.000004817 -0.000021327 2 1 -0.000014709 -0.000028216 0.000002447 3 1 0.000007184 0.000000330 -0.000037883 4 6 0.000167477 -0.000347011 0.000101213 5 1 -0.000015322 -0.000051983 0.000327275 6 1 0.000009215 0.000007131 0.000025948 7 1 0.000022507 0.000063346 -0.000340246 8 6 -0.000013721 0.000004815 0.000021327 9 1 0.000014714 -0.000028214 -0.000002447 10 1 -0.000007184 0.000000329 0.000037883 11 6 -0.000167425 -0.000347036 -0.000101213 12 1 0.000015330 -0.000051980 -0.000327276 13 1 -0.000009216 0.000007130 -0.000025948 14 1 -0.000022516 0.000063342 0.000340247 15 6 0.000024667 0.000351602 -0.000000691 16 6 -0.000024720 0.000351598 0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351602 RMS 0.000146807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 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: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31443 NET REACTION COORDINATE UP TO THIS POINT = 13.82662 # OF POINTS ALONG THE PATH = 44 # 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 0.732467 1.083480 0.255321 2 1 0 1.208932 2.005487 -0.067531 3 1 0 0.738374 1.075889 1.340222 4 6 0 1.513268 -0.093257 -0.273833 5 1 0 1.564701 -0.165947 -1.347439 6 1 0 2.650763 -1.819965 0.038884 7 1 0 2.074713 -0.964925 1.544529 8 6 0 -0.732629 1.083371 -0.255319 9 1 0 -1.209231 2.005307 0.067534 10 1 0 -0.738534 1.075781 -1.340220 11 6 0 -1.513254 -0.093483 0.273832 12 1 0 -1.564676 -0.166182 1.347439 13 1 0 -2.650492 -1.820360 -0.038888 14 1 0 -2.074569 -0.965231 -1.544531 15 6 0 -2.107879 -1.001124 -0.470658 16 6 0 2.108029 -1.000811 0.470656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086899 0.000000 3 H 1.084944 1.751385 0.000000 4 C 1.508099 2.130706 2.138349 0.000000 5 H 2.196023 2.545557 3.073841 1.077293 0.000000 6 H 3.486645 4.089533 3.706303 2.091221 2.416030 7 H 2.767606 3.488790 2.447951 2.093194 3.043346 8 C 1.551534 2.157596 2.170174 2.535517 2.833945 9 H 2.157596 2.421933 2.505338 3.454345 3.796207 10 H 2.170174 2.505338 3.060397 2.752171 2.616645 11 C 2.535517 3.454345 2.752171 3.075674 3.479594 12 H 2.833945 3.796207 2.616645 3.479594 4.129814 13 H 4.468026 5.434435 4.666327 4.513865 4.713517 14 H 3.913583 4.667770 4.516704 3.904815 3.731217 15 C 3.597247 4.494826 3.961619 3.738404 3.867054 16 C 2.506552 3.183684 2.635295 1.315925 2.073083 6 7 8 9 10 6 H 0.000000 7 H 1.824800 0.000000 8 C 4.468026 3.913583 0.000000 9 H 5.434435 4.667770 1.086899 0.000000 10 H 4.666327 4.516704 1.084944 1.751385 0.000000 11 C 4.513865 3.904815 1.508099 2.130706 2.138349 12 H 4.713517 3.731217 2.196023 2.545557 3.073841 13 H 5.301826 5.056336 3.486645 4.089533 3.706303 14 H 5.056336 5.172893 2.767606 3.488790 2.447951 15 C 4.855390 4.642883 2.506552 3.183684 2.635295 16 C 1.073313 1.074988 3.597247 4.494826 3.961619 11 12 13 14 15 11 C 0.000000 12 H 1.077293 0.000000 13 H 2.091221 2.416030 0.000000 14 H 2.093194 3.043346 1.824800 0.000000 15 C 1.315925 2.073083 1.073313 1.074988 0.000000 16 C 3.738404 3.867054 4.855390 4.642883 4.319717 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): 5.6438879 2.2255496 1.8017714 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 218.9475507304 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) = -231.691647522 A.U. after 10 cycles Convg = 0.2815D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.67D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.79D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-15 1.56D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010228 0.000010364 -0.000010541 2 1 -0.000013717 -0.000025271 0.000005158 3 1 0.000005010 -0.000000918 -0.000034552 4 6 0.000180545 -0.000320548 0.000102251 5 1 -0.000001787 -0.000039369 0.000320842 6 1 0.000005491 0.000005779 0.000021634 7 1 0.000004340 0.000049514 -0.000335685 8 6 -0.000010230 0.000010363 0.000010541 9 1 0.000013721 -0.000025269 -0.000005158 10 1 -0.000005009 -0.000000919 0.000034552 11 6 -0.000180498 -0.000320575 -0.000102252 12 1 0.000001793 -0.000039369 -0.000320842 13 1 -0.000005492 0.000005779 -0.000021634 14 1 -0.000004347 0.000049513 0.000335685 15 6 0.000084635 0.000320469 0.000028634 16 6 -0.000084683 0.000320456 -0.000028633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335685 RMS 0.000141283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 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: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 14.14099 # OF POINTS ALONG THE PATH = 45 # 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 0.733246 1.079841 0.252388 2 1 0 1.209996 1.998940 -0.078442 3 1 0 0.743658 1.079699 1.337303 4 6 0 1.511072 -0.101526 -0.271170 5 1 0 1.541161 -0.193966 -1.344016 6 1 0 2.670421 -1.812052 0.050376 7 1 0 2.117863 -0.933543 1.551273 8 6 0 -0.733407 1.079732 -0.252385 9 1 0 -1.210294 1.998759 0.078446 10 1 0 -0.743819 1.079591 -1.337301 11 6 0 -1.511057 -0.101751 0.271170 12 1 0 -1.541132 -0.194198 1.344016 13 1 0 -2.670151 -1.812450 -0.050379 14 1 0 -2.117723 -0.933856 -1.551275 15 6 0 -2.129085 -0.989935 -0.477810 16 6 0 2.129233 -0.989619 0.477808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086960 0.000000 3 H 1.084965 1.751231 0.000000 4 C 1.508228 2.130668 2.138083 0.000000 5 H 2.196319 2.553465 3.073712 1.077242 0.000000 6 H 3.486618 4.083271 3.705513 2.091264 2.416146 7 H 2.767306 3.475579 2.446909 2.093263 3.043396 8 C 1.551086 2.156853 2.169984 2.536417 2.826239 9 H 2.156853 2.425369 2.499464 3.455323 3.794990 10 H 2.169984 2.499464 3.060407 2.759747 2.615937 11 C 2.536417 3.455323 2.759747 3.070406 3.454470 12 H 2.826239 3.794990 2.615937 3.454470 4.089749 13 H 4.476621 5.439028 4.684473 4.523123 4.693414 14 H 3.928893 4.673783 4.537157 3.936953 3.738693 15 C 3.606952 4.499148 3.978778 3.752694 3.854165 16 C 2.506443 3.175830 2.634506 1.315979 2.073146 6 7 8 9 10 6 H 0.000000 7 H 1.824772 0.000000 8 C 4.476621 3.928893 0.000000 9 H 5.439028 4.673783 1.086960 0.000000 10 H 4.684473 4.537157 1.084965 1.751231 0.000000 11 C 4.523123 3.936953 1.508228 2.130668 2.138083 12 H 4.693414 3.738693 2.196319 2.553465 3.073712 13 H 5.341523 5.124729 3.486618 4.083271 3.705513 14 H 5.124729 5.250333 2.767306 3.475579 2.446909 15 C 4.897971 4.707114 2.506443 3.175830 2.634506 16 C 1.073304 1.074989 3.606952 4.499148 3.978778 11 12 13 14 15 11 C 0.000000 12 H 1.077242 0.000000 13 H 2.091264 2.416146 0.000000 14 H 2.093263 3.043396 1.824772 0.000000 15 C 1.315979 2.073146 1.073304 1.074989 0.000000 16 C 3.752694 3.854165 4.897971 4.707114 4.364227 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): 5.7055510 2.2005605 1.7903537 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 218.7984368707 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) = -231.691663375 A.U. after 10 cycles Convg = 0.2979D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.71D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-15 1.52D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006778 0.000017347 -0.000000219 2 1 -0.000011803 -0.000020532 0.000007144 3 1 0.000002744 -0.000001697 -0.000029284 4 6 0.000191268 -0.000290335 0.000102142 5 1 0.000011671 -0.000026722 0.000305637 6 1 0.000000928 0.000003566 0.000015805 7 1 -0.000014428 0.000035163 -0.000322543 8 6 -0.000006780 0.000017346 0.000000219 9 1 0.000011807 -0.000020531 -0.000007144 10 1 -0.000002744 -0.000001698 0.000029284 11 6 -0.000191224 -0.000290364 -0.000102143 12 1 -0.000011667 -0.000026723 -0.000305637 13 1 -0.000000929 0.000003566 -0.000015805 14 1 0.000014423 0.000035165 0.000322543 15 6 0.000152906 0.000283236 0.000060044 16 6 -0.000152948 0.000283214 -0.000060043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322543 RMS 0.000135455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 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 0.733313 1.080061 0.252181 2 1 0 1.210158 1.998863 -0.079210 3 1 0 0.744029 1.080411 1.337057 4 6 0 1.510582 -0.101823 -0.271001 5 1 0 1.540017 -0.195138 -1.343395 6 1 0 2.669363 -1.812485 0.050675 7 1 0 2.117966 -0.932576 1.550814 8 6 0 -0.733474 1.079952 -0.252179 9 1 0 -1.210456 1.998682 0.079214 10 1 0 -0.744190 1.080303 -1.337055 11 6 0 -1.510566 -0.102049 0.271001 12 1 0 -1.539988 -0.195370 1.343393 13 1 0 -2.669089 -1.812878 -0.050681 14 1 0 -2.117827 -0.932888 -1.550820 15 6 0 -2.128581 -0.989857 -0.477807 16 6 0 2.128728 -0.989541 0.477806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086921 0.000000 3 H 1.084929 1.751183 0.000000 4 C 1.508216 2.130709 2.138021 0.000000 5 H 2.196080 2.553548 3.073344 1.076848 0.000000 6 H 3.486505 4.083200 3.705474 2.091079 2.415505 7 H 2.766662 3.474827 2.446530 2.092385 3.042085 8 C 1.551078 2.156855 2.169951 2.536283 2.825839 9 H 2.156855 2.425793 2.499081 3.455260 3.794965 10 H 2.169951 2.499081 3.060339 2.760053 2.616179 11 C 2.536283 3.455260 2.760052 3.069381 3.452680 12 H 2.825838 3.794965 2.616179 3.452679 4.087206 13 H 4.476289 5.438634 4.684690 4.521714 4.690924 14 H 3.928330 4.672931 4.536897 3.936236 3.737261 15 C 3.606644 4.498723 3.978898 3.751650 3.852198 16 C 2.506260 3.175624 2.634465 1.315621 2.072300 6 7 8 9 10 6 H 0.000000 7 H 1.824471 0.000000 8 C 4.476294 3.928328 0.000000 9 H 5.438640 4.672930 1.086921 0.000000 10 H 4.684695 4.536894 1.084929 1.751183 0.000000 11 C 4.521719 3.936235 1.508216 2.130709 2.138021 12 H 4.690929 3.737261 2.196078 2.553547 3.073343 13 H 5.339414 5.124023 3.486499 4.083194 3.705468 14 H 5.124028 5.249959 2.766664 3.474829 2.446531 15 C 4.896557 4.706564 2.506261 3.175625 2.634466 16 C 1.073296 1.074573 3.606644 4.498722 3.978898 11 12 13 14 15 11 C 0.000000 12 H 1.076847 0.000000 13 H 2.091074 2.415501 0.000000 14 H 2.092389 3.042088 1.824469 0.000000 15 C 1.315621 2.072298 1.073289 1.074578 0.000000 16 C 3.751649 3.852197 4.896553 4.706566 4.363241 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): 5.7056940 2.2016389 1.7909005 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 218.8286583170 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) = -231.691664335 A.U. after 8 cycles Convg = 0.2413D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 3.71D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-15 1.52D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001535 -0.000007488 -0.000005776 2 1 0.000000072 -0.000001340 -0.000001726 3 1 0.000000867 0.000000610 -0.000000482 4 6 -0.000003991 -0.000016593 0.000004518 5 1 -0.000004104 -0.000004849 0.000002249 6 1 0.000000668 0.000005482 0.000004078 7 1 0.000007435 0.000005694 0.000004332 8 6 -0.000001534 -0.000007592 0.000005598 9 1 -0.000000097 -0.000001273 0.000001751 10 1 -0.000000874 0.000000588 0.000000669 11 6 0.000003979 -0.000016556 -0.000005885 12 1 0.000004081 -0.000004933 -0.000001095 13 1 -0.000003336 0.000001422 -0.000002027 14 1 -0.000007434 0.000005549 -0.000000426 15 6 -0.000042791 0.000022787 -0.000014135 16 6 0.000045523 0.000018494 0.000008357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045523 RMS 0.000011375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0000792136 Magnitude of analytic gradient = 0.0000788082 Magnitude of difference = 0.0000020080 Angle between gradients (degrees)= 1.4262 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31489 NET REACTION COORDINATE UP TO THIS POINT = 14.45589 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000807 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 0.31439 3 -0.00465 0.62867 4 -0.00964 0.94294 5 -0.01551 1.25720 6 -0.02166 1.57143 7 -0.02767 1.88564 8 -0.03324 2.19980 9 -0.03822 2.51386 10 -0.04255 2.82780 11 -0.04629 3.14174 12 -0.04954 3.45580 13 -0.05240 3.76999 14 -0.05491 4.08427 15 -0.05712 4.39858 16 -0.05907 4.71290 17 -0.06079 5.02723 18 -0.06230 5.34157 19 -0.06364 5.65590 20 -0.06481 5.97023 21 -0.06584 6.28457 22 -0.06674 6.59890 23 -0.06754 6.91325 24 -0.06823 7.22761 25 -0.06884 7.54198 26 -0.06936 7.85632 27 -0.06981 8.17067 28 -0.07018 8.48497 29 -0.07050 8.79927 30 -0.07077 9.11351 31 -0.07099 9.42768 32 -0.07117 9.74176 33 -0.07132 10.05577 34 -0.07145 10.36974 35 -0.07156 10.68390 36 -0.07167 10.99810 37 -0.07176 11.31229 38 -0.07185 11.62646 39 -0.07193 11.94060 40 -0.07201 12.25520 41 -0.07208 12.56948 42 -0.07215 12.88373 43 -0.07221 13.19792 44 -0.07226 13.51219 45 -0.07230 13.82662 46 -0.07233 14.14099 47 -0.07234 14.45589 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733313 1.080061 0.252181 2 1 0 1.210158 1.998863 -0.079210 3 1 0 0.744029 1.080411 1.337057 4 6 0 1.510582 -0.101823 -0.271001 5 1 0 1.540017 -0.195138 -1.343395 6 1 0 2.669363 -1.812485 0.050675 7 1 0 2.117966 -0.932576 1.550814 8 6 0 -0.733474 1.079952 -0.252179 9 1 0 -1.210456 1.998682 0.079214 10 1 0 -0.744190 1.080303 -1.337055 11 6 0 -1.510566 -0.102049 0.271001 12 1 0 -1.539988 -0.195370 1.343393 13 1 0 -2.669089 -1.812878 -0.050681 14 1 0 -2.117827 -0.932888 -1.550820 15 6 0 -2.128581 -0.989857 -0.477807 16 6 0 2.128728 -0.989541 0.477806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086921 0.000000 3 H 1.084929 1.751183 0.000000 4 C 1.508216 2.130709 2.138021 0.000000 5 H 2.196080 2.553548 3.073344 1.076848 0.000000 6 H 3.486505 4.083200 3.705474 2.091079 2.415505 7 H 2.766662 3.474827 2.446530 2.092385 3.042085 8 C 1.551078 2.156855 2.169951 2.536283 2.825839 9 H 2.156855 2.425793 2.499081 3.455260 3.794965 10 H 2.169951 2.499081 3.060339 2.760053 2.616179 11 C 2.536283 3.455260 2.760052 3.069381 3.452680 12 H 2.825838 3.794965 2.616179 3.452679 4.087206 13 H 4.476289 5.438634 4.684690 4.521714 4.690924 14 H 3.928330 4.672931 4.536897 3.936236 3.737261 15 C 3.606644 4.498723 3.978898 3.751650 3.852198 16 C 2.506260 3.175624 2.634465 1.315621 2.072300 6 7 8 9 10 6 H 0.000000 7 H 1.824471 0.000000 8 C 4.476294 3.928328 0.000000 9 H 5.438640 4.672930 1.086921 0.000000 10 H 4.684695 4.536894 1.084929 1.751183 0.000000 11 C 4.521719 3.936235 1.508216 2.130709 2.138021 12 H 4.690929 3.737261 2.196078 2.553547 3.073343 13 H 5.339414 5.124023 3.486499 4.083194 3.705468 14 H 5.124028 5.249959 2.766664 3.474829 2.446531 15 C 4.896557 4.706564 2.506261 3.175625 2.634466 16 C 1.073296 1.074573 3.606644 4.498722 3.978898 11 12 13 14 15 11 C 0.000000 12 H 1.076847 0.000000 13 H 2.091074 2.415501 0.000000 14 H 2.092389 3.042088 1.824469 0.000000 15 C 1.315621 2.072298 1.073289 1.074578 0.000000 16 C 3.751649 3.852197 4.896553 4.706566 4.363241 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): 5.7056940 2.2016389 1.7909005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04810 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75845 -0.75501 -0.64689 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59837 -0.55395 -0.52317 -0.50031 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35772 Alpha virt. eigenvalues -- 0.19074 0.19598 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32491 0.33130 0.35811 0.36386 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43959 0.50100 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84699 0.90400 0.93233 Alpha virt. eigenvalues -- 0.94703 0.94795 1.01732 1.02436 1.05225 Alpha virt. eigenvalues -- 1.08839 1.09194 1.12128 1.12278 1.14940 Alpha virt. eigenvalues -- 1.19770 1.22974 1.27959 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35044 1.37237 1.40348 1.40374 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48755 1.62205 1.62849 1.65959 Alpha virt. eigenvalues -- 1.72738 1.77104 1.97781 2.18739 2.25871 Alpha virt. eigenvalues -- 2.48887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458832 0.387699 0.391211 0.267377 -0.041281 0.002629 2 H 0.387699 0.503914 -0.023234 -0.048756 -0.000202 -0.000064 3 H 0.391211 -0.023234 0.500922 -0.050449 0.002268 0.000056 4 C 0.267377 -0.048756 -0.050449 5.266844 0.398168 -0.051151 5 H -0.041281 -0.000202 0.002268 0.398168 0.461292 -0.002167 6 H 0.002629 -0.000064 0.000056 -0.051151 -0.002167 0.467261 7 H -0.001972 0.000077 0.002360 -0.055037 0.002329 -0.021816 8 C 0.248156 -0.044980 -0.041211 -0.090587 -0.000368 -0.000071 9 H -0.044980 -0.001428 -0.001247 0.003922 -0.000026 0.000001 10 H -0.041211 -0.001247 0.002906 -0.001294 0.001947 0.000001 11 C -0.090587 0.003922 -0.001294 0.001661 0.000176 0.000006 12 H -0.000368 -0.000026 0.001947 0.000176 0.000018 0.000001 13 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000000 14 H 0.000000 0.000000 0.000004 0.000031 0.000029 0.000000 15 C 0.000824 -0.000049 0.000086 0.000718 0.000054 0.000005 16 C -0.078367 0.000599 0.001950 0.548922 -0.040248 0.396366 7 8 9 10 11 12 1 C -0.001972 0.248156 -0.044980 -0.041211 -0.090587 -0.000368 2 H 0.000077 -0.044980 -0.001428 -0.001247 0.003922 -0.000026 3 H 0.002360 -0.041211 -0.001247 0.002906 -0.001294 0.001947 4 C -0.055037 -0.090587 0.003922 -0.001294 0.001661 0.000176 5 H 0.002329 -0.000368 -0.000026 0.001947 0.000176 0.000018 6 H -0.021816 -0.000071 0.000001 0.000001 0.000006 0.000001 7 H 0.471943 0.000000 0.000000 0.000004 0.000031 0.000029 8 C 0.000000 5.458832 0.387699 0.391211 0.267377 -0.041281 9 H 0.000000 0.387699 0.503914 -0.023234 -0.048756 -0.000202 10 H 0.000004 0.391211 -0.023234 0.500922 -0.050449 0.002268 11 C 0.000031 0.267377 -0.048756 -0.050449 5.266844 0.398168 12 H 0.000029 -0.041281 -0.000202 0.002268 0.398168 0.461291 13 H 0.000000 0.002629 -0.000064 0.000056 -0.051152 -0.002167 14 H 0.000000 -0.001972 0.000077 0.002360 -0.055037 0.002329 15 C 0.000000 -0.078366 0.000599 0.001950 0.548922 -0.040248 16 C 0.399968 0.000824 -0.000049 0.000086 0.000718 0.000054 13 14 15 16 1 C -0.000071 0.000000 0.000824 -0.078367 2 H 0.000001 0.000000 -0.000049 0.000599 3 H 0.000001 0.000004 0.000086 0.001950 4 C 0.000006 0.000031 0.000718 0.548922 5 H 0.000001 0.000029 0.000054 -0.040248 6 H 0.000000 0.000000 0.000005 0.396366 7 H 0.000000 0.000000 0.000000 0.399968 8 C 0.002629 -0.001972 -0.078366 0.000824 9 H -0.000064 0.000077 0.000599 -0.000049 10 H 0.000056 0.002360 0.001950 0.000086 11 C -0.051152 -0.055037 0.548922 0.000718 12 H -0.002167 0.002329 -0.040248 0.000054 13 H 0.467259 -0.021816 0.396367 0.000005 14 H -0.021816 0.471945 0.399967 0.000000 15 C 0.396367 0.399967 5.187326 -0.000061 16 C 0.000005 0.000000 -0.000061 5.187326 Mulliken atomic charges: 1 1 C -0.457892 2 H 0.223772 3 H 0.213725 4 C -0.190551 5 H 0.218011 6 H 0.208944 7 H 0.202084 8 C -0.457892 9 H 0.223772 10 H 0.213725 11 C -0.190552 12 H 0.218011 13 H 0.208946 14 H 0.202083 15 C -0.418093 16 C -0.418093 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020395 4 C 0.027460 8 C -0.020395 11 C 0.027460 15 C -0.007065 16 C -0.007065 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.101309 2 H -0.042348 3 H -0.020469 4 C 0.012570 5 H 0.013364 6 H 0.032876 7 H 0.035481 8 C 0.101309 9 H -0.042348 10 H -0.020469 11 C 0.012570 12 H 0.013365 13 H 0.032878 14 H 0.035480 15 C -0.132784 16 C -0.132783 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038492 2 H 0.000000 3 H 0.000000 4 C 0.025934 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.038492 9 H 0.000000 10 H 0.000000 11 C 0.025934 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.064426 16 C -0.064426 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.6670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8333 YY= -38.3577 ZZ= -36.2951 XY= -0.0003 XZ= -0.1890 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0046 YY= 0.4710 ZZ= 2.5336 XY= -0.0003 XZ= -0.1890 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.8380 ZZZ= 0.0000 XYY= -0.0013 XXY= -8.2030 XXZ= 0.0001 XZZ= 0.0001 YZZ= -1.0582 YYZ= -0.0001 XYZ= -0.7248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.9956 YYYY= -251.7570 ZZZZ= -100.7011 XXXY= -0.0221 XXXZ= -38.1542 YYYX= -0.0111 YYYZ= -0.0031 ZZZX= -31.9029 ZZZY= -0.0025 XXYY= -133.8312 XXZZ= -120.4789 YYZZ= -62.2563 XXYZ= -0.0008 YYXZ= -13.5297 ZZXY= -0.0043 N-N= 2.188286583170D+02 E-N=-9.759107498094D+02 KE= 2.312795743841D+02 Exact polarizability: 51.797 -0.001 60.096 8.717 0.001 56.215 Approx polarizability: 37.997 -0.001 50.689 6.577 0.001 52.379 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001535 -0.000007488 -0.000005776 2 1 0.000000072 -0.000001340 -0.000001726 3 1 0.000000867 0.000000610 -0.000000482 4 6 -0.000003991 -0.000016593 0.000004518 5 1 -0.000004104 -0.000004849 0.000002249 6 1 0.000000668 0.000005482 0.000004078 7 1 0.000007435 0.000005694 0.000004332 8 6 -0.000001534 -0.000007592 0.000005598 9 1 -0.000000097 -0.000001273 0.000001751 10 1 -0.000000874 0.000000588 0.000000669 11 6 0.000003979 -0.000016556 -0.000005885 12 1 0.000004081 -0.000004933 -0.000001095 13 1 -0.000003336 0.000001422 -0.000002027 14 1 -0.000007434 0.000005549 -0.000000426 15 6 -0.000042791 0.000022787 -0.000014135 16 6 0.000045523 0.000018494 0.000008357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045523 RMS 0.000011375 This type of calculation cannot be archived. IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 26 minutes 25.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 10:58:36 2009.