Entering Link 1 = C:\G09W\l1.exe PID= 4408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\week 3\day 1\boat\optimisation_boat_QST2_mod ified_IRC.chk ---------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g ---------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=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; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.0697 1.20674 -0.17884 C 1.38952 0.00061 0.41413 C 1.07141 -1.20604 -0.1781 C -1.07039 -1.20667 -0.17889 C -1.38952 -0.0007 0.41413 C -1.07073 1.20611 -0.17805 H 1.27526 2.1246 0.33941 H 1.56702 0.00101 1.47576 H -1.56701 -0.00117 1.47576 H -1.09707 1.28102 -1.24935 H -1.27664 2.12335 0.34117 H 1.09541 1.28065 -1.25023 H 1.27679 -2.12331 0.34128 H 1.0971 -1.2811 -1.24937 H -1.09545 -1.28074 -1.25025 H -1.2754 -2.12456 0.33952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian 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 1.069704 1.206740 -0.178842 2 6 0 1.389520 0.000614 0.414129 3 6 0 1.071408 -1.206041 -0.178098 4 6 0 -1.070386 -1.206675 -0.178892 5 6 0 -1.389518 -0.000704 0.414130 6 6 0 -1.070729 1.206108 -0.178045 7 1 0 1.275257 2.124604 0.339414 8 1 0 1.567020 0.001012 1.475760 9 1 0 -1.567010 -0.001171 1.475763 10 1 0 -1.097074 1.281015 -1.249349 11 1 0 -1.276637 2.123350 0.341175 12 1 0 1.095405 1.280652 -1.250234 13 1 0 1.276789 -2.123308 0.341276 14 1 0 1.097102 -1.281102 -1.249370 15 1 0 -1.095446 -1.280743 -1.250253 16 1 0 -1.275404 -2.124562 0.339522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381534 0.000000 3 C 2.412782 1.381283 0.000000 4 C 3.225610 2.803633 2.141794 0.000000 5 C 2.803089 2.779038 2.803521 1.381263 0.000000 6 C 2.140433 2.802982 3.226021 2.412783 1.381554 7 H 1.073925 2.128374 3.376770 4.107079 3.409331 8 H 2.106848 1.076368 2.106622 3.339504 3.141365 9 H 3.339016 3.141360 3.338894 2.106599 1.076368 10 H 2.417939 3.254187 3.469199 2.708356 2.120257 11 H 2.572141 3.408772 4.107043 3.376696 2.128302 12 H 1.074247 2.120166 2.708080 3.467740 3.253740 13 H 3.376778 2.128159 1.073922 2.572940 3.408804 14 H 2.708532 2.120267 1.074206 2.418566 3.254217 15 H 3.467473 3.253782 2.418751 1.074210 2.120177 16 H 4.106800 3.409363 2.572769 1.073919 2.128230 6 7 8 9 10 6 C 0.000000 7 H 2.571973 0.000000 8 H 3.338420 2.426119 0.000000 9 H 2.106870 3.726753 3.134030 0.000000 10 H 1.074243 2.977207 4.020202 3.048127 0.000000 11 H 1.073928 2.551894 3.725317 2.425943 1.808739 12 H 2.418116 1.808752 3.048105 4.020272 2.192479 13 H 4.106768 4.247913 2.425701 3.725281 4.444629 14 H 3.468925 3.762288 3.048110 4.020207 3.373256 15 H 2.708259 4.443384 4.020294 3.048088 2.561759 16 H 3.376852 4.955934 3.726724 2.425874 3.762216 11 12 13 14 15 11 H 0.000000 12 H 2.978138 0.000000 13 H 4.955208 3.762014 0.000000 14 H 4.444633 2.561755 1.808798 0.000000 15 H 3.762090 3.370545 2.978318 2.192548 0.000000 16 H 4.247912 4.443371 2.552194 2.977379 1.808812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5345342 3.7574132 2.3797438 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8157891354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.602802162 A.U. after 12 cycles Convg = 0.6346D-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=4652799. 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= 2.95D+01 4.05D+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= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-03 2.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-12 5.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-14 3.94D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-16 1.98D-09. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09232 -1.03909 -0.94459 -0.87853 Alpha occ. eigenvalues -- -0.77580 -0.72508 -0.66472 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56356 -0.54065 -0.52286 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47670 -0.31318 -0.29223 Alpha virt. eigenvalues -- 0.14585 0.17037 0.26436 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34063 0.35700 0.37641 0.38681 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48119 0.53568 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84104 0.87169 0.96821 Alpha virt. eigenvalues -- 0.96904 0.98624 1.00475 1.01010 1.07030 Alpha virt. eigenvalues -- 1.08299 1.09451 1.12952 1.16195 1.18636 Alpha virt. eigenvalues -- 1.25703 1.25814 1.31746 1.32590 1.32658 Alpha virt. eigenvalues -- 1.36846 1.37297 1.37390 1.40835 1.41331 Alpha virt. eigenvalues -- 1.43865 1.46736 1.47408 1.61217 1.78589 Alpha virt. eigenvalues -- 1.84904 1.86598 1.97366 2.11112 2.63472 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341846 0.438884 -0.105786 -0.019997 -0.032977 0.081638 2 C 0.438884 5.282016 0.439645 -0.032888 -0.086073 -0.032981 3 C -0.105786 0.439645 5.341699 0.080685 -0.032892 -0.019996 4 C -0.019997 -0.032888 0.080685 5.341665 0.439640 -0.105785 5 C -0.032977 -0.086073 -0.032892 0.439640 5.282015 0.438888 6 C 0.081638 -0.032981 -0.019996 -0.105785 0.438888 5.341881 7 H 0.392450 -0.044218 0.003243 0.000120 0.000418 -0.009511 8 H -0.043409 0.407749 -0.043415 0.000473 -0.000294 0.000472 9 H 0.000474 -0.000294 0.000470 -0.043419 0.407749 -0.043405 10 H -0.016262 -0.000072 0.000332 0.000917 -0.054289 0.395201 11 H -0.009502 0.000418 0.000120 0.003244 -0.044234 0.392453 12 H 0.395207 -0.054310 0.000919 0.000333 -0.000072 -0.016264 13 H 0.003243 -0.044256 0.392476 -0.009437 0.000417 0.000120 14 H 0.000914 -0.054283 0.395241 -0.016195 -0.000078 0.000330 15 H 0.000331 -0.000078 -0.016196 0.395246 -0.054304 0.000916 16 H 0.000120 0.000416 -0.009447 0.392472 -0.044240 0.003242 7 8 9 10 11 12 1 C 0.392450 -0.043409 0.000474 -0.016262 -0.009502 0.395207 2 C -0.044218 0.407749 -0.000294 -0.000072 0.000418 -0.054310 3 C 0.003243 -0.043415 0.000470 0.000332 0.000120 0.000919 4 C 0.000120 0.000473 -0.043419 0.000917 0.003244 0.000333 5 C 0.000418 -0.000294 0.407749 -0.054289 -0.044234 -0.000072 6 C -0.009511 0.000472 -0.043405 0.395201 0.392453 -0.016264 7 H 0.468303 -0.002360 -0.000007 0.000225 -0.000080 -0.023458 8 H -0.002360 0.469569 0.000042 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000042 0.469570 0.002369 -0.002362 -0.000006 10 H 0.000225 -0.000006 0.002369 0.477339 -0.023461 -0.001567 11 H -0.000080 -0.000007 -0.002362 -0.023461 0.468331 0.000227 12 H -0.023458 0.002370 -0.000006 -0.001567 0.000227 0.477375 13 H -0.000059 -0.002363 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000029 0.002368 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002361 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003243 0.000914 0.000331 0.000120 2 C -0.044256 -0.054283 -0.000078 0.000416 3 C 0.392476 0.395241 -0.016196 -0.009447 4 C -0.009437 -0.016195 0.395246 0.392472 5 C 0.000417 -0.000078 -0.054304 -0.044240 6 C 0.000120 0.000330 0.000916 0.003242 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002363 0.002368 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002361 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001743 -0.000069 -0.000004 13 H 0.468287 -0.023468 0.000224 -0.000079 14 H -0.023468 0.477264 -0.001563 0.000223 15 H 0.000224 -0.001563 0.477299 -0.023465 16 H -0.000079 0.000223 -0.023465 0.468258 Mulliken atomic charges: 1 1 C -0.427173 2 C -0.219674 3 C -0.427100 4 C -0.427074 5 C -0.219673 6 C -0.427200 7 H 0.214968 8 H 0.208823 9 H 0.208823 10 H 0.217633 11 H 0.214944 12 H 0.217606 13 H 0.214937 14 H 0.217613 15 H 0.217585 16 H 0.214961 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005400 2 C -0.010850 3 C 0.005450 4 C 0.005472 5 C -0.010849 6 C 0.005378 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064380 2 C -0.168423 3 C 0.063866 4 C 0.064003 5 C -0.168422 6 C 0.064242 7 H 0.004836 8 H 0.022872 9 H 0.022872 10 H 0.003656 11 H 0.004792 12 H 0.003620 13 H 0.005021 14 H 0.003827 15 H 0.003792 16 H 0.005066 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072837 2 C -0.145550 3 C 0.072714 4 C 0.072860 5 C -0.145550 6 C 0.072689 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8259 YY= -35.7141 ZZ= -36.1388 XY= -0.0026 XZ= 0.0000 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1789 ZZ= 2.7541 XY= -0.0026 XZ= 0.0000 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0084 ZZZ= -1.4122 XYY= 0.0000 XXY= 0.0070 XXZ= 2.2518 XZZ= 0.0000 YZZ= -0.0025 YYZ= 1.4233 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3082 YYYY= -307.7563 ZZZZ= -89.1498 XXXY= -0.0187 XXXZ= 0.0001 YYYX= 0.0027 YYYZ= 0.0024 ZZZX= 0.0000 ZZZY= 0.0025 XXYY= -116.5139 XXZZ= -76.0117 YYZZ= -68.2300 XXYZ= 0.0011 YYXZ= 0.0000 ZZXY= -0.0068 N-N= 2.288157891354D+02 E-N=-9.959769671640D+02 KE= 2.312129051639D+02 Exact polarizability: 63.782 -0.007 74.268 0.000 0.017 50.335 Approx polarizability: 59.551 -0.008 74.201 0.000 0.026 47.594 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 -0.000303334 0.000015700 0.000041149 2 6 0.000184273 -0.000131799 -0.000136895 3 6 0.000023594 0.000092266 0.000133065 4 6 -0.000026135 0.000092024 0.000132175 5 6 -0.000184273 -0.000126084 -0.000136914 6 6 0.000305977 0.000015723 0.000042424 7 1 0.000044155 -0.000008393 -0.000013442 8 1 -0.000047950 0.000004356 -0.000004469 9 1 0.000047819 0.000003845 -0.000004488 10 1 -0.000050389 0.000003591 0.000008357 11 1 -0.000046886 -0.000004331 -0.000021123 12 1 0.000053087 0.000012182 0.000008633 13 1 0.000046311 0.000004715 -0.000024081 14 1 0.000008280 0.000013010 -0.000004094 15 1 -0.000010845 0.000004463 -0.000003805 16 1 -0.000043685 0.000008734 -0.000016492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305977 RMS 0.000091547 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 0.2908 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048719 1.209909 -0.188783 2 6 0 1.389518 -0.005954 0.405841 3 6 0 1.092370 -1.202866 -0.184740 4 6 0 -1.091349 -1.203515 -0.185547 5 6 0 -1.389510 -0.007271 0.405834 6 6 0 -1.049744 1.209291 -0.187999 7 1 0 1.274314 2.123979 0.329370 8 1 0 1.567022 -0.001830 1.467470 9 1 0 -1.567037 -0.004013 1.467462 10 1 0 -1.111371 1.284328 -1.259195 11 1 0 -1.275665 2.122726 0.331138 12 1 0 1.109668 1.283967 -1.260089 13 1 0 1.277787 -2.123929 0.334707 14 1 0 1.082797 -1.277789 -1.256102 15 1 0 -1.081177 -1.277426 -1.256976 16 1 0 -1.276374 -2.125183 0.332960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395724 0.000000 3 C 2.413173 1.367363 0.000000 4 C 3.225603 2.817550 2.183718 0.000000 5 C 2.789276 2.779028 2.817437 1.367344 0.000000 6 C 2.098463 2.789169 3.226014 2.413166 1.395745 7 H 1.074663 2.134417 3.371248 4.115059 3.412335 8 H 2.116630 1.076374 2.097041 3.353124 3.141366 9 H 3.325497 3.141378 3.352531 2.097027 1.076374 10 H 2.411909 3.269803 3.492428 2.709701 2.125538 11 H 2.550748 3.411753 4.115007 3.371174 2.134345 12 H 1.075590 2.125449 2.709431 3.490943 3.269325 13 H 3.382453 2.122112 1.073574 2.594346 3.405844 14 H 2.707207 2.115111 1.074021 2.424565 3.238603 15 H 3.444463 3.238199 2.424779 1.074024 2.115018 16 H 4.098916 3.406379 2.594152 1.073572 2.122183 6 7 8 9 10 6 C 0.000000 7 H 2.550602 0.000000 8 H 3.324885 2.428995 0.000000 9 H 2.116660 3.727851 3.134059 0.000000 10 H 1.075588 2.986644 4.032702 3.049936 0.000000 11 H 1.074665 2.549980 3.726373 2.428817 1.805287 12 H 2.412056 1.805300 3.049922 4.032763 2.221039 13 H 4.098900 4.247912 2.422831 3.724271 4.456995 14 H 3.445888 3.757982 3.046373 4.007733 3.373251 15 H 2.706929 4.431071 4.007831 3.046343 2.561933 16 H 3.382526 4.955946 3.725673 2.423003 3.766556 11 12 13 14 15 11 H 0.000000 12 H 2.987529 0.000000 13 H 4.955220 3.766350 0.000000 14 H 4.432288 2.561900 1.812359 0.000000 15 H 3.757787 3.370541 2.968962 2.163974 0.000000 16 H 4.247910 4.455705 2.554162 2.967976 1.812371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5344433 3.7568326 2.3794738 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8128190330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.603940866 A.U. after 11 cycles Convg = 0.4487D-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=4652799. 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= 2.92D+01 3.98D+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= 1.02D+00 2.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-05 2.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.67D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-12 4.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.47D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 62.51 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 -0.012978196 0.002284457 -0.001506960 2 6 0.000086997 -0.003668770 0.000435444 3 6 0.011919601 0.001233241 0.000381319 4 6 -0.011921834 0.001224686 0.000374056 5 6 -0.000084327 -0.003663459 0.000430650 6 6 0.012979499 0.002293779 -0.001513411 7 1 -0.000004115 -0.000140126 -0.000135678 8 1 0.000054160 -0.000133236 -0.000016830 9 1 -0.000055494 -0.000133728 -0.000017389 10 1 -0.000731374 0.000144672 0.000348441 11 1 0.000002872 -0.000135671 -0.000142888 12 1 0.000732677 0.000153732 0.000347447 13 1 0.000166563 0.000073328 0.000012331 14 1 -0.000629705 0.000199138 0.000491820 15 1 0.000625247 0.000190354 0.000491602 16 1 -0.000162570 0.000077602 0.000020047 ------------------------------------------------------------------- Cartesian Forces: Max 0.012979499 RMS 0.003735016 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 0.29069 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026631 1.213457 -0.190660 2 6 0 1.389399 -0.012151 0.406323 3 6 0 1.112385 -1.200437 -0.183472 4 6 0 -1.111370 -1.201106 -0.184270 5 6 0 -1.389387 -0.013458 0.406308 6 6 0 -1.027653 1.212849 -0.189908 7 1 0 1.273533 2.123006 0.327437 8 1 0 1.568616 -0.004422 1.467550 9 1 0 -1.568654 -0.006598 1.467532 10 1 0 -1.125328 1.287633 -1.259397 11 1 0 -1.274897 2.121803 0.329074 12 1 0 1.123650 1.287407 -1.260270 13 1 0 1.281073 -2.124415 0.335751 14 1 0 1.069542 -1.274477 -1.253425 15 1 0 -1.068009 -1.274239 -1.254266 16 1 0 -1.279593 -2.125623 0.334141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410711 0.000000 3 C 2.415428 1.355219 0.000000 4 C 3.225090 2.831300 2.223756 0.000000 5 C 2.774677 2.778786 2.831188 1.355207 0.000000 6 C 2.054284 2.774573 3.225485 2.415413 1.410728 7 H 1.075483 2.139753 3.366343 4.123024 3.414944 8 H 2.127590 1.076281 2.089132 3.367921 3.142626 9 H 3.312648 3.142653 3.367349 2.089116 1.076280 10 H 2.403878 3.284497 3.515035 2.711074 2.130056 11 H 2.528289 3.414411 4.122996 3.366302 2.139722 12 H 1.076544 2.130025 2.710902 3.513658 3.284066 13 H 3.388693 2.116217 1.073212 2.616621 3.404773 14 H 2.705758 2.109630 1.073367 2.429991 3.223541 15 H 3.421608 3.223240 2.430260 1.073369 2.109587 16 H 4.091887 3.405216 2.616381 1.073210 2.116248 6 7 8 9 10 6 C 0.000000 7 H 2.528139 0.000000 8 H 3.312028 2.431642 0.000000 9 H 2.127637 3.730020 3.137271 0.000000 10 H 1.076541 2.995067 4.045119 3.050854 0.000000 11 H 1.075485 2.548431 3.728610 2.431556 1.800403 12 H 2.404025 1.800417 3.050872 4.045226 2.248978 13 H 4.091927 4.247435 2.420334 3.726529 4.469602 14 H 3.422877 3.752815 3.043981 3.996399 3.373707 15 H 2.705567 4.418809 3.996562 3.043968 2.562518 16 H 3.388731 4.956747 3.727788 2.420413 3.770077 11 12 13 14 15 11 H 0.000000 12 H 2.995874 0.000000 13 H 4.956147 3.769959 0.000000 14 H 4.419889 2.562464 1.814558 0.000000 15 H 3.752714 3.371266 2.961274 2.137551 0.000000 16 H 4.247431 4.468389 2.560667 2.960279 1.814568 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5316587 3.7574362 2.3789459 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8009650162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.607081708 A.U. after 11 cycles Convg = 0.3128D-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=4652799. 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= 2.83D+01 3.78D+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= 9.72D-01 2.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-09 7.84D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-12 3.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-14 2.67D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.71 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 -0.023848125 0.003768036 -0.002387276 2 6 -0.000399085 -0.005746660 0.000986046 3 6 0.021504022 0.001807692 0.000619700 4 6 -0.021506019 0.001788558 0.000622240 5 6 0.000403529 -0.005743272 0.000976995 6 6 0.023847633 0.003781404 -0.002413261 7 1 -0.000227484 -0.000186281 -0.000198227 8 1 0.000232101 -0.000224766 -0.000006349 9 1 -0.000233593 -0.000223734 -0.000007269 10 1 -0.001112713 0.000269774 0.000366855 11 1 0.000229345 -0.000185363 -0.000201151 12 1 0.001111627 0.000272937 0.000367837 13 1 0.000407986 0.000010618 0.000062678 14 1 -0.001083149 0.000301057 0.000572803 15 1 0.001078859 0.000298464 0.000572541 16 1 -0.000404932 0.000011537 0.000065838 ------------------------------------------------------------------- Cartesian Forces: Max 0.023848125 RMS 0.006746535 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.58130 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004069 1.216829 -0.192583 2 6 0 1.388878 -0.017430 0.407200 3 6 0 1.132369 -1.198716 -0.182649 4 6 0 -1.131355 -1.199402 -0.183447 5 6 0 -1.388861 -0.018734 0.407177 6 6 0 -1.005092 1.216234 -0.191855 7 1 0 1.270371 2.121870 0.325635 8 1 0 1.571513 -0.006545 1.467683 9 1 0 -1.571566 -0.008710 1.467655 10 1 0 -1.137201 1.290766 -1.258651 11 1 0 -1.271713 2.120676 0.327248 12 1 0 1.135506 1.290565 -1.259520 13 1 0 1.286782 -2.124977 0.336478 14 1 0 1.057899 -1.271582 -1.250382 15 1 0 -1.056408 -1.271362 -1.251212 16 1 0 -1.285271 -2.126183 0.334897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425207 0.000000 3 C 2.418970 1.345048 0.000000 4 C 3.224639 2.845610 2.263724 0.000000 5 C 2.759066 2.777739 2.845497 1.345036 0.000000 6 C 2.009161 2.758964 3.225028 2.418949 1.425225 7 H 1.076367 2.144132 3.362096 4.130170 3.414726 8 H 2.138954 1.076150 2.082718 3.384470 3.144620 9 H 3.300338 3.144657 3.383915 2.082708 1.076149 10 H 2.393117 3.296591 3.536418 2.712386 2.133801 11 H 2.503268 3.414182 4.130129 3.362058 2.144106 12 H 1.077528 2.133777 2.712228 3.535043 3.296145 13 H 3.395218 2.111203 1.072985 2.640909 3.405925 14 H 2.704446 2.104762 1.072805 2.436472 3.209947 15 H 3.399612 3.209688 2.436770 1.072808 2.104722 16 H 4.085957 3.406338 2.640650 1.072983 2.111231 6 7 8 9 10 6 C 0.000000 7 H 2.503139 0.000000 8 H 3.299719 2.434156 0.000000 9 H 2.139008 3.730977 3.143079 0.000000 10 H 1.077526 2.999517 4.056236 3.051238 0.000000 11 H 1.076369 2.542086 3.729557 2.434075 1.794971 12 H 2.393239 1.794986 3.051268 4.056333 2.272707 13 H 4.086015 4.246893 2.418357 3.732064 4.481901 14 H 3.400829 3.747598 3.041710 3.987061 3.374042 15 H 2.704257 4.406175 3.987245 3.041696 2.563413 16 H 3.395250 4.957555 3.733267 2.418429 3.773176 11 12 13 14 15 11 H 0.000000 12 H 3.000271 0.000000 13 H 4.956971 3.773065 0.000000 14 H 4.407201 2.563338 1.816259 0.000000 15 H 3.747508 3.371650 2.956342 2.114307 0.000000 16 H 4.246887 4.480680 2.572054 2.955317 1.816270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5273253 3.7579423 2.3780645 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7831380862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.611718725 A.U. after 11 cycles Convg = 0.3604D-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=4652799. 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 3.51D+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= 9.18D-01 2.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-09 9.41D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-12 4.32D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 3.15D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 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 -0.031836602 0.004501490 -0.002897930 2 6 -0.000927632 -0.006294935 0.001564437 3 6 0.027691951 0.001575784 0.000486963 4 6 -0.027692832 0.001552273 0.000484580 5 6 0.000932376 -0.006291763 0.001552964 6 6 0.031835107 0.004520569 -0.002929849 7 1 -0.000546160 -0.000211624 -0.000224073 8 1 0.000403809 -0.000217903 0.000004013 9 1 -0.000405668 -0.000216713 0.000002780 10 1 -0.001198083 0.000343474 0.000421296 11 1 0.000548864 -0.000210417 -0.000226249 12 1 0.001196193 0.000345899 0.000421240 13 1 0.000898324 -0.000033191 0.000029968 14 1 -0.001190185 0.000336082 0.000638407 15 1 0.001185438 0.000333975 0.000638802 16 1 -0.000894899 -0.000033001 0.000032650 ------------------------------------------------------------------- Cartesian Forces: Max 0.031836602 RMS 0.008803139 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.87191 # 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 0.980986 1.219877 -0.194435 2 6 0 1.388058 -0.021701 0.408321 3 6 0 1.152133 -1.197666 -0.182199 4 6 0 -1.151120 -1.198370 -0.183000 5 6 0 -1.388038 -0.023002 0.408289 6 6 0 -0.982009 1.219296 -0.193729 7 1 0 1.264697 2.120588 0.324041 8 1 0 1.575309 -0.007942 1.467823 9 1 0 -1.575377 -0.010097 1.467785 10 1 0 -1.146584 1.293720 -1.257046 11 1 0 -1.266016 2.119402 0.325639 12 1 0 1.144871 1.293533 -1.257914 13 1 0 1.296100 -2.125630 0.336608 14 1 0 1.048454 -1.269146 -1.247113 15 1 0 -1.047002 -1.268940 -1.247935 16 1 0 -1.294561 -2.126837 0.335046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438936 0.000000 3 C 2.423625 1.336888 0.000000 4 C 3.223960 2.860355 2.303253 0.000000 5 C 2.742316 2.776096 2.860241 1.336877 0.000000 6 C 1.962995 2.742217 3.224345 2.423597 1.438955 7 H 1.077307 2.147491 3.358535 4.136271 3.411610 8 H 2.150317 1.076010 2.077762 3.402315 3.147105 9 H 3.287978 3.147149 3.401776 2.077757 1.076008 10 H 2.379317 3.305781 3.556178 2.713688 2.136679 11 H 2.475609 3.411050 4.136216 3.358500 2.147468 12 H 1.078550 2.136660 2.713538 3.554798 3.305318 13 H 3.402017 2.107158 1.072848 2.668086 3.410392 14 H 2.703316 2.100455 1.072334 2.444478 3.198394 15 H 3.378876 3.198172 2.444804 1.072338 2.100416 16 H 4.081538 3.410778 2.667810 1.072846 2.107183 6 7 8 9 10 6 C 0.000000 7 H 2.475500 0.000000 8 H 3.287362 2.436258 0.000000 9 H 2.150377 3.730146 3.150687 0.000000 10 H 1.078549 2.999638 4.065457 3.050984 0.000000 11 H 1.077308 2.530714 3.728713 2.436179 1.789108 12 H 2.379416 1.789123 3.051025 4.065542 2.291455 13 H 4.081613 4.246352 2.417066 3.741713 4.494262 14 H 3.380051 3.742403 3.039587 3.979996 3.374399 15 H 2.703127 4.393627 3.980198 3.039573 2.564610 16 H 3.402043 4.958885 3.742867 2.417135 3.775826 11 12 13 14 15 11 H 0.000000 12 H 3.000346 0.000000 13 H 4.958311 3.775718 0.000000 14 H 4.394608 2.564514 1.817434 0.000000 15 H 3.742321 3.372043 2.955472 2.095456 0.000000 16 H 4.246345 4.493025 2.590661 2.954417 1.817444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5220595 3.7584679 2.3769654 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7663815377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.617290573 A.U. after 11 cycles Convg = 0.3450D-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=4652799. 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= 2.60D+01 3.19D+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= 8.67D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.33D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-07 1.27D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-09 9.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 3.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 59.43 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 -0.036612184 0.004477084 -0.003036711 2 6 -0.001564487 -0.005625697 0.002040255 3 6 0.030955556 0.000922503 0.000112808 4 6 -0.030955322 0.000896710 0.000107631 5 6 0.001568375 -0.005622511 0.002026997 6 6 0.036610033 0.004500206 -0.003070791 7 1 -0.000965645 -0.000231505 -0.000211643 8 1 0.000563740 -0.000132475 0.000006075 9 1 -0.000565577 -0.000131269 0.000004688 10 1 -0.000994249 0.000366079 0.000499909 11 1 0.000968704 -0.000230123 -0.000213443 12 1 0.000992168 0.000367723 0.000499727 13 1 0.001528604 -0.000074379 -0.000037375 14 1 -0.001043030 0.000297192 0.000653481 15 1 0.001038365 0.000295216 0.000653597 16 1 -0.001525052 -0.000074756 -0.000035204 ------------------------------------------------------------------- Cartesian Forces: Max 0.036612184 RMS 0.009945315 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 1.16251 # 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 0.957607 1.222484 -0.196152 2 6 0 1.386896 -0.024960 0.409606 3 6 0 1.171702 -1.197181 -0.182080 4 6 0 -1.170688 -1.197900 -0.182885 5 6 0 -1.386874 -0.026259 0.409565 6 6 0 -0.958632 1.221919 -0.195467 7 1 0 1.256252 2.119213 0.322745 8 1 0 1.579880 -0.008429 1.467908 9 1 0 -1.579961 -0.010575 1.467860 10 1 0 -1.153045 1.296465 -1.254722 11 1 0 -1.257548 2.118037 0.324330 12 1 0 1.151315 1.296286 -1.255590 13 1 0 1.309583 -2.126349 0.336110 14 1 0 1.041461 -1.267347 -1.243792 15 1 0 -1.040041 -1.267155 -1.244611 16 1 0 -1.308018 -2.127562 0.334563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451671 0.000000 3 C 2.429159 1.330603 0.000000 4 C 3.223054 2.875425 2.342390 0.000000 5 C 2.724490 2.773770 2.875311 1.330593 0.000000 6 C 1.916239 2.724393 3.223436 2.429125 1.451690 7 H 1.078223 2.149904 3.355661 4.141128 3.405393 8 H 2.161358 1.075881 2.074175 3.421343 3.149926 9 H 3.275457 3.149976 3.420816 2.074176 1.075879 10 H 2.362392 3.311714 3.573972 2.714959 2.138721 11 H 2.445368 3.404818 4.141059 3.355630 2.149883 12 H 1.079527 2.138706 2.714814 3.572584 3.311235 13 H 3.409087 2.104095 1.072794 2.698725 3.418575 14 H 2.702562 2.096802 1.071969 2.454373 3.189154 15 H 3.359787 3.188966 2.454724 1.071973 2.096763 16 H 4.078912 3.418937 2.698433 1.072792 2.104119 6 7 8 9 10 6 C 0.000000 7 H 2.445279 0.000000 8 H 3.274845 2.437825 0.000000 9 H 2.161422 3.727115 3.159841 0.000000 10 H 1.079526 2.995001 4.072388 3.050092 0.000000 11 H 1.078224 2.513800 3.725670 2.437744 1.783062 12 H 2.362471 1.783076 3.050146 4.072460 2.304361 13 H 4.079004 4.245918 2.416530 3.755905 4.506766 14 H 3.360923 3.737508 3.037777 3.975473 3.374775 15 H 2.702373 4.381444 3.975693 3.037763 2.566129 16 H 3.409108 4.960919 3.757013 2.416598 3.778068 11 12 13 14 15 11 H 0.000000 12 H 2.995671 0.000000 13 H 4.960354 3.777961 0.000000 14 H 4.382382 2.566013 1.818204 0.000000 15 H 3.737434 3.372446 2.959329 2.081502 0.000000 16 H 4.245911 4.505512 2.617602 2.958247 1.818214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5164355 3.7587543 2.3756866 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7562478238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623323649 A.U. after 11 cycles Convg = 0.2979D-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=4652799. 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= 2.50D+01 2.87D+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= 8.23D-01 1.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-07 1.36D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-09 8.57D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-14 2.92D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 58.28 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 -0.038493348 0.003875103 -0.002857296 2 6 -0.002232699 -0.004363832 0.002291750 3 6 0.032085376 0.000257012 -0.000295789 4 6 -0.032084202 0.000230337 -0.000302676 5 6 0.002235195 -0.004360383 0.002277254 6 6 0.038490959 0.003900542 -0.002891274 7 1 -0.001384067 -0.000236390 -0.000170348 8 1 0.000683036 0.000001213 -0.000005466 9 1 -0.000684661 0.000002376 -0.000006909 10 1 -0.000625545 0.000355260 0.000557096 11 1 0.001387085 -0.000234861 -0.000171849 12 1 0.000623675 0.000356043 0.000556932 13 1 0.002199056 -0.000094025 -0.000119311 14 1 -0.000748886 0.000204296 0.000627832 15 1 0.000744605 0.000202290 0.000627633 16 1 -0.002195576 -0.000094981 -0.000117579 ------------------------------------------------------------------- Cartesian Forces: Max 0.038493348 RMS 0.010354119 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 1.45311 # 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 0.934237 1.224568 -0.197681 2 6 0 1.385363 -0.027296 0.410965 3 6 0 1.191158 -1.197095 -0.182230 4 6 0 -1.190144 -1.197831 -0.183040 5 6 0 -1.385340 -0.028593 0.410915 6 6 0 -0.935263 1.224018 -0.197016 7 1 0 1.245175 2.117783 0.321801 8 1 0 1.585073 -0.007889 1.467862 9 1 0 -1.585165 -0.010027 1.467803 10 1 0 -1.156484 1.298992 -1.251870 11 1 0 -1.246449 2.116617 0.323377 12 1 0 1.154741 1.298815 -1.252738 13 1 0 1.327583 -2.127024 0.335008 14 1 0 1.036992 -1.266335 -1.240534 15 1 0 -1.035601 -1.266157 -1.241353 16 1 0 -1.325994 -2.128245 0.333472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463259 0.000000 3 C 2.435302 1.325905 0.000000 4 C 3.221990 2.890714 2.381303 0.000000 5 C 2.705778 2.770703 2.890599 1.325896 0.000000 6 C 1.869500 2.705685 3.222371 2.435264 1.463279 7 H 1.079063 2.151503 3.353413 4.144748 3.396245 8 H 2.171767 1.075775 2.071758 3.441405 3.152922 9 H 3.262736 3.152973 3.440888 2.071763 1.075773 10 H 2.342641 3.314369 3.589708 2.716183 2.140026 11 H 2.413016 3.395654 4.144666 3.353385 2.151483 12 H 1.080407 2.140014 2.716040 3.588311 3.313874 13 H 3.416379 2.101896 1.072807 2.733263 3.430616 14 H 2.702351 2.093808 1.071713 2.466398 3.182292 15 H 3.342637 3.182137 2.466772 1.071717 2.093770 16 H 4.078250 3.430954 2.732956 1.072805 2.101918 6 7 8 9 10 6 C 0.000000 7 H 2.412943 0.000000 8 H 3.262132 2.438743 0.000000 9 H 2.171834 3.721790 3.170239 0.000000 10 H 1.080406 2.985771 4.076888 3.048593 0.000000 11 H 1.079064 2.491625 3.720335 2.438659 1.777078 12 H 2.342704 1.777093 3.048659 4.076947 2.311226 13 H 4.078358 4.245627 2.416690 3.774785 4.519552 14 H 3.343737 3.733160 3.036361 3.973551 3.375258 15 H 2.702162 4.369947 3.973791 3.036348 2.568017 16 H 3.416395 4.963849 3.775852 2.416759 3.779946 11 12 13 14 15 11 H 0.000000 12 H 2.986411 0.000000 13 H 4.963292 3.779838 0.000000 14 H 4.370845 2.567880 1.818670 0.000000 15 H 3.733095 3.372952 2.968273 2.072593 0.000000 16 H 4.245619 4.518279 2.653578 2.967168 1.818680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5111204 3.7583077 2.3741865 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7575744809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.629462872 A.U. after 11 cycles Convg = 0.2407D-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=4652799. 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= 2.42D+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= 7.88D-01 1.86D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-07 1.37D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.31D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-14 2.74D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 57.21 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 -0.037952957 0.002941509 -0.002466844 2 6 -0.002841032 -0.002995428 0.002305500 3 6 0.031831235 -0.000191642 -0.000622026 4 6 -0.031829452 -0.000218355 -0.000629811 5 6 0.002842071 -0.002991567 0.002290075 6 6 0.037950661 0.002967809 -0.002498867 7 1 -0.001704578 -0.000232540 -0.000115118 8 1 0.000752409 0.000150237 -0.000030141 9 1 -0.000753729 0.000151321 -0.000031578 10 1 -0.000220445 0.000324683 0.000577290 11 1 0.001707314 -0.000230957 -0.000116310 12 1 0.000218970 0.000324589 0.000577209 13 1 0.002822344 -0.000079374 -0.000196550 14 1 -0.000402829 0.000081358 0.000576411 15 1 0.000399093 0.000079246 0.000575919 16 1 -0.002819075 -0.000080888 -0.000195157 ------------------------------------------------------------------- Cartesian Forces: Max 0.037952957 RMS 0.010213778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0018161942 Current lowest Hessian eigenvalue = 0.0005952243 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 1.74371 # 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 0.911231 1.226078 -0.198988 2 6 0 1.383453 -0.028842 0.412319 3 6 0 1.210671 -1.197234 -0.182586 4 6 0 -1.209655 -1.197986 -0.183401 5 6 0 -1.383430 -0.030137 0.412259 6 6 0 -0.912258 1.225544 -0.198341 7 1 0 1.231957 2.116285 0.321233 8 1 0 1.590750 -0.006278 1.467609 9 1 0 -1.590851 -0.008409 1.467540 10 1 0 -1.157128 1.301295 -1.248679 11 1 0 -1.233212 2.115131 0.322801 12 1 0 1.155374 1.301114 -1.249546 13 1 0 1.350328 -2.127469 0.333367 14 1 0 1.035005 -1.266221 -1.237395 15 1 0 -1.033639 -1.266058 -1.238215 16 1 0 -1.348715 -2.128703 0.331840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473605 0.000000 3 C 2.441797 1.322462 0.000000 4 C 3.220945 2.906199 2.420326 0.000000 5 C 2.686478 2.766883 2.906082 1.322453 0.000000 6 C 1.823489 2.686388 3.221324 2.441755 1.473625 7 H 1.079798 2.152398 3.351670 4.147351 3.384621 8 H 2.181282 1.075694 2.070260 3.462408 3.155959 9 H 3.249874 3.156009 3.461899 2.070268 1.075692 10 H 2.320693 3.314020 3.603564 2.717349 2.140710 11 H 2.379352 3.384017 4.147257 3.351647 2.152380 12 H 1.081161 2.140700 2.717205 3.602156 3.313510 13 H 3.423811 2.100373 1.072869 2.772093 3.446514 14 H 2.702806 2.091430 1.071559 2.480737 3.177749 15 H 3.327650 3.177625 2.481133 1.071564 2.091392 16 H 4.079667 3.446830 2.771773 1.072867 2.100394 6 7 8 9 10 6 C 0.000000 7 H 2.379293 0.000000 8 H 3.249281 2.438890 0.000000 9 H 2.181350 3.714376 3.181602 0.000000 10 H 1.081161 2.972635 4.079068 3.046520 0.000000 11 H 1.079798 2.465170 3.712913 2.438801 1.771346 12 H 2.320742 1.771360 3.046597 4.079112 2.312501 13 H 4.079792 4.245422 2.417387 3.798328 4.532838 14 H 3.328717 3.729539 3.035351 3.974151 3.376049 15 H 2.702620 4.359478 3.974412 3.035338 2.570343 16 H 3.423823 4.967887 3.799357 2.417456 3.781486 11 12 13 14 15 11 H 0.000000 12 H 2.973254 0.000000 13 H 4.967337 3.781375 0.000000 14 H 4.360339 2.570184 1.818919 0.000000 15 H 3.729482 3.373763 2.982482 2.068644 0.000000 16 H 4.245415 4.531543 2.699043 2.981357 1.818929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5067549 3.7563441 2.3723001 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7716058270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.635447240 A.U. after 11 cycles Convg = 0.1994D-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=4652799. 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= 2.35D+01 2.63D+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= 7.61D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.29D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.41D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-12 4.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.26 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 -0.035427237 0.001887581 -0.001968912 2 6 -0.003297043 -0.001787609 0.002131382 3 6 0.030743204 -0.000366388 -0.000831522 4 6 -0.030741147 -0.000392642 -0.000839688 5 6 0.003296822 -0.001783334 0.002115241 6 6 0.035425257 0.001913531 -0.001997491 7 1 -0.001863303 -0.000228542 -0.000058140 8 1 0.000774069 0.000287999 -0.000063062 9 1 -0.000775058 0.000288970 -0.000064456 10 1 0.000125048 0.000281691 0.000560948 11 1 0.001865655 -0.000227020 -0.000058955 12 1 -0.000126094 0.000280773 0.000560940 13 1 0.003337772 -0.000025092 -0.000257054 14 1 -0.000065756 -0.000050289 0.000513696 15 1 0.000062616 -0.000052529 0.000512962 16 1 -0.003334806 -0.000027101 -0.000255889 ------------------------------------------------------------------- Cartesian Forces: Max 0.035427237 RMS 0.009667709 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 2.03431 # 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 0.889008 1.226990 -0.200051 2 6 0 1.381196 -0.029739 0.413610 3 6 0 1.230501 -1.197439 -0.183096 4 6 0 -1.229484 -1.198209 -0.183917 5 6 0 -1.381173 -0.031031 0.413540 6 6 0 -0.890037 1.226473 -0.199422 7 1 0 1.217350 2.114660 0.321040 8 1 0 1.596802 -0.003605 1.467091 9 1 0 -1.596909 -0.005729 1.467012 10 1 0 -1.155457 1.303351 -1.245313 11 1 0 -1.218588 2.113517 0.322603 12 1 0 1.153695 1.303159 -1.246180 13 1 0 1.378030 -2.127444 0.331274 14 1 0 1.035439 -1.267089 -1.234385 15 1 0 -1.034097 -1.266943 -1.235211 16 1 0 -1.376395 -2.128695 0.329755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482632 0.000000 3 C 2.448420 1.319959 0.000000 4 C 3.220226 2.921987 2.459985 0.000000 5 C 2.666990 2.762370 2.921870 1.319950 0.000000 6 C 1.779045 2.666904 3.220605 2.448377 1.482652 7 H 1.080418 2.152641 3.350273 4.149347 3.371183 8 H 2.189681 1.075635 2.069428 3.484364 3.158965 9 H 3.237048 3.159010 3.483859 2.069438 1.075632 10 H 2.297442 3.311157 3.615944 2.718427 2.140869 11 H 2.345434 3.370565 4.149240 3.350255 2.152624 12 H 1.081779 2.140859 2.718278 3.614524 3.310633 13 H 3.431279 2.099322 1.072963 2.815675 3.466254 14 H 2.704019 2.089611 1.071498 2.497620 3.175455 15 H 3.315055 3.175362 2.498035 1.071503 2.089574 16 H 4.083304 3.466548 2.815344 1.072961 2.099341 6 7 8 9 10 6 C 0.000000 7 H 2.345387 0.000000 8 H 3.236469 2.438128 0.000000 9 H 2.189748 3.705315 3.193712 0.000000 10 H 1.081779 2.956670 4.079240 3.043892 0.000000 11 H 1.080418 2.435939 3.703847 2.438032 1.765989 12 H 2.297482 1.766002 3.043980 4.079267 2.309152 13 H 4.083445 4.245158 2.418394 3.826465 4.546926 14 H 3.316091 3.726750 3.034715 3.977164 3.377470 15 H 2.703837 4.350422 3.977447 3.034703 2.573178 16 H 3.431286 4.973294 3.827459 2.418463 3.782670 11 12 13 14 15 11 H 0.000000 12 H 2.957277 0.000000 13 H 4.972750 3.782555 0.000000 14 H 4.351247 2.572994 1.819029 0.000000 15 H 3.726705 3.375201 3.002114 2.069536 0.000000 16 H 4.245151 4.545608 2.754426 3.000974 1.819039 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5038943 3.7517265 2.3697051 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7937060136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.641080093 A.U. after 11 cycles Convg = 0.1919D-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=4652799. 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= 2.30D+01 2.58D+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= 7.40D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-07 1.33D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-09 7.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 4.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.67D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.44 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 -0.031289171 0.000869741 -0.001446261 2 6 -0.003515578 -0.000849206 0.001842403 3 6 0.029170001 -0.000308849 -0.000934200 4 6 -0.029167936 -0.000334319 -0.000942471 5 6 0.003514400 -0.000844677 0.001825755 6 6 0.031287627 0.000894316 -0.001470235 7 1 -0.001836547 -0.000228713 -0.000007361 8 1 0.000755160 0.000396312 -0.000097016 9 1 -0.000755836 0.000397129 -0.000098345 10 1 0.000356572 0.000228897 0.000514741 11 1 0.001838523 -0.000227365 -0.000007705 12 1 -0.000357255 0.000227254 0.000514746 13 1 0.003708229 0.000066435 -0.000295980 14 1 0.000233087 -0.000174310 0.000448898 15 1 -0.000235649 -0.000176667 0.000447975 16 1 -0.003705627 0.000064022 -0.000294944 ------------------------------------------------------------------- Cartesian Forces: Max 0.031289171 RMS 0.008824323 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 2.32490 # 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 0.868101 1.227301 -0.200866 2 6 0 1.378669 -0.030120 0.414807 3 6 0 1.250999 -1.197575 -0.183730 4 6 0 -1.249980 -1.198363 -0.184556 5 6 0 -1.378647 -0.031409 0.414725 6 6 0 -0.869131 1.226802 -0.200252 7 1 0 1.202292 2.112824 0.321208 8 1 0 1.603149 0.000076 1.466280 9 1 0 -1.603261 -0.002042 1.466190 10 1 0 -1.152132 1.305099 -1.241915 11 1 0 -1.203514 2.111690 0.322771 12 1 0 1.150364 1.304890 -1.242782 13 1 0 1.410959 -2.126657 0.328822 14 1 0 1.038320 -1.269010 -1.231496 15 1 0 -1.036998 -1.268885 -1.232328 16 1 0 -1.409303 -2.127929 0.327311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490249 0.000000 3 C 2.454981 1.318142 0.000000 4 C 3.220308 2.938337 2.500979 0.000000 5 C 2.647863 2.757316 2.938219 1.318134 0.000000 6 C 1.737232 2.647782 3.220687 2.454937 1.490267 7 H 1.080923 2.152226 3.349041 4.151312 3.356743 8 H 2.196760 1.075592 2.069036 3.507401 3.161940 9 H 3.224591 3.161976 3.506898 2.069047 1.075589 10 H 2.274022 3.306432 3.627420 2.719358 2.140565 11 H 2.312559 3.356112 4.151194 3.349029 2.152208 12 H 1.082258 2.140555 2.719201 3.625986 3.305892 13 H 3.438648 2.098548 1.073075 2.864591 3.489892 14 H 2.706057 2.088301 1.071517 2.517418 3.175442 15 H 3.305187 3.175380 2.517851 1.071523 2.088266 16 H 4.089390 3.490164 2.864250 1.073073 2.098566 6 7 8 9 10 6 C 0.000000 7 H 2.312519 0.000000 8 H 3.224027 2.436305 0.000000 9 H 2.196823 3.695235 3.206410 0.000000 10 H 1.082258 2.939232 4.077865 3.040719 0.000000 11 H 1.080922 2.405806 3.693763 2.436200 1.761100 12 H 2.274055 1.761113 3.040817 4.077873 2.302496 13 H 4.089549 4.244620 2.419450 3.859160 4.562192 14 H 3.306193 3.724860 3.034404 3.982546 3.379975 15 H 2.705885 4.343253 3.982853 3.034393 2.576576 16 H 3.438652 4.980407 3.860119 2.419517 3.783424 11 12 13 14 15 11 H 0.000000 12 H 2.939834 0.000000 13 H 4.979869 3.783301 0.000000 14 H 4.344042 2.576363 1.819068 0.000000 15 H 3.724829 3.377718 3.027450 2.075318 0.000000 16 H 4.244614 4.560848 2.820262 3.026298 1.819078 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5029950 3.7428920 2.3658909 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8113756932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646214631 A.U. after 11 cycles Convg = 0.1996D-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=4652799. 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 2.53D+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= 7.22D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 7.41D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 2.58D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.74 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 -0.025919351 -0.000002959 -0.000960254 2 6 -0.003423023 -0.000206157 0.001510424 3 6 0.027309941 -0.000097974 -0.000953521 4 6 -0.027308044 -0.000122398 -0.000961789 5 6 0.003421209 -0.000201681 0.001493534 6 6 0.025918281 0.000019403 -0.000978797 7 1 -0.001637526 -0.000230997 0.000032357 8 1 0.000704071 0.000464003 -0.000124197 9 1 -0.000704481 0.000464620 -0.000125445 10 1 0.000456933 0.000167400 0.000445702 11 1 0.001639203 -0.000229911 0.000032578 12 1 -0.000457370 0.000165155 0.000445636 13 1 0.003911362 0.000186779 -0.000313874 14 1 0.000485589 -0.000278459 0.000385802 15 1 -0.000487625 -0.000280901 0.000384740 16 1 -0.003909168 0.000184077 -0.000312896 ------------------------------------------------------------------- Cartesian Forces: Max 0.027309941 RMS 0.007781472 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 2.61546 # 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 0.849212 1.227024 -0.201435 2 6 0 1.376032 -0.030109 0.415901 3 6 0 1.272564 -1.197529 -0.184469 4 6 0 -1.271544 -1.198336 -0.185302 5 6 0 -1.376012 -0.031394 0.415805 6 6 0 -0.850243 1.226542 -0.200834 7 1 0 1.187863 2.110706 0.321705 8 1 0 1.609721 0.004656 1.465192 9 1 0 -1.609835 0.002543 1.465090 10 1 0 -1.147935 1.306430 -1.238632 11 1 0 -1.189070 2.109581 0.323273 12 1 0 1.146164 1.306196 -1.239499 13 1 0 1.449361 -2.124782 0.326109 14 1 0 1.043835 -1.272037 -1.228726 15 1 0 -1.042530 -1.271935 -1.229567 16 1 0 -1.447685 -2.126080 0.324607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496338 0.000000 3 C 2.461295 1.316821 0.000000 4 C 3.221838 2.955649 2.544109 0.000000 5 C 2.629872 2.752044 2.955529 1.316813 0.000000 6 C 1.699455 2.629797 3.222219 2.461254 1.496356 7 H 1.081320 2.151132 3.347805 4.153974 3.342290 8 H 2.202317 1.075560 2.068889 3.531715 3.164982 9 H 3.213032 3.165007 3.531210 2.068899 1.075557 10 H 2.251817 3.300640 3.638665 2.720043 2.139849 11 H 2.282284 3.341646 4.153844 3.347800 2.151112 12 H 1.082601 2.139836 2.719872 3.637214 3.300083 13 H 3.445734 2.097878 1.073194 2.919447 3.517535 14 H 2.708969 2.087472 1.071607 2.540698 3.177945 15 H 3.298567 3.177915 2.541147 1.071613 2.087439 16 H 4.098264 3.517785 2.919096 1.073192 2.097895 6 7 8 9 10 6 C 0.000000 7 H 2.282251 0.000000 8 H 3.212486 2.433304 0.000000 9 H 2.202375 3.684941 3.219557 0.000000 10 H 1.082602 2.921894 4.075529 3.037035 0.000000 11 H 1.081319 2.376934 3.683465 2.433187 1.756784 12 H 2.251845 1.756796 3.037144 4.075517 2.294099 13 H 4.098441 4.243554 2.420274 3.896341 4.579036 14 H 3.299544 3.723913 3.034364 3.990384 3.384146 15 H 2.708810 4.338589 3.990720 3.034354 2.580535 16 H 3.445736 4.989637 3.897268 2.420337 3.783608 11 12 13 14 15 11 H 0.000000 12 H 2.922499 0.000000 13 H 4.989104 3.783472 0.000000 14 H 4.339344 2.580285 1.819104 0.000000 15 H 3.723901 3.381899 3.058921 2.086365 0.000000 16 H 4.243549 4.577663 2.897047 3.057762 1.819113 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5044042 3.7278300 2.3601467 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8025545587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.650757541 A.U. after 11 cycles Convg = 0.2148D-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=4652799. 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= 2.22D+01 2.50D+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= 7.07D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-07 1.23D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 6.99D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 2.52D-08. Inverted reduced A of dimension 313 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 -0.019831263 -0.000658715 -0.000555601 2 6 -0.002967375 0.000153638 0.001195654 3 6 0.025268113 0.000182416 -0.000911297 4 6 -0.025266471 0.000159295 -0.000919568 5 6 0.002965231 0.000157643 0.001178874 6 6 0.019830638 -0.000639145 -0.000568298 7 1 -0.001311861 -0.000228679 0.000057441 8 1 0.000629484 0.000485336 -0.000137253 9 1 -0.000629689 0.000485706 -0.000138410 10 1 0.000439308 0.000099800 0.000360443 11 1 0.001313343 -0.000227904 0.000058285 12 1 -0.000439633 0.000097087 0.000360223 13 1 0.003933278 0.000322003 -0.000314466 14 1 0.000693996 -0.000352576 0.000324319 15 1 -0.000695573 -0.000355049 0.000323168 16 1 -0.003931524 0.000319144 -0.000313512 ------------------------------------------------------------------- Cartesian Forces: Max 0.025268113 RMS 0.006654196 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 2.90592 # 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 0.833202 1.226200 -0.201777 2 6 0 1.373586 -0.029838 0.416907 3 6 0 1.295524 -1.197206 -0.185302 4 6 0 -1.294503 -1.198035 -0.186143 5 6 0 -1.373568 -0.031120 0.416795 6 6 0 -0.834233 1.225734 -0.201185 7 1 0 1.175220 2.108304 0.322452 8 1 0 1.616415 0.009918 1.463916 9 1 0 -1.616532 0.007808 1.463801 10 1 0 -1.143716 1.307184 -1.235636 11 1 0 -1.176411 2.107186 0.324033 12 1 0 1.141941 1.306917 -1.236506 13 1 0 1.493125 -2.121502 0.323251 14 1 0 1.052340 -1.276144 -1.226118 15 1 0 -1.051052 -1.276070 -1.226971 16 1 0 -1.491431 -2.122831 0.321757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500804 0.000000 3 C 2.467166 1.315864 0.000000 4 C 3.225568 2.974399 2.590028 0.000000 5 C 2.614061 2.747154 2.974278 1.315856 0.000000 6 C 1.667435 2.613994 3.225951 2.467130 1.500821 7 H 1.081619 2.149400 3.346443 4.158134 3.329016 8 H 2.206195 1.075534 2.068826 3.557428 3.168303 9 H 3.203096 3.168313 3.556919 2.068834 1.075532 10 H 2.232405 3.294744 3.650352 2.720348 2.138789 11 H 2.256359 3.328360 4.157991 3.346448 2.149378 12 H 1.082820 2.138773 2.720157 3.648877 3.294166 13 H 3.452283 2.097170 1.073310 2.980460 3.549137 14 H 2.712752 2.087106 1.071759 2.568136 3.183438 15 H 3.295874 3.183441 2.568601 1.071765 2.087076 16 H 4.110232 3.549365 2.980102 1.073308 2.097184 6 7 8 9 10 6 C 0.000000 7 H 2.256330 0.000000 8 H 3.202569 2.429160 0.000000 9 H 2.206245 3.675410 3.232948 0.000000 10 H 1.082821 2.906354 4.072936 3.032968 0.000000 11 H 1.081618 2.351631 3.673928 2.429026 1.753180 12 H 2.232430 1.753191 3.033086 4.072900 2.285657 13 H 4.110428 4.241736 2.420593 3.937611 4.597711 14 H 3.296823 3.723930 3.034538 4.000884 3.390626 15 H 2.712613 4.337163 4.001252 3.034529 2.584930 16 H 3.452284 5.001352 3.938509 2.420648 3.783039 11 12 13 14 15 11 H 0.000000 12 H 2.906969 0.000000 13 H 5.000822 3.782886 0.000000 14 H 4.337882 2.584636 1.819193 0.000000 15 H 3.723943 3.388381 3.096898 2.103392 0.000000 16 H 4.241732 4.596303 2.984557 3.095734 1.819202 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5082986 3.7043448 2.3516428 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7363103075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.654684034 A.U. after 11 cycles Convg = 0.2252D-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=4652799. 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 2.47D+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= 6.94D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-07 1.17D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 6.60D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 3.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 2.46D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 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 -0.013776515 -0.001064400 -0.000262155 2 6 -0.002149777 0.000269541 0.000941145 3 6 0.023108873 0.000458386 -0.000825217 4 6 -0.023107495 0.000436838 -0.000833567 5 6 0.002147569 0.000272610 0.000924920 6 6 0.013776263 -0.001047810 -0.000269148 7 1 -0.000932851 -0.000214761 0.000064918 8 1 0.000541255 0.000460821 -0.000130688 9 1 -0.000541334 0.000460911 -0.000131746 10 1 0.000342175 0.000032018 0.000267706 11 1 0.000934232 -0.000214292 0.000066380 12 1 -0.000342506 0.000028975 0.000267276 13 1 0.003771438 0.000450967 -0.000302275 14 1 0.000862041 -0.000387737 0.000262499 15 1 -0.000863232 -0.000390169 0.000261310 16 1 -0.003770137 0.000448103 -0.000301360 ------------------------------------------------------------------- Cartesian Forces: Max 0.023108873 RMS 0.005584661 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 = 0.29034 NET REACTION COORDINATE UP TO THIS POINT = 3.19625 # 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 0.820808 1.224916 -0.201934 2 6 0 1.371784 -0.029451 0.417861 3 6 0 1.319931 -1.196546 -0.186212 4 6 0 -1.318908 -1.197398 -0.187063 5 6 0 -1.371769 -0.030730 0.417732 6 6 0 -0.821839 1.224468 -0.201348 7 1 0 1.165323 2.105728 0.323284 8 1 0 1.623063 0.015485 1.462643 9 1 0 -1.623180 0.013374 1.462515 10 1 0 -1.140229 1.307204 -1.233114 11 1 0 -1.166496 2.104615 0.324888 12 1 0 1.138448 1.306895 -1.233991 13 1 0 1.541211 -2.116652 0.320385 14 1 0 1.064224 -1.281111 -1.223791 15 1 0 -1.062949 -1.281068 -1.224658 16 1 0 -1.539501 -2.118017 0.318900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503715 0.000000 3 C 2.472417 1.315182 0.000000 4 C 3.232060 2.994972 2.638839 0.000000 5 C 2.601543 2.743554 2.994849 1.315174 0.000000 6 C 1.642647 2.601483 3.232447 2.472390 1.503730 7 H 1.081839 2.147222 3.344922 4.164433 3.318164 8 H 2.208428 1.075514 2.068727 3.584384 3.172222 9 H 3.195513 3.172215 3.583868 2.068733 1.075511 10 H 2.217153 3.289768 3.662943 2.720143 2.137515 11 H 2.236245 3.317492 4.164277 3.344938 2.147197 12 H 1.082939 2.137495 2.719925 3.661440 3.289167 13 H 3.458016 2.096334 1.073407 3.046772 3.584132 14 H 2.717281 2.087168 1.071964 2.600218 3.192509 15 H 3.297644 3.192544 2.600698 1.071970 2.087141 16 H 4.125230 3.584338 3.046407 1.073405 2.096346 6 7 8 9 10 6 C 0.000000 7 H 2.236218 0.000000 8 H 3.195004 2.424208 0.000000 9 H 2.208469 3.667635 3.246244 0.000000 10 H 1.082940 2.894060 4.070802 3.028804 0.000000 11 H 1.081837 2.331820 3.666142 2.424056 1.750406 12 H 2.217176 1.750417 3.028932 4.070741 2.278677 13 H 4.125445 4.239080 2.420219 3.981814 4.618038 14 H 3.298568 3.724828 3.034862 4.014233 3.399864 15 H 2.717169 4.339551 4.014635 3.034853 2.589439 16 H 3.458019 5.015587 3.982686 2.420265 3.781574 11 12 13 14 15 11 H 0.000000 12 H 2.894689 0.000000 13 H 5.015057 3.781400 0.000000 14 H 4.340237 2.589091 1.819375 0.000000 15 H 3.724870 3.397615 3.141180 2.127173 0.000000 16 H 4.239078 4.616590 3.080713 3.140014 1.819384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5145630 3.6709272 2.3397338 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5813515814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.658043443 A.U. after 10 cycles Convg = 0.9796D-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=4652799. 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 2.45D+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= 6.80D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 6.77D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-12 3.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.41D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 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 -0.008638126 -0.001242204 -0.000088150 2 6 -0.001075755 0.000216924 0.000765413 3 6 0.020898836 0.000679662 -0.000714135 4 6 -0.020897678 0.000659941 -0.000722658 5 6 0.001073680 0.000218680 0.000750230 6 6 0.008638158 -0.001228323 -0.000090203 7 1 -0.000585675 -0.000187606 0.000054192 8 1 0.000450999 0.000400601 -0.000103940 9 1 -0.000451034 0.000400410 -0.000104894 10 1 0.000220164 -0.000027530 0.000180305 11 1 0.000587014 -0.000187388 0.000056183 12 1 -0.000220580 -0.000030761 0.000179658 13 1 0.003449526 0.000545349 -0.000279959 14 1 0.000989068 -0.000379043 0.000199143 15 1 -0.000989943 -0.000381346 0.000197967 16 1 -0.003448654 0.000542632 -0.000279152 ------------------------------------------------------------------- Cartesian Forces: Max 0.020898836 RMS 0.004698857 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 = 0.29026 NET REACTION COORDINATE UP TO THIS POINT = 3.48651 # 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 0.812130 1.223293 -0.201973 2 6 0 1.371117 -0.029083 0.418812 3 6 0 1.345474 -1.195534 -0.187170 4 6 0 -1.344450 -1.196410 -0.188031 5 6 0 -1.371104 -0.030361 0.418664 6 6 0 -0.813160 1.222862 -0.201387 7 1 0 1.158466 2.103171 0.323952 8 1 0 1.629459 0.020896 1.461627 9 1 0 -1.629576 0.018780 1.461484 10 1 0 -1.137838 1.306412 -1.231184 11 1 0 -1.159619 2.102060 0.325589 12 1 0 1.136049 1.306053 -1.232072 13 1 0 1.591529 -2.110379 0.317651 14 1 0 1.079647 -1.286456 -1.221916 15 1 0 -1.078384 -1.286446 -1.222800 16 1 0 -1.589805 -2.111781 0.316173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505419 0.000000 3 C 2.476974 1.314717 0.000000 4 C 3.241295 3.017484 2.689923 0.000000 5 C 2.592942 2.742221 3.017359 1.314710 0.000000 6 C 1.625290 2.592890 3.241688 2.476958 1.505434 7 H 1.082003 2.144930 3.343303 4.173002 3.310536 8 H 2.209378 1.075500 2.068545 3.612110 3.177070 9 H 3.190591 3.177045 3.611584 2.068547 1.075498 10 H 2.206480 3.286470 3.676484 2.719370 2.136206 11 H 2.222238 3.309846 4.172833 3.343332 2.144902 12 H 1.082994 2.136179 2.719121 3.674944 3.285840 13 H 3.462780 2.095379 1.073466 3.116251 3.621308 14 H 2.722259 2.087566 1.072209 2.636906 3.205536 15 H 3.303774 3.205606 2.637401 1.072214 2.087544 16 H 4.142522 3.621495 3.115882 1.073464 2.095387 6 7 8 9 10 6 C 0.000000 7 H 2.222214 0.000000 8 H 3.190098 2.419092 0.000000 9 H 2.209409 3.662218 3.259036 0.000000 10 H 1.082995 2.885530 4.069608 3.024941 0.000000 11 H 1.082001 2.318085 3.660707 2.418920 1.748449 12 H 2.206501 1.748459 3.025078 4.069521 2.273887 13 H 4.142756 4.235752 2.419185 4.027057 4.639267 14 H 3.304675 3.726324 3.035270 4.030406 3.411787 15 H 2.722178 4.345738 4.030844 3.035261 2.593553 16 H 3.462786 5.031786 4.027907 2.419217 3.779237 11 12 13 14 15 11 H 0.000000 12 H 2.886178 0.000000 13 H 5.031254 3.779036 0.000000 14 H 4.346392 2.593142 1.819654 0.000000 15 H 3.726403 3.409523 3.190657 2.158032 0.000000 16 H 4.235753 4.637772 3.181334 3.189492 1.819662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5227811 3.6278611 2.3243853 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3228959134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.660930879 A.U. after 10 cycles Convg = 0.9186D-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=4652799. 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 2.44D+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= 6.68D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.72D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 2.33D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 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 -0.004991648 -0.001274551 -0.000011830 2 6 0.000038635 0.000098118 0.000658257 3 6 0.018719506 0.000834185 -0.000600622 4 6 -0.018718505 0.000816474 -0.000609389 5 6 -0.000040483 0.000098418 0.000644536 6 6 0.004991887 -0.001262805 -0.000010098 7 1 -0.000331380 -0.000153406 0.000029940 8 1 0.000368869 0.000324384 -0.000064413 9 1 -0.000368936 0.000323951 -0.000065268 10 1 0.000121344 -0.000072318 0.000110726 11 1 0.000332691 -0.000153355 0.000032320 12 1 -0.000121872 -0.000075612 0.000109898 13 1 0.003027920 0.000581916 -0.000248228 14 1 0.001070652 -0.000331390 0.000136464 15 1 -0.001071272 -0.000333474 0.000135340 16 1 -0.003027409 0.000579466 -0.000247633 ------------------------------------------------------------------- Cartesian Forces: Max 0.018719506 RMS 0.004029399 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 = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 3.77684 # 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 0.806475 1.221418 -0.201962 2 6 0 1.371876 -0.028805 0.419804 3 6 0 1.371700 -1.194189 -0.188143 4 6 0 -1.370675 -1.195090 -0.189018 5 6 0 -1.371866 -0.030083 0.419637 6 6 0 -0.807505 1.221002 -0.201371 7 1 0 1.154118 2.100790 0.324220 8 1 0 1.635445 0.025818 1.461076 9 1 0 -1.635564 0.023692 1.460918 10 1 0 -1.136396 1.304842 -1.229836 11 1 0 -1.155249 2.099679 0.325902 12 1 0 1.134596 1.304424 -1.230739 13 1 0 1.641813 -2.103102 0.315130 14 1 0 1.098444 -1.291571 -1.220644 15 1 0 -1.097190 -1.291596 -1.221547 16 1 0 -1.640079 -2.104543 0.313657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506429 0.000000 3 C 2.480893 1.314428 0.000000 4 C 3.252639 3.041788 2.742375 0.000000 5 C 2.588013 2.743743 3.041660 1.314422 0.000000 6 C 1.613981 2.587968 3.253039 2.480890 1.506443 7 H 1.082136 2.142832 3.341669 4.183399 3.306105 8 H 2.209603 1.075500 2.068309 3.640080 3.183024 9 H 3.187989 3.182982 3.639543 2.068306 1.075498 10 H 2.199598 3.285019 3.690640 2.718060 2.135002 11 H 2.213220 3.305393 4.183214 3.341715 2.142801 12 H 1.083021 2.134969 2.717774 3.689057 3.284358 13 H 3.466642 2.094405 1.073483 3.186492 3.659315 14 H 2.727283 2.088161 1.072479 2.677706 3.222469 15 H 3.313417 3.222571 2.678214 1.072484 2.088144 16 H 4.160950 3.659485 3.186120 1.073482 2.094409 6 7 8 9 10 6 C 0.000000 7 H 2.213197 0.000000 8 H 3.187507 2.414462 0.000000 9 H 2.209624 3.659064 3.271010 0.000000 10 H 1.083022 2.880118 4.069399 3.021700 0.000000 11 H 1.082134 2.309368 3.657525 2.414267 1.747124 12 H 2.199617 1.747134 3.021845 4.069285 2.270993 13 H 4.161202 4.232096 2.417753 4.071521 4.660412 14 H 3.314300 3.727978 3.035705 4.049135 3.425778 15 H 2.727237 4.355005 4.049609 3.035696 2.596747 16 H 3.466653 5.049007 4.072354 2.417770 3.776237 11 12 13 14 15 11 H 0.000000 12 H 2.880790 0.000000 13 H 5.048468 3.776005 0.000000 14 H 4.355630 2.596267 1.820009 0.000000 15 H 3.728098 3.423489 3.243771 2.195634 0.000000 16 H 4.232102 4.658866 3.281892 3.242608 1.820017 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5325167 3.5771861 2.3062338 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9715058743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.663439156 A.U. after 10 cycles Convg = 0.8477D-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=4652799. 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= 6.55D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 9.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.83D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 3.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.24D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.13 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 -0.002784612 -0.001258225 0.000006956 2 6 0.000969210 -0.000006322 0.000593134 3 6 0.016643324 0.000940937 -0.000501817 4 6 -0.016642424 0.000925323 -0.000510863 5 6 -0.000970832 -0.000007355 0.000581124 6 6 0.002785006 -0.001248037 0.000011377 7 1 -0.000179085 -0.000121199 0.000001071 8 1 0.000298418 0.000251711 -0.000023992 9 1 -0.000298566 0.000251100 -0.000024755 10 1 0.000063880 -0.000101779 0.000063100 11 1 0.000180357 -0.000121241 0.000003708 12 1 -0.000064515 -0.000105047 0.000062139 13 1 0.002582415 0.000562113 -0.000210049 14 1 0.001105692 -0.000260083 0.000079840 15 1 -0.001106101 -0.000261881 0.000078780 16 1 -0.002582168 0.000559986 -0.000209754 ------------------------------------------------------------------- Cartesian Forces: Max 0.016643324 RMS 0.003519392 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 4.06731 # 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 0.802856 1.219298 -0.201947 2 6 0 1.374062 -0.028620 0.420865 3 6 0 1.398264 -1.192524 -0.189115 4 6 0 -1.397237 -1.193450 -0.190006 5 6 0 -1.374055 -0.029901 0.420679 6 6 0 -0.803885 1.218899 -0.201347 7 1 0 1.151395 2.098630 0.323954 8 1 0 1.640916 0.030143 1.461089 9 1 0 -1.641038 0.028003 1.460917 10 1 0 -1.135499 1.302573 -1.228971 11 1 0 -1.152500 2.097516 0.325691 12 1 0 1.133686 1.302090 -1.229894 13 1 0 1.690559 -2.095271 0.312840 14 1 0 1.120253 -1.295948 -1.220050 15 1 0 -1.119006 -1.296005 -1.220974 16 1 0 -1.688819 -2.096751 0.311365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507140 0.000000 3 C 2.484263 1.314281 0.000000 4 C 3.265257 3.067587 2.795501 0.000000 5 C 2.585944 2.748118 3.067457 1.314275 0.000000 6 C 1.606741 2.585905 3.265666 2.484275 1.507154 7 H 1.082254 2.141066 3.340041 4.194933 3.304224 8 H 2.209553 1.075514 2.068083 3.667924 3.190001 9 H 3.186992 3.189944 3.667376 2.068074 1.075512 10 H 2.195207 3.285107 3.704965 2.716263 2.133950 11 H 2.207507 3.303487 4.194733 3.340104 2.141032 12 H 1.083040 2.133910 2.715938 3.703330 3.284411 13 H 3.469783 2.093535 1.073475 3.255859 3.697193 14 H 2.731984 2.088814 1.072760 2.721995 3.242906 15 H 3.325465 3.243037 2.722515 1.072765 2.088802 16 H 4.179487 3.697350 3.255485 1.073474 2.093536 6 7 8 9 10 6 C 0.000000 7 H 2.207484 0.000000 8 H 3.186517 2.410673 0.000000 9 H 2.209565 3.657575 3.281954 0.000000 10 H 1.083042 2.876658 4.069887 3.019204 0.000000 11 H 1.082252 2.303895 3.655999 2.410455 1.746195 12 H 2.195225 1.746205 3.019358 4.069748 2.269185 13 H 4.179757 4.228431 2.416263 4.114111 4.680719 14 H 3.326337 3.729353 3.036135 4.070032 3.441048 15 H 2.731974 4.366356 4.070540 3.036124 2.598643 16 H 3.469801 5.066378 4.114933 2.416264 3.772824 11 12 13 14 15 11 H 0.000000 12 H 2.877359 0.000000 13 H 5.065828 3.772559 0.000000 14 H 4.366958 2.598091 1.820417 0.000000 15 H 3.729515 3.438720 3.299252 2.239259 0.000000 16 H 4.228442 4.679116 3.379378 3.298091 1.820424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5436060 3.5214900 2.2861987 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5534170504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665634835 A.U. after 10 cycles Convg = 0.7756D-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=4652799. 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 2.41D+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= 6.43D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.92D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 2.16D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 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 -0.001577852 -0.001245607 0.000000574 2 6 0.001596251 -0.000070713 0.000548458 3 6 0.014715540 0.001021255 -0.000422401 4 6 -0.014714691 0.001007736 -0.000431754 5 6 -0.001597696 -0.000072797 0.000538217 6 6 0.001578355 -0.001236542 0.000006930 7 1 -0.000100821 -0.000096353 -0.000024812 8 1 0.000236601 0.000191794 0.000009187 9 1 -0.000236848 0.000191065 0.000008513 10 1 0.000038973 -0.000119838 0.000033161 11 1 0.000102048 -0.000096440 -0.000022006 12 1 -0.000039702 -0.000123038 0.000032100 13 1 0.002168880 0.000509020 -0.000171283 14 1 0.001100676 -0.000182637 0.000033724 15 1 -0.001100906 -0.000184113 0.000032720 16 1 -0.002168809 0.000507210 -0.000171328 ------------------------------------------------------------------- Cartesian Forces: Max 0.014715540 RMS 0.003102391 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 4.35788 # 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 0.800467 1.216898 -0.201957 2 6 0 1.377450 -0.028503 0.422014 3 6 0 1.424963 -1.190530 -0.190082 4 6 0 -1.423934 -1.191480 -0.190990 5 6 0 -1.377446 -0.029789 0.421811 6 6 0 -0.801496 1.216516 -0.201343 7 1 0 1.149549 2.096640 0.323121 8 1 0 1.645731 0.033890 1.461686 9 1 0 -1.645860 0.031733 1.461499 10 1 0 -1.134798 1.299662 -1.228483 11 1 0 -1.150627 2.095524 0.324924 12 1 0 1.132966 1.299106 -1.229431 13 1 0 1.737134 -2.087198 0.310763 14 1 0 1.144691 -1.299271 -1.220148 15 1 0 -1.143447 -1.299358 -1.221093 16 1 0 -1.735390 -2.088716 0.309281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507738 0.000000 3 C 2.487136 1.314239 0.000000 4 C 3.278470 3.094519 2.848898 0.000000 5 C 2.585851 2.754897 3.094387 1.314234 0.000000 6 C 1.601963 2.585817 3.278889 2.487163 1.507752 7 H 1.082364 2.139615 3.338370 4.207001 3.304111 8 H 2.209455 1.075540 2.067917 3.695365 3.197656 9 H 3.186883 3.197588 3.694807 2.067903 1.075538 10 H 2.192226 3.286267 3.719100 2.713996 2.133023 11 H 2.203714 3.303345 4.206786 3.338452 2.139578 12 H 1.083059 2.132976 2.713631 3.717407 3.285534 13 H 3.472359 2.092839 1.073457 3.323615 3.734417 14 H 2.736112 2.089431 1.073039 2.769228 3.266311 15 H 3.339010 3.266466 2.769758 1.073044 2.089424 16 H 4.197502 3.734563 3.323241 1.073456 2.092836 6 7 8 9 10 6 C 0.000000 7 H 2.203692 0.000000 8 H 3.186407 2.407793 0.000000 9 H 2.209458 3.657056 3.291593 0.000000 10 H 1.083060 2.874177 4.070692 3.017421 0.000000 11 H 1.082361 2.300177 3.655432 2.407549 1.745486 12 H 2.192243 1.745496 3.017584 4.070530 2.267765 13 H 4.197787 4.224916 2.414952 4.154360 4.699796 14 H 3.339878 3.730136 3.036543 4.092674 3.456962 15 H 2.736136 4.378954 4.093211 3.036532 2.599044 16 H 3.472384 5.083333 4.155175 2.414938 3.769155 11 12 13 14 15 11 H 0.000000 12 H 2.874909 0.000000 13 H 5.082768 3.768855 0.000000 14 H 4.379539 2.598419 1.820853 0.000000 15 H 3.730342 3.454583 3.356341 2.288139 0.000000 16 H 4.224933 4.698131 3.472525 3.355182 1.820859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5561279 3.4629879 2.2651250 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0963798615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.667563076 A.U. after 10 cycles Convg = 0.7041D-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=4652799. 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 2.41D+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= 6.32D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 2.12D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 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 -0.000937961 -0.001239314 -0.000016606 2 6 0.001914739 -0.000106632 0.000514857 3 6 0.012959120 0.001083274 -0.000359527 4 6 -0.012958264 0.001071780 -0.000369227 5 6 -0.001916063 -0.000109453 0.000506301 6 6 0.000938506 -0.001231051 -0.000008729 7 1 -0.000063551 -0.000079292 -0.000044559 8 1 0.000178413 0.000144198 0.000033511 9 1 -0.000178753 0.000143389 0.000032926 10 1 0.000030687 -0.000130735 0.000014664 11 1 0.000064739 -0.000079398 -0.000041621 12 1 -0.000031507 -0.000133862 0.000013516 13 1 0.001811753 0.000445922 -0.000136404 14 1 0.001067123 -0.000111033 -0.000000674 15 1 -0.001067197 -0.000112183 -0.000001645 16 1 -0.001811784 0.000444390 -0.000136782 ------------------------------------------------------------------- Cartesian Forces: Max 0.012959120 RMS 0.002740925 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 4.64851 # 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 0.798805 1.214187 -0.202016 2 6 0 1.381710 -0.028438 0.423269 3 6 0 1.451691 -1.188191 -0.191045 4 6 0 -1.450661 -1.189163 -0.191975 5 6 0 -1.381709 -0.029732 0.423049 6 6 0 -0.799832 1.213823 -0.201383 7 1 0 1.148137 2.094746 0.321739 8 1 0 1.649657 0.037088 1.462869 9 1 0 -1.649796 0.034909 1.462667 10 1 0 -1.134106 1.296128 -1.228295 11 1 0 -1.149183 2.093627 0.323621 12 1 0 1.132252 1.295490 -1.229275 13 1 0 1.781443 -2.079037 0.308882 14 1 0 1.171456 -1.301390 -1.220919 15 1 0 -1.170212 -1.301503 -1.221890 16 1 0 -1.779699 -2.080591 0.307383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508270 0.000000 3 C 2.489538 1.314269 0.000000 4 C 3.291852 3.122200 2.902352 0.000000 5 C 2.587022 2.763420 3.122066 1.314264 0.000000 6 C 1.598638 2.586992 3.292284 2.489580 1.508285 7 H 1.082468 2.138405 3.336580 4.219208 3.305116 8 H 2.209379 1.075573 2.067832 3.722119 3.205445 9 H 3.187086 3.205369 3.721553 2.067812 1.075572 10 H 2.190002 3.288080 3.732837 2.711242 2.132169 11 H 2.200992 3.304317 4.218975 3.336680 2.138365 12 H 1.083078 2.132116 2.710837 3.731077 3.287307 13 H 3.474467 2.092325 1.073438 3.389577 3.770705 14 H 2.739555 2.089968 1.073306 2.819010 3.292172 15 H 3.353486 3.292347 2.819549 1.073311 2.089966 16 H 4.214705 3.770845 3.389202 1.073438 2.092319 6 7 8 9 10 6 C 0.000000 7 H 2.200970 0.000000 8 H 3.186603 2.405755 0.000000 9 H 2.209375 3.656922 3.299454 0.000000 10 H 1.083080 2.872113 4.071472 3.016270 0.000000 11 H 1.082465 2.297321 3.655235 2.405485 1.744900 12 H 2.190019 1.744909 3.016443 4.071291 2.266359 13 H 4.215006 4.221576 2.413926 4.192063 4.717528 14 H 3.354359 3.730158 3.036926 4.116648 3.473150 15 H 2.739613 4.392271 4.117210 3.036913 2.597890 16 H 3.474499 5.099595 4.192875 2.413897 3.765279 11 12 13 14 15 11 H 0.000000 12 H 2.872882 0.000000 13 H 5.099011 3.764945 0.000000 14 H 4.392847 2.597190 1.821293 0.000000 15 H 3.730409 3.470702 3.414687 2.341668 0.000000 16 H 4.221600 4.715793 3.561143 3.413528 1.821298 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5702037 3.4032983 2.2436538 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6223099605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.669257799 A.U. after 10 cycles Convg = 0.5683D-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=4652799. 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 2.40D+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= 6.22D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-05 1.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 6.80D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 2.07D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 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 -0.000588315 -0.001223204 -0.000040737 2 6 0.001982414 -0.000133343 0.000489072 3 6 0.011382708 0.001126892 -0.000308379 4 6 -0.011381780 0.001117304 -0.000318484 5 6 -0.001983649 -0.000136629 0.000482032 6 6 0.000588809 -0.001215474 -0.000031531 7 1 -0.000045059 -0.000067937 -0.000058279 8 1 0.000120208 0.000104988 0.000050643 9 1 -0.000120617 0.000104122 0.000050150 10 1 0.000028023 -0.000136955 0.000002959 11 1 0.000046224 -0.000068044 -0.000055211 12 1 -0.000028943 -0.000140032 0.000001725 13 1 0.001513300 0.000385528 -0.000106662 14 1 0.001017198 -0.000050303 -0.000024494 15 1 -0.001017144 -0.000051139 -0.000025460 16 1 -0.001513377 0.000384224 -0.000107343 ------------------------------------------------------------------- Cartesian Forces: Max 0.011382708 RMS 0.002419361 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 4.93917 # 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 0.797588 1.211168 -0.202150 2 6 0 1.386483 -0.028435 0.424651 3 6 0 1.478400 -1.185492 -0.192007 4 6 0 -1.477366 -1.186486 -0.192964 5 6 0 -1.386485 -0.029737 0.424416 6 6 0 -0.798614 1.210822 -0.201493 7 1 0 1.146949 2.092884 0.319841 8 1 0 1.652343 0.039710 1.464658 9 1 0 -1.652495 0.037504 1.464441 10 1 0 -1.133369 1.291978 -1.228360 11 1 0 -1.147960 2.091760 0.321816 12 1 0 1.131486 1.291249 -1.229379 13 1 0 1.823607 -2.070850 0.307198 14 1 0 1.200377 -1.302248 -1.222344 15 1 0 -1.199130 -1.302381 -1.223344 16 1 0 -1.821862 -2.072441 0.305672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508739 0.000000 3 C 2.491503 1.314343 0.000000 4 C 3.305185 3.150264 2.955766 0.000000 5 C 2.588939 2.772968 3.150129 1.314338 0.000000 6 C 1.596202 2.588911 3.305632 2.491559 1.508755 7 H 1.082567 2.137371 3.334606 4.231344 3.306773 8 H 2.209337 1.075611 2.067829 3.747846 3.212694 9 H 3.187149 3.212615 3.747271 2.067804 1.075609 10 H 2.188203 3.290226 3.746094 2.707981 2.131353 11 H 2.198895 3.305934 4.231094 3.334727 2.137328 12 H 1.083097 2.131292 2.707533 3.744254 3.289410 13 H 3.476175 2.091968 1.073421 3.453793 3.805860 14 H 2.742316 2.090414 1.073556 2.871121 3.320084 15 H 3.368627 3.320275 2.871670 1.073560 2.090415 16 H 4.231015 3.805995 3.453417 1.073420 2.091959 6 7 8 9 10 6 C 0.000000 7 H 2.198872 0.000000 8 H 3.186652 2.404486 0.000000 9 H 2.209326 3.656717 3.304839 0.000000 10 H 1.083099 2.870231 4.071942 3.015688 0.000000 11 H 1.082564 2.294910 3.654955 2.404187 1.744393 12 H 2.188220 1.744403 3.015871 4.071743 2.264856 13 H 4.231333 4.218377 2.413194 4.227014 4.733947 14 H 3.369514 3.729358 3.037285 4.141573 3.489472 15 H 2.742405 4.406057 4.142157 3.037272 2.595197 16 H 3.476215 5.115073 4.227829 2.413151 3.761195 11 12 13 14 15 11 H 0.000000 12 H 2.871045 0.000000 13 H 5.114464 3.760826 0.000000 14 H 4.406632 2.594421 1.821720 0.000000 15 H 3.729655 3.486936 3.474197 2.399508 0.000000 16 H 4.218409 4.732131 3.645470 3.473034 1.821725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5858675 3.3435502 2.2222333 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1462700779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.670747266 A.U. after 10 cycles Convg = 0.5426D-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=4652799. 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 2.39D+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= 6.12D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-05 9.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-07 8.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-09 6.61D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 2.01D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 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 -0.000385534 -0.001186047 -0.000070396 2 6 0.001872739 -0.000163469 0.000468260 3 6 0.009984584 0.001152197 -0.000264485 4 6 -0.009983520 0.001144370 -0.000275070 5 6 -0.001873890 -0.000167012 0.000462529 6 6 0.000385869 -0.001178605 -0.000059929 7 1 -0.000034179 -0.000060054 -0.000067130 8 1 0.000060532 0.000070671 0.000062303 9 1 -0.000060976 0.000069752 0.000061905 10 1 0.000026063 -0.000139534 -0.000004722 11 1 0.000035338 -0.000060150 -0.000063914 12 1 -0.000027102 -0.000142600 -0.000006045 13 1 0.001266080 0.000331850 -0.000081221 14 1 0.000960890 -0.000000774 -0.000039466 15 1 -0.000960738 -0.000001320 -0.000040455 16 1 -0.001266157 0.000330725 -0.000082165 ------------------------------------------------------------------- Cartesian Forces: Max 0.009984584 RMS 0.002131737 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 5.22985 # 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 0.796660 1.207870 -0.202394 2 6 0 1.391419 -0.028522 0.426180 3 6 0 1.505067 -1.182427 -0.192969 4 6 0 -1.504030 -1.183441 -0.193956 5 6 0 -1.391425 -0.029835 0.425930 6 6 0 -0.797685 1.207546 -0.201704 7 1 0 1.145911 2.091011 0.317459 8 1 0 1.653342 0.041673 1.467090 9 1 0 -1.653508 0.039434 1.466861 10 1 0 -1.132602 1.287224 -1.228654 11 1 0 -1.146881 2.089881 0.319544 12 1 0 1.130681 1.286391 -1.229722 13 1 0 1.863762 -2.062665 0.305745 14 1 0 1.231422 -1.301817 -1.224414 15 1 0 -1.230169 -1.301963 -1.225448 16 1 0 -1.862018 -2.064292 0.304181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509142 0.000000 3 C 2.493081 1.314443 0.000000 4 C 3.318375 3.178370 3.009097 0.000000 5 C 2.591220 2.782845 3.178234 1.314438 0.000000 6 C 1.594345 2.591193 3.318842 2.493151 1.509159 7 H 1.082664 2.136472 3.332406 4.243320 3.308750 8 H 2.209321 1.075651 2.067898 3.772132 3.218655 9 H 3.186687 3.218574 3.771548 2.067868 1.075650 10 H 2.186677 3.292468 3.758872 2.704208 2.130559 11 H 2.197206 3.307865 4.243053 3.332548 2.136426 12 H 1.083116 2.130491 2.703717 3.756938 3.291604 13 H 3.477544 2.091734 1.073404 3.516356 3.839673 14 H 2.744462 2.090775 1.073785 2.925500 3.349761 15 H 3.384366 3.349963 2.926058 1.073789 2.090781 16 H 4.246438 3.839804 3.515978 1.073404 2.091722 6 7 8 9 10 6 C 0.000000 7 H 2.197181 0.000000 8 H 3.186169 2.403940 0.000000 9 H 2.209304 3.656069 3.306851 0.000000 10 H 1.083117 2.868476 4.071845 3.015646 0.000000 11 H 1.082660 2.292793 3.654213 2.403610 1.743954 12 H 2.186695 1.743965 3.015841 4.071630 2.263283 13 H 4.246773 4.215267 2.412724 4.258896 4.749140 14 H 3.385279 3.727729 3.037627 4.167101 3.505960 15 H 2.744582 4.420247 4.167704 3.037612 2.591027 16 H 3.477592 5.129752 4.259719 2.412667 3.756900 11 12 13 14 15 11 H 0.000000 12 H 2.869340 0.000000 13 H 5.129113 3.756493 0.000000 14 H 4.420831 2.590173 1.822123 0.000000 15 H 3.728075 3.503314 3.534915 2.461590 0.000000 16 H 4.215307 4.747229 3.725780 3.533743 1.822127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6030535 3.2845483 2.2011787 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6782722702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.672056529 A.U. after 10 cycles Convg = 0.4292D-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=4652799. 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 2.38D+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= 6.02D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-05 9.42D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.94D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 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 -0.000261218 -0.001126882 -0.000103750 2 6 0.001651564 -0.000201675 0.000449236 3 6 0.008755922 0.001162298 -0.000224581 4 6 -0.008754670 0.001156080 -0.000235730 5 6 -0.001652611 -0.000205339 0.000444603 6 6 0.000261286 -0.001119499 -0.000092026 7 1 -0.000026315 -0.000054164 -0.000072231 8 1 -0.000000247 0.000039105 0.000069057 9 1 -0.000000196 0.000038132 0.000068753 10 1 0.000023359 -0.000138982 -0.000009886 11 1 0.000027488 -0.000054237 -0.000068833 12 1 -0.000024538 -0.000142085 -0.000011303 13 1 0.001060880 0.000284896 -0.000058790 14 1 0.000905003 0.000039363 -0.000046761 15 1 -0.000904787 0.000039085 -0.000047797 16 1 -0.001060920 0.000283904 -0.000059961 ------------------------------------------------------------------- Cartesian Forces: Max 0.008755922 RMS 0.001875609 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 5.52052 # 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 0.795929 1.204341 -0.202780 2 6 0 1.396195 -0.028740 0.427868 3 6 0 1.531677 -1.178991 -0.193921 4 6 0 -1.530635 -1.180022 -0.194946 5 6 0 -1.396205 -0.030065 0.427605 6 6 0 -0.796955 1.204041 -0.202050 7 1 0 1.145010 2.089100 0.314626 8 1 0 1.652146 0.042846 1.470214 9 1 0 -1.652328 0.040568 1.469972 10 1 0 -1.131846 1.281897 -1.229165 11 1 0 -1.145933 2.087964 0.316844 12 1 0 1.129877 1.280943 -1.230294 13 1 0 1.901985 -2.054506 0.304584 14 1 0 1.264656 -1.300066 -1.227122 15 1 0 -1.263394 -1.300217 -1.228196 16 1 0 -1.900239 -2.056170 0.302969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509479 0.000000 3 C 2.494329 1.314555 0.000000 4 C 3.331389 3.206195 3.062313 0.000000 5 C 2.593568 2.792400 3.206059 1.314550 0.000000 6 C 1.592884 2.593541 3.331882 2.494413 1.509498 7 H 1.082758 2.135689 3.329948 4.255103 3.310801 8 H 2.209318 1.075695 2.068029 3.794504 3.222545 9 H 3.185346 3.222464 3.793910 2.067994 1.075694 10 H 2.185359 3.294620 3.771214 2.699942 2.129793 11 H 2.195820 3.309861 4.254818 3.330114 2.135639 12 H 1.083132 2.129718 2.699405 3.769167 3.293700 13 H 3.478630 2.091590 1.073388 3.577308 3.871892 14 H 2.746095 2.091067 1.073994 2.982189 3.381006 15 H 3.400750 3.381215 2.982757 1.073997 2.091076 16 H 4.260990 3.872021 3.576924 1.073388 2.091575 6 7 8 9 10 6 C 0.000000 7 H 2.195794 0.000000 8 H 3.184798 2.404106 0.000000 9 H 2.209296 3.654642 3.304475 0.000000 10 H 1.083134 2.866869 4.070934 3.016146 0.000000 11 H 1.082754 2.290945 3.652673 2.403741 1.743584 12 H 2.185379 1.743595 3.016353 4.070704 2.261723 13 H 4.261348 4.212195 2.412467 4.287261 4.763202 14 H 3.401700 3.725285 3.037956 4.192900 3.522748 15 H 2.746243 4.434882 4.193520 3.037940 2.585463 16 H 3.478686 5.143632 4.288096 2.412399 3.752407 11 12 13 14 15 11 H 0.000000 12 H 2.867792 0.000000 13 H 5.142958 3.751962 0.000000 14 H 4.435484 2.584528 1.822495 0.000000 15 H 3.725683 3.519963 3.596941 2.528050 0.000000 16 H 4.212246 4.761179 3.802224 3.595752 1.822499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6216368 3.2269038 2.1807278 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2254068759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.673208629 A.U. after 9 cycles Convg = 0.8906D-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=4652799. 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 2.37D+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= 5.93D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-10 6.03D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-15 1.86D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 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 -0.000182292 -0.001051217 -0.000138545 2 6 0.001370663 -0.000247814 0.000429606 3 6 0.007684339 0.001162045 -0.000186788 4 6 -0.007682870 0.001157290 -0.000198604 5 6 -0.001371566 -0.000251532 0.000425875 6 6 0.000182001 -0.001043691 -0.000125528 7 1 -0.000019861 -0.000049471 -0.000074472 8 1 -0.000060564 0.000009240 0.000070340 9 1 0.000060162 0.000008201 0.000070125 10 1 0.000019817 -0.000135823 -0.000013347 11 1 0.000021063 -0.000049510 -0.000070855 12 1 -0.000021159 -0.000139012 -0.000014862 13 1 0.000889949 0.000243685 -0.000038614 14 1 0.000853325 0.000072428 -0.000046623 15 1 -0.000853083 0.000072400 -0.000047726 16 1 -0.000889923 0.000242782 -0.000039982 ------------------------------------------------------------------- Cartesian Forces: Max 0.007684339 RMS 0.001649713 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 5.81119 # 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 0.795336 1.200636 -0.203342 2 6 0 1.400515 -0.029139 0.429718 3 6 0 1.558201 -1.175182 -0.194847 4 6 0 -1.557154 -1.176228 -0.195917 5 6 0 -1.400528 -0.030478 0.429443 6 6 0 -0.796364 1.200364 -0.202562 7 1 0 1.144259 2.087133 0.311383 8 1 0 1.648245 0.043073 1.474056 9 1 0 -1.648442 0.040747 1.473803 10 1 0 -1.131153 1.276044 -1.229886 11 1 0 -1.145126 2.085990 0.313761 12 1 0 1.129123 1.274949 -1.231090 13 1 0 1.938277 -2.046407 0.303789 14 1 0 1.300187 -1.296947 -1.230448 15 1 0 -1.298914 -1.297092 -1.231571 16 1 0 -1.936526 -2.048108 0.302108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509753 0.000000 3 C 2.495305 1.314671 0.000000 4 C 3.344210 3.233425 3.115355 0.000000 5 C 2.595742 2.801044 3.233290 1.314667 0.000000 6 C 1.591700 2.595715 3.344736 2.495403 1.509774 7 H 1.082851 2.135013 3.327209 4.266674 3.312727 8 H 2.209314 1.075744 2.068209 3.814457 3.223607 9 H 3.182799 3.223529 3.813849 2.068170 1.075743 10 H 2.184225 3.296534 3.783179 2.695219 2.129070 11 H 2.194684 3.311722 4.266369 3.327402 2.134959 12 H 1.083145 2.128987 2.694634 3.780996 3.295549 13 H 3.479480 2.091510 1.073372 3.636612 3.902227 14 H 2.747316 2.091305 1.074182 3.041253 3.413655 15 H 3.417863 3.413869 3.041836 1.074186 2.091316 16 H 4.274680 3.902353 3.636218 1.073372 2.091492 6 7 8 9 10 6 C 0.000000 7 H 2.194656 0.000000 8 H 3.182213 2.404993 0.000000 9 H 2.209287 3.652136 3.296688 0.000000 10 H 1.083147 2.865462 4.068977 3.017198 0.000000 11 H 1.082847 2.289386 3.650029 2.404588 1.743288 12 H 2.184246 1.743300 3.017419 4.068731 2.260276 13 H 4.275064 4.209118 2.412378 4.311577 4.776216 14 H 3.418865 3.722037 3.038279 4.218627 3.540014 15 H 2.747491 4.450032 4.219266 3.038261 2.578600 16 H 3.479545 5.156699 4.312433 2.412297 3.747749 11 12 13 14 15 11 H 0.000000 12 H 2.866454 0.000000 13 H 5.155984 3.747264 0.000000 14 H 4.450662 2.577579 1.822837 0.000000 15 H 3.722492 3.537055 3.660356 2.599101 0.000000 16 H 4.209182 4.774056 3.874803 3.659136 1.822840 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6414766 3.1711129 2.1610764 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7932897367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674225201 A.U. after 9 cycles Convg = 0.8964D-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=4652799. 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 2.36D+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= 5.84D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 7.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 5.68D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-15 1.78D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 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 -0.000131478 -0.000966582 -0.000172503 2 6 0.001068745 -0.000299675 0.000408214 3 6 0.006756589 0.001156115 -0.000150353 4 6 -0.006754904 0.001152686 -0.000162962 5 6 -0.001069444 -0.000303449 0.000405216 6 6 0.000130759 -0.000958745 -0.000158127 7 1 -0.000014338 -0.000045551 -0.000074555 8 1 -0.000118251 -0.000019259 0.000064912 9 1 0.000117931 -0.000020384 0.000064771 10 1 0.000015722 -0.000130679 -0.000015555 11 1 0.000015584 -0.000045549 -0.000070676 12 1 -0.000017252 -0.000134003 -0.000017174 13 1 0.000747502 0.000207421 -0.000020664 14 1 0.000807369 0.000100437 -0.000038577 15 1 -0.000807143 0.000100647 -0.000039756 16 1 -0.000747391 0.000206569 -0.000022211 ------------------------------------------------------------------- Cartesian Forces: Max 0.006756589 RMS 0.001453121 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 6.10184 # 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 0.794838 1.196811 -0.204109 2 6 0 1.404126 -0.029767 0.431719 3 6 0 1.584588 -1.171000 -0.195722 4 6 0 -1.583533 -1.172057 -0.196846 5 6 0 -1.404142 -0.031122 0.431433 6 6 0 -0.795870 1.196573 -0.203266 7 1 0 1.143673 2.085096 0.307781 8 1 0 1.641200 0.042191 1.478601 9 1 0 -1.641411 0.039806 1.478340 10 1 0 -1.130575 1.269737 -1.230810 11 1 0 -1.144473 2.083945 0.310352 12 1 0 1.128466 1.268474 -1.232106 13 1 0 1.972591 -2.038408 0.303432 14 1 0 1.338087 -1.292403 -1.234342 15 1 0 -1.336804 -1.292530 -1.235524 16 1 0 -1.970829 -2.040149 0.301667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509967 0.000000 3 C 2.496058 1.314786 0.000000 4 C 3.356819 3.259758 3.168121 0.000000 5 C 2.597546 2.808268 3.259625 1.314781 0.000000 6 C 1.590708 2.597517 3.357386 2.496169 1.509990 7 H 1.082944 2.134442 3.324167 4.278007 3.314367 8 H 2.209296 1.075800 2.068428 3.831504 3.221187 9 H 3.178773 3.221110 3.830875 2.068384 1.075799 10 H 2.183265 3.298093 3.794827 2.690095 2.128408 11 H 2.193765 3.313286 4.277681 3.324391 2.134384 12 H 1.083154 2.128316 2.689456 3.792479 3.297031 13 H 3.480136 2.091471 1.073358 3.694165 3.930383 14 H 2.748215 2.091499 1.074352 3.102699 3.447528 15 H 3.435772 3.447747 3.103303 1.074356 2.091514 16 H 4.287497 3.930505 3.693753 1.073358 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.193734 0.000000 8 H 3.178142 2.406619 0.000000 9 H 2.209264 3.648302 3.282612 0.000000 10 H 1.083156 2.864311 4.065774 3.018804 0.000000 11 H 1.082939 2.288147 3.646031 2.406168 1.743075 12 H 2.183289 1.743088 3.019040 4.065509 2.259042 13 H 4.287916 4.205998 2.412413 4.331327 4.788252 14 H 3.436843 3.717989 3.038598 4.243917 3.557929 15 H 2.748418 4.465749 4.244580 3.038579 2.570557 16 H 3.480209 5.168927 4.332213 2.412320 3.742974 11 12 13 14 15 11 H 0.000000 12 H 2.865383 0.000000 13 H 5.168165 3.742445 0.000000 14 H 4.466420 2.569443 1.823148 0.000000 15 H 3.718509 3.554759 3.725159 2.674890 0.000000 16 H 4.206078 4.785925 3.943421 3.723892 1.823151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6624451 3.1175871 2.1423878 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3866786660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.675126612 A.U. after 10 cycles Convg = 0.5169D-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=4652799. 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 2.36D+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= 5.76D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 9.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 5.31D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-15 1.69D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 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 -0.000099028 -0.000879867 -0.000203416 2 6 0.000774097 -0.000354264 0.000384715 3 6 0.005959749 0.001147680 -0.000115150 4 6 -0.005957882 0.001145459 -0.000128705 5 6 -0.000774514 -0.000358162 0.000382317 6 6 0.000097835 -0.000871587 -0.000187586 7 1 -0.000009639 -0.000042220 -0.000073036 8 1 -0.000170844 -0.000046213 0.000051495 9 1 0.000170651 -0.000047451 0.000051397 10 1 0.000011396 -0.000124178 -0.000016776 11 1 0.000010944 -0.000042168 -0.000068853 12 1 -0.000013137 -0.000127681 -0.000018505 13 1 0.000629405 0.000175806 -0.000005428 14 1 0.000766961 0.000124716 -0.000022036 15 1 -0.000766800 0.000125161 -0.000023283 16 1 -0.000629195 0.000174967 -0.000007150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959749 RMS 0.001284746 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 6.39247 # 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 0.794402 1.192919 -0.205098 2 6 0 1.406834 -0.030665 0.433840 3 6 0 1.610764 -1.166452 -0.196511 4 6 0 -1.609699 -1.167517 -0.197701 5 6 0 -1.406853 -0.032038 0.433545 6 6 0 -0.795442 1.192721 -0.204178 7 1 0 1.143264 2.082977 0.303885 8 1 0 1.630738 0.040065 1.483767 9 1 0 -1.630955 0.037607 1.483500 10 1 0 -1.130156 1.263065 -1.231921 11 1 0 -1.143986 2.081816 0.306689 12 1 0 1.127948 1.261605 -1.233331 13 1 0 2.004883 -2.030555 0.303559 14 1 0 1.378328 -1.286392 -1.238694 15 1 0 -1.377037 -1.286486 -1.239949 16 1 0 -2.003104 -2.032337 0.301690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510123 0.000000 3 C 2.496629 1.314893 0.000000 4 C 3.369186 3.284928 3.220464 0.000000 5 C 2.598828 2.813687 3.284795 1.314888 0.000000 6 C 1.589845 2.598800 3.369806 2.496754 1.510148 7 H 1.083038 2.133973 3.320805 4.289068 3.315599 8 H 2.209251 1.075863 2.068675 3.845260 3.214829 9 H 3.173085 3.214749 3.844599 2.068626 1.075862 10 H 2.182479 3.299215 3.806216 2.684642 2.127823 11 H 2.193037 3.314427 4.288719 3.321064 2.133910 12 H 1.083159 2.127721 2.683947 3.803666 3.298060 13 H 3.480629 2.091458 1.073346 3.749840 3.956122 14 H 2.748867 2.091658 1.074504 3.166402 3.482387 15 H 3.454492 3.482613 3.167038 1.074507 2.091676 16 H 4.299436 3.956240 3.749401 1.073346 2.091434 6 7 8 9 10 6 C 0.000000 7 H 2.193004 0.000000 8 H 3.172401 2.408992 0.000000 9 H 2.209215 3.642983 3.261694 0.000000 10 H 1.083161 2.863459 4.061186 3.020937 0.000000 11 H 1.083032 2.287252 3.640515 2.408488 1.742948 12 H 2.182505 1.742962 3.021188 4.060897 2.258105 13 H 4.299898 4.202800 2.412539 4.346133 4.799386 14 H 3.455648 3.713146 3.038913 4.268384 3.576628 15 H 2.749098 4.482033 4.269084 3.038893 2.561488 16 H 3.480711 5.180294 4.347064 2.412434 3.738138 11 12 13 14 15 11 H 0.000000 12 H 2.864627 0.000000 13 H 5.179477 3.737561 0.000000 14 H 4.482756 2.560275 1.823429 0.000000 15 H 3.713739 3.573200 3.791232 2.755366 0.000000 16 H 4.202900 4.796856 4.007988 3.789895 1.823432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6844467 3.0666408 2.1247813 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0093999446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.675931709 A.U. after 10 cycles Convg = 0.4935D-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=4652799. 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 2.35D+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= 5.67D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-05 9.06D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.53D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-10 4.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-15 1.60D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 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 -0.000078759 -0.000796382 -0.000229294 2 6 0.000506971 -0.000408265 0.000358802 3 6 0.005281122 0.001138023 -0.000081210 4 6 -0.005279139 0.001136909 -0.000095895 5 6 -0.000507009 -0.000412425 0.000356900 6 6 0.000077069 -0.000787560 -0.000211886 7 1 -0.000005783 -0.000039381 -0.000070302 8 1 -0.000216006 -0.000071092 0.000029657 9 1 0.000215991 -0.000072482 0.000029549 10 1 0.000007150 -0.000116801 -0.000017173 11 1 0.000007162 -0.000039275 -0.000065767 12 1 -0.000009126 -0.000120523 -0.000019023 13 1 0.000532318 0.000148857 0.000006559 14 1 0.000730997 0.000145852 0.000002858 15 1 -0.000730954 0.000146543 0.000001573 16 1 -0.000532003 0.000148000 0.000004651 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281122 RMS 0.001142938 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 6.68309 # 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 0.794004 1.189007 -0.206311 2 6 0 1.408532 -0.031864 0.436036 3 6 0 1.636651 -1.161554 -0.197176 4 6 0 -1.635574 -1.162623 -0.198445 5 6 0 -1.408550 -0.033259 0.435732 6 6 0 -0.795055 1.188857 -0.205298 7 1 0 1.143035 2.080763 0.299777 8 1 0 1.616814 0.036612 1.489392 9 1 0 -1.617027 0.034061 1.489123 10 1 0 -1.129930 1.256143 -1.233195 11 1 0 -1.143663 2.079591 0.302862 12 1 0 1.127596 1.254450 -1.234741 13 1 0 2.035161 -2.022880 0.304182 14 1 0 1.420750 -1.278909 -1.243339 15 1 0 -1.419458 -1.278950 -1.244682 16 1 0 -2.033356 -2.024708 0.302186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510225 0.000000 3 C 2.497054 1.314989 0.000000 4 C 3.381283 3.308741 3.272226 0.000000 5 C 2.599499 2.817082 3.308606 1.314984 0.000000 6 C 1.589059 2.599473 3.381965 2.497194 1.510253 7 H 1.083133 2.133599 3.317113 4.299819 3.316347 8 H 2.209172 1.075932 2.068939 3.855514 3.204358 9 H 3.165670 3.204270 3.854805 2.068885 1.075931 10 H 2.181861 3.299860 3.817403 2.678957 2.127323 11 H 2.192475 3.315068 4.299443 3.317414 2.133532 12 H 1.083160 2.127210 2.678200 3.814611 3.298593 13 H 3.480990 2.091458 1.073337 3.803548 3.979327 14 H 2.749336 2.091786 1.074636 3.232096 3.517934 15 H 3.473966 3.518175 3.232777 1.074639 2.091806 16 H 4.310510 3.979439 3.803071 1.073337 2.091431 6 7 8 9 10 6 C 0.000000 7 H 2.192439 0.000000 8 H 3.164925 2.412095 0.000000 9 H 2.209130 3.636134 3.233842 0.000000 10 H 1.083162 2.862930 4.055161 3.023535 0.000000 11 H 1.083126 2.286700 3.633435 2.411532 1.742907 12 H 2.181890 1.742923 3.023800 4.054842 2.257527 13 H 4.311026 4.199499 2.412726 4.355866 4.809711 14 H 3.475225 3.707523 3.039219 4.291658 3.596186 15 H 2.749594 4.498821 4.292413 3.039197 2.551599 16 H 3.481082 5.190795 4.356861 2.412608 3.733304 11 12 13 14 15 11 H 0.000000 12 H 2.864210 0.000000 13 H 5.189913 3.732673 0.000000 14 H 4.499608 2.550278 1.823682 0.000000 15 H 3.708201 3.592450 3.858342 2.840208 0.000000 16 H 4.199622 4.806937 4.068518 3.856904 1.823685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7074307 3.0184536 2.1083093 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6638530114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676657274 A.U. after 10 cycles Convg = 0.3844D-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=4652799. 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 2.34D+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= 5.59D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 9.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.80D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-15 1.50D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 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 -0.000066547 -0.000719617 -0.000248589 2 6 0.000280513 -0.000458519 0.000329885 3 6 0.004707570 0.001126981 -0.000048490 4 6 -0.004705571 0.001126899 -0.000064520 5 6 -0.000280050 -0.000463142 0.000328397 6 6 0.000064349 -0.000710186 -0.000229448 7 1 -0.000002775 -0.000036982 -0.000066577 8 1 -0.000251595 -0.000093110 0.000000378 9 1 0.000251811 -0.000094701 0.000000175 10 1 0.000003197 -0.000108852 -0.000016878 11 1 0.000004243 -0.000036824 -0.000061643 12 1 -0.000005433 -0.000112828 -0.000018869 13 1 0.000453456 0.000126635 0.000015042 14 1 0.000697711 0.000163778 0.000034738 15 1 -0.000697845 0.000164735 0.000033477 16 1 -0.000453032 0.000125733 0.000012922 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707570 RMS 0.001025179 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 6.97372 # 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 0.793622 1.185111 -0.207734 2 6 0 1.409208 -0.033378 0.438242 3 6 0 1.662184 -1.156330 -0.197677 4 6 0 -1.661097 -1.157397 -0.199041 5 6 0 -1.409223 -0.034801 0.437931 6 6 0 -0.794689 1.185016 -0.206607 7 1 0 1.142973 2.078441 0.295557 8 1 0 1.599645 0.031821 1.495250 9 1 0 -1.599839 0.029153 1.494982 10 1 0 -1.129911 1.249101 -1.234593 11 1 0 -1.143490 2.077256 0.298976 12 1 0 1.127424 1.247132 -1.236306 13 1 0 2.063533 -2.015396 0.305280 14 1 0 1.465062 -1.270007 -1.248058 15 1 0 -1.463779 -1.269973 -1.249508 16 1 0 -2.061691 -2.017275 0.303130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510279 0.000000 3 C 2.497368 1.315071 0.000000 4 C 3.393091 3.331114 3.323282 0.000000 5 C 2.599537 2.818431 3.330971 1.315065 0.000000 6 C 1.588311 2.599514 3.393849 2.497523 1.510310 7 H 1.083229 2.133312 3.313096 4.310230 3.316589 8 H 2.209050 1.076003 2.069206 3.862292 3.189929 9 H 3.156602 3.189823 3.861510 2.069147 1.076003 10 H 2.181402 3.300038 3.828458 2.673155 2.126912 11 H 2.192050 3.315183 4.309821 3.313445 2.133239 12 H 1.083158 2.126785 2.672330 3.825379 3.298636 13 H 3.481250 2.091463 1.073332 3.855304 4.000049 14 H 2.749674 2.091884 1.074746 3.299391 3.553844 15 H 3.494079 3.554113 3.300138 1.074750 2.091907 16 H 4.320772 4.000155 3.854774 1.073332 2.091433 6 7 8 9 10 6 C 0.000000 7 H 2.192010 0.000000 8 H 3.155790 2.415878 0.000000 9 H 2.209003 3.627839 3.199485 0.000000 10 H 1.083160 2.862720 4.047751 3.026497 0.000000 11 H 1.083222 2.286466 3.624868 2.415246 1.742946 12 H 2.181434 1.742963 3.026775 4.047390 2.257337 13 H 4.321354 4.196073 2.412948 4.360718 4.819360 14 H 3.495459 3.701161 3.039507 4.313433 3.616624 15 H 2.749963 4.515999 4.314270 3.039484 2.541145 16 H 3.481350 5.200463 4.361803 2.412817 3.728541 11 12 13 14 15 11 H 0.000000 12 H 2.864131 0.000000 13 H 5.199504 3.727851 0.000000 14 H 4.516861 2.539710 1.823906 0.000000 15 H 3.701936 3.612523 3.926188 2.928842 0.000000 16 H 4.196224 4.816292 4.125225 3.924612 1.823909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7314010 2.9730306 2.0929373 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3504639869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.677317422 A.U. after 10 cycles Convg = 0.2828D-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=4652799. 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 2.33D+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= 5.51D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 8.84D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-10 4.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-15 1.48D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 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 -0.000059429 -0.000651391 -0.000260408 2 6 0.000101735 -0.000502265 0.000297108 3 6 0.004225014 0.001113548 -0.000016751 4 6 -0.004223126 0.001114451 -0.000034370 5 6 -0.000100631 -0.000507615 0.000295960 6 6 0.000056722 -0.000641301 -0.000239341 7 1 -0.000000590 -0.000035003 -0.000062034 8 1 -0.000276022 -0.000111456 -0.000033732 9 1 0.000276528 -0.000113311 -0.000034149 10 1 -0.000000289 -0.000100503 -0.000016035 11 1 0.000002166 -0.000034801 -0.000056649 12 1 -0.000002233 -0.000104770 -0.000018195 13 1 0.000390232 0.000109008 0.000020259 14 1 0.000665119 0.000178057 0.000070797 15 1 -0.000665496 0.000179316 0.000069651 16 1 -0.000389700 0.000108037 0.000017891 ------------------------------------------------------------------- Cartesian Forces: Max 0.004225014 RMS 0.000928052 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 7.26435 # 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 0.793245 1.181250 -0.209337 2 6 0 1.408947 -0.035204 0.440386 3 6 0 1.687341 -1.150810 -0.197977 4 6 0 -1.686242 -1.151870 -0.199455 5 6 0 -1.408954 -0.036661 0.440069 6 6 0 -0.794331 1.181221 -0.208075 7 1 0 1.143053 2.075996 0.291325 8 1 0 1.579682 0.025756 1.501077 9 1 0 -1.579835 0.022940 1.500813 10 1 0 -1.130101 1.242069 -1.236073 11 1 0 -1.143440 2.074795 0.295142 12 1 0 1.127427 1.239777 -1.237985 13 1 0 2.090219 -2.008085 0.306804 14 1 0 1.510890 -1.259797 -1.252612 15 1 0 -1.509634 -1.259658 -1.254191 16 1 0 -2.088329 -2.010022 0.304467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510294 0.000000 3 C 2.497607 1.315138 0.000000 4 C 3.404615 3.352095 3.373583 0.000000 5 C 2.598983 2.817902 3.351936 1.315132 0.000000 6 C 1.587576 2.598967 3.405461 2.497778 1.510327 7 H 1.083327 2.133092 3.308767 4.320288 3.316350 8 H 2.208883 1.076072 2.069464 3.865860 3.171999 9 H 3.146077 3.171861 3.864972 2.069399 1.076071 10 H 2.181089 3.299805 3.839466 2.667361 2.126585 11 H 2.191728 3.314796 4.319840 3.309173 2.133013 12 H 1.083153 2.126443 2.666463 3.836047 3.298240 13 H 3.481436 2.091467 1.073329 3.905261 4.018518 14 H 2.749936 2.091952 1.074834 3.367854 3.589808 15 H 3.514684 3.590125 3.368692 1.074838 2.091979 16 H 4.330321 4.018622 3.904661 1.073329 2.091433 6 7 8 9 10 6 C 0.000000 7 H 2.191684 0.000000 8 H 3.145193 2.420254 0.000000 9 H 2.208830 3.618289 3.159518 0.000000 10 H 1.083155 2.862797 4.039101 3.029700 0.000000 11 H 1.083319 2.286497 3.615002 2.419544 1.743052 12 H 2.181123 1.743070 3.029990 4.038684 2.257531 13 H 4.330981 4.192502 2.413181 4.361194 4.828502 14 H 3.516201 3.694125 3.039767 4.333514 3.637917 15 H 2.750255 4.533426 4.334474 3.039742 2.530417 16 H 3.481546 5.209370 4.362404 2.413036 3.723917 11 12 13 14 15 11 H 0.000000 12 H 2.864362 0.000000 13 H 5.208320 3.723163 0.000000 14 H 4.534370 2.528859 1.824099 0.000000 15 H 3.695011 3.633391 3.994471 3.020524 0.000000 16 H 4.192688 4.825084 4.178549 3.992707 1.824102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7564187 2.9301927 2.0785411 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0674704480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.677923228 A.U. after 10 cycles Convg = 0.2538D-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=4652799. 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= 2.01D+01 2.32D+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= 5.43D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 8.49D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 6.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 4.39D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-15 1.45D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 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 -0.000055252 -0.000592244 -0.000264668 2 6 -0.000027628 -0.000537546 0.000259815 3 6 0.003818547 0.001096708 0.000014228 4 6 -0.003816919 0.001098585 -0.000005252 5 6 0.000029531 -0.000543948 0.000258932 6 6 0.000052039 -0.000581448 -0.000241427 7 1 0.000000842 -0.000033408 -0.000056858 8 1 -0.000288507 -0.000125517 -0.000069097 9 1 0.000289361 -0.000127710 -0.000069876 10 1 -0.000003190 -0.000091871 -0.000014800 11 1 0.000000864 -0.000033180 -0.000050960 12 1 0.000000354 -0.000096472 -0.000017171 13 1 0.000340200 0.000095515 0.000022888 14 1 0.000631431 0.000188237 0.000107466 15 1 -0.000632110 0.000189843 0.000106561 16 1 -0.000339561 0.000094455 0.000020219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003818547 RMS 0.000847566 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 7.55499 # 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 0.792863 1.177428 -0.211082 2 6 0 1.407910 -0.037324 0.442400 3 6 0 1.712140 -1.145024 -0.198047 4 6 0 -1.711032 -1.146072 -0.199661 5 6 0 -1.407902 -0.038825 0.442076 6 6 0 -0.793974 1.177475 -0.209659 7 1 0 1.143241 2.073413 0.287175 8 1 0 1.557533 0.018539 1.506615 9 1 0 -1.557615 0.015535 1.506357 10 1 0 -1.130487 1.235169 -1.237589 11 1 0 -1.143477 2.072190 0.291466 12 1 0 1.127585 1.232497 -1.239738 13 1 0 2.115535 -2.000899 0.308691 14 1 0 1.557830 -1.248429 -1.256774 15 1 0 -1.556625 -1.248149 -1.258508 16 1 0 -2.113583 -2.002905 0.306129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510280 0.000000 3 C 2.497804 1.315191 0.000000 4 C 3.415885 3.371848 3.423172 0.000000 5 C 2.597932 2.815812 3.371660 1.315184 0.000000 6 C 1.586838 2.597924 3.416832 2.497991 1.510314 7 H 1.083427 2.132922 3.304152 4.330007 3.315700 8 H 2.208671 1.076133 2.069700 3.866680 3.151244 9 H 3.134380 3.151053 3.865641 2.069628 1.076132 10 H 2.180899 3.299251 3.850518 2.661698 2.126333 11 H 2.191476 3.313972 4.329507 3.304622 2.132835 12 H 1.083146 2.126174 2.660720 3.846699 3.297492 13 H 3.481578 2.091467 1.073328 3.953702 4.035112 14 H 2.750169 2.091995 1.074898 3.437066 3.625576 15 H 3.535621 3.625969 3.438028 1.074904 2.092025 16 H 4.339292 4.035219 3.953012 1.073328 2.091430 6 7 8 9 10 6 C 0.000000 7 H 2.191427 0.000000 8 H 3.133419 2.425114 0.000000 9 H 2.208610 3.607754 3.115150 0.000000 10 H 1.083148 2.863109 4.029428 3.033015 0.000000 11 H 1.083417 2.286722 3.604098 2.424314 1.743209 12 H 2.180936 1.743229 3.033316 4.028937 2.258074 13 H 4.340044 4.188774 2.413404 4.358031 4.837331 14 H 3.537293 3.686502 3.039988 4.351838 3.660010 15 H 2.750522 4.550954 4.352974 3.039962 2.519703 16 H 3.481697 5.217626 4.359415 2.413244 3.719498 11 12 13 14 15 11 H 0.000000 12 H 2.864855 0.000000 13 H 5.216465 3.718673 0.000000 14 H 4.551990 2.518014 1.824261 0.000000 15 H 3.687514 3.654989 4.062942 3.114456 0.000000 16 H 4.188999 4.833498 4.229119 4.060932 1.824265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7825963 2.8896066 2.0649254 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8111925970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678482743 A.U. after 10 cycles Convg = 0.2625D-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=4652799. 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= 1.99D+01 2.30D+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= 5.35D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 8.58D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 4.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-15 1.42D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 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 -0.000052493 -0.000541854 -0.000262014 2 6 -0.000109851 -0.000563304 0.000218029 3 6 0.003473170 0.001075823 0.000044420 4 6 -0.003471958 0.001078703 0.000022770 5 6 0.000112726 -0.000571148 0.000217319 6 6 0.000048775 -0.000530295 -0.000236271 7 1 0.000001631 -0.000032138 -0.000051281 8 1 -0.000289236 -0.000135021 -0.000102151 9 1 0.000290489 -0.000137640 -0.000103469 10 1 -0.000005441 -0.000083081 -0.000013318 11 1 0.000000232 -0.000031908 -0.000044789 12 1 0.000002256 -0.000088072 -0.000015957 13 1 0.000301026 0.000085456 0.000023798 14 1 0.000595363 0.000194093 0.000141328 15 1 -0.000596402 0.000196106 0.000140816 16 1 -0.000300286 0.000084283 0.000020770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473170 RMS 0.000779674 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 7.84566 # 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 0.792473 1.173634 -0.212930 2 6 0 1.406304 -0.039712 0.444221 3 6 0 1.736640 -1.138998 -0.197869 4 6 0 -1.735526 -1.140026 -0.199644 5 6 0 -1.406270 -0.041269 0.443891 6 6 0 -0.793615 1.173768 -0.211312 7 1 0 1.143501 2.070677 0.283181 8 1 0 1.533884 0.010331 1.511642 9 1 0 -1.533856 0.007086 1.511389 10 1 0 -1.131043 1.228497 -1.239096 11 1 0 -1.143559 2.069423 0.288037 12 1 0 1.127867 1.225378 -1.241531 13 1 0 2.139851 -1.993769 0.310876 14 1 0 1.605490 -1.236073 -1.260353 15 1 0 -1.604370 -1.235610 -1.262270 16 1 0 -2.137825 -1.995856 0.308043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510246 0.000000 3 C 2.497988 1.315231 0.000000 4 C 3.426949 3.390627 3.472167 0.000000 5 C 2.596512 2.812574 3.390390 1.315224 0.000000 6 C 1.586089 2.596517 3.428010 2.498194 1.510282 7 H 1.083528 2.132777 3.299278 4.339416 3.314736 8 H 2.208418 1.076183 2.069903 3.865342 3.128459 9 H 3.121845 3.128190 3.864093 2.069825 1.076183 10 H 2.180811 3.298490 3.861708 2.656269 2.126147 11 H 2.191261 3.312800 4.338850 3.299822 2.132682 12 H 1.083137 2.125967 2.655204 3.857419 3.296496 13 H 3.481700 2.091462 1.073328 4.001007 4.050299 14 H 2.750414 2.092016 1.074940 3.506668 3.660970 15 H 3.556743 3.661480 3.507795 1.074947 2.092051 16 H 4.347841 4.050419 4.000203 1.073329 2.091420 6 7 8 9 10 6 C 0.000000 7 H 2.191207 0.000000 8 H 3.120802 2.430337 0.000000 9 H 2.208348 3.596545 3.067741 0.000000 10 H 1.083139 2.863589 4.018995 3.036325 0.000000 11 H 1.083518 2.287065 3.592459 2.429436 1.743401 12 H 2.180850 1.743423 3.036635 4.018404 2.258913 13 H 4.348700 4.184877 2.413597 4.352100 4.846046 14 H 3.558585 3.678387 3.040166 4.368466 3.682822 15 H 2.750806 4.568451 4.369850 3.040140 2.509263 16 H 3.481831 5.225362 4.353721 2.413420 3.715334 11 12 13 14 15 11 H 0.000000 12 H 2.865548 0.000000 13 H 5.224063 3.714429 0.000000 14 H 4.569583 2.507433 1.824392 0.000000 15 H 3.679544 3.677228 4.131439 3.209861 0.000000 16 H 4.185148 4.841722 4.277678 4.129109 1.824398 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8100853 2.8508423 2.0518542 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5766528615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.679001382 A.U. after 10 cycles Convg = 0.2725D-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=4652799. 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= 1.98D+01 2.29D+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 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-15 1.39D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 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 -0.000050140 -0.000499402 -0.000253600 2 6 -0.000149897 -0.000579230 0.000172680 3 6 0.003174769 0.001050627 0.000073451 4 6 -0.003174128 0.001054593 0.000049273 5 6 0.000153926 -0.000588978 0.000172032 6 6 0.000045911 -0.000486985 -0.000224909 7 1 0.000001910 -0.000031111 -0.000045584 8 1 -0.000279302 -0.000140055 -0.000130127 9 1 0.000280993 -0.000143205 -0.000132184 10 1 -0.000007030 -0.000074291 -0.000011709 11 1 0.000000146 -0.000030911 -0.000038391 12 1 0.000003451 -0.000079749 -0.000014690 13 1 0.000270507 0.000078050 0.000023798 14 1 0.000556290 0.000195709 0.000169782 15 1 -0.000557732 0.000198203 0.000169835 16 1 -0.000269675 0.000076735 0.000020343 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174769 RMS 0.000720764 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 8.13633 # 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 0.792075 1.169843 -0.214843 2 6 0 1.404355 -0.042332 0.445803 3 6 0 1.760923 -1.132753 -0.197433 4 6 0 -1.759811 -1.133754 -0.199403 5 6 0 -1.404282 -0.043966 0.445465 6 6 0 -0.793255 1.170078 -0.212992 7 1 0 1.143797 2.067775 0.279388 8 1 0 1.509426 0.001310 1.515992 9 1 0 -1.509238 -0.002245 1.515742 10 1 0 -1.131741 1.222123 -1.240557 11 1 0 -1.143643 2.066480 0.284925 12 1 0 1.128231 1.218470 -1.243338 13 1 0 2.163558 -1.986610 0.313302 14 1 0 1.653513 -1.222902 -1.263209 15 1 0 -1.652521 -1.222200 -1.265342 16 1 0 -2.161441 -1.988796 0.310140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510201 0.000000 3 C 2.498183 1.315262 0.000000 4 C 3.437865 3.408730 3.520735 0.000000 5 C 2.594865 2.808638 3.408417 1.315254 0.000000 6 C 1.585331 2.594887 3.439055 2.498411 1.510239 7 H 1.083631 2.132636 3.294175 4.348559 3.313569 8 H 2.208133 1.076219 2.070066 3.862494 3.104476 9 H 3.108819 3.104093 3.860955 2.069981 1.076220 10 H 2.180800 3.297641 3.873119 2.651156 2.126012 11 H 2.191058 3.311384 4.347904 3.294804 2.132531 12 H 1.083128 2.125809 2.649994 3.868275 3.295364 13 H 3.481824 2.091450 1.073330 4.047598 4.064581 14 H 2.750704 2.092021 1.074961 3.576369 3.695886 15 H 3.577913 3.696565 3.577713 1.074970 2.092061 16 H 4.356130 4.064730 4.046651 1.073330 2.091403 6 7 8 9 10 6 C 0.000000 7 H 2.190997 0.000000 8 H 3.107691 2.435807 0.000000 9 H 2.208052 3.584989 3.018666 0.000000 10 H 1.083130 2.864163 4.008080 3.039533 0.000000 11 H 1.083619 2.287447 3.580395 2.434788 1.743610 12 H 2.180841 1.743633 3.039850 4.007357 2.259977 13 H 4.357110 4.180802 2.413747 4.344306 4.854836 14 H 3.579942 3.669874 3.040298 4.383556 3.706251 15 H 2.751140 4.585795 4.385282 3.040271 2.499308 16 H 3.481965 5.232716 4.346247 2.413551 3.711461 11 12 13 14 15 11 H 0.000000 12 H 2.866378 0.000000 13 H 5.231245 3.710467 0.000000 14 H 4.587029 2.497321 1.824495 0.000000 15 H 3.671199 3.699992 4.199868 3.306035 0.000000 16 H 4.181126 4.849927 4.325001 4.197130 1.824503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8390600 2.8134362 2.0390831 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3582795833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.679482531 A.U. after 10 cycles Convg = 0.2819D-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=4652799. 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= 1.96D+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= 5.18D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-05 8.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-10 3.93D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-15 1.36D-08. Inverted reduced A of dimension 313 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 -0.000047599 -0.000463826 -0.000240855 2 6 -0.000154365 -0.000585501 0.000125480 3 6 0.002910927 0.001021056 0.000100675 4 6 -0.002910989 0.001026256 0.000073525 5 6 0.000159733 -0.000597700 0.000124760 6 6 0.000042832 -0.000450394 -0.000208603 7 1 0.000001817 -0.000030234 -0.000040061 8 1 -0.000260484 -0.000140983 -0.000151327 9 1 0.000262643 -0.000144789 -0.000154345 10 1 -0.000007995 -0.000065674 -0.000010057 11 1 0.000000480 -0.000030099 -0.000032016 12 1 0.000003961 -0.000071711 -0.000013475 13 1 0.000246600 0.000072589 0.000023488 14 1 0.000514216 0.000193426 0.000191236 15 1 -0.000516093 0.000196493 0.000192049 16 1 -0.000245685 0.000071091 0.000019526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910989 RMS 0.000667931 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 8.42702 # 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 0.791672 1.166023 -0.216791 2 6 0 1.402290 -0.045148 0.447119 3 6 0 1.785081 -1.126302 -0.196740 4 6 0 -1.783978 -1.127266 -0.198945 5 6 0 -1.402163 -0.046883 0.446768 6 6 0 -0.792897 1.166376 -0.214654 7 1 0 1.144098 2.064700 0.275810 8 1 0 1.484813 -0.008345 1.519560 9 1 0 -1.484401 -0.012299 1.519307 10 1 0 -1.132551 1.216087 -1.241940 11 1 0 -1.143691 2.063346 0.282178 12 1 0 1.128634 1.211791 -1.245144 13 1 0 2.187023 -1.979334 0.315919 14 1 0 1.701578 -1.209077 -1.265256 15 1 0 -1.700769 -1.208066 -1.267645 16 1 0 -2.184800 -1.981640 0.312355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510154 0.000000 3 C 2.498403 1.315286 0.000000 4 C 3.448690 3.426468 3.569060 0.000000 5 C 2.593137 2.804453 3.426043 1.315278 0.000000 6 C 1.584571 2.593180 3.450024 2.498656 1.510192 7 H 1.083735 2.132479 3.288869 4.357484 3.312318 8 H 2.207827 1.076241 2.070187 3.858786 3.080097 9 H 3.095640 3.079554 3.856855 2.070093 1.076243 10 H 2.180842 3.296824 3.884817 2.646412 2.125916 11 H 2.190842 3.309829 4.356710 3.289597 2.132360 12 H 1.083119 2.125685 2.645138 3.879308 3.294201 13 H 3.481961 2.091434 1.073331 4.093892 4.078448 14 H 2.751055 2.092016 1.074966 3.645931 3.730271 15 H 3.599007 3.731189 3.647558 1.074976 2.092062 16 H 4.364305 4.078649 4.092766 1.073331 2.091380 6 7 8 9 10 6 C 0.000000 7 H 2.190774 0.000000 8 H 3.094420 2.441417 0.000000 9 H 2.207731 3.573404 2.969217 0.000000 10 H 1.083121 2.864758 3.996963 3.042567 0.000000 11 H 1.083722 2.287798 3.568199 2.440261 1.743820 12 H 2.180884 1.743844 3.042891 3.996065 2.261191 13 H 4.365424 4.176543 2.413845 4.335519 4.863868 14 H 3.601242 3.661049 3.040385 4.397332 3.730181 15 H 2.751544 4.602881 4.399520 3.040357 2.489989 16 H 3.482116 5.239824 4.337890 2.413626 3.707899 11 12 13 14 15 11 H 0.000000 12 H 2.867284 0.000000 13 H 5.238134 3.706802 0.000000 14 H 4.604221 2.487825 1.824573 0.000000 15 H 3.662570 3.723135 4.268191 3.402348 0.000000 16 H 4.176928 4.858256 4.371825 4.264931 1.824583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8697004 2.7769439 2.0263848 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1505083790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.679928186 A.U. after 10 cycles Convg = 0.2873D-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=4652799. 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= 1.94D+01 2.27D+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= 5.09D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 5.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 3.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-15 1.34D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 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 -0.000044582 -0.000433965 -0.000225319 2 6 -0.000130779 -0.000582602 0.000078587 3 6 0.002671392 0.000987102 0.000125359 4 6 -0.002672261 0.000993771 0.000094663 5 6 0.000137683 -0.000597916 0.000077641 6 6 0.000039219 -0.000419267 -0.000188652 7 1 0.000001487 -0.000029409 -0.000034983 8 1 -0.000234988 -0.000138340 -0.000165044 9 1 0.000237639 -0.000142960 -0.000169280 10 1 -0.000008417 -0.000057396 -0.000008406 11 1 0.000001116 -0.000029379 -0.000025877 12 1 0.000003838 -0.000064169 -0.000012385 13 1 0.000227450 0.000068505 0.000023225 14 1 0.000469668 0.000187746 0.000205009 15 1 -0.000472001 0.000191507 0.000206805 16 1 -0.000226464 0.000066770 0.000018658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672261 RMS 0.000619051 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 8.71771 # 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 0.791267 1.162135 -0.218753 2 6 0 1.400321 -0.048121 0.448153 3 6 0 1.809195 -1.119654 -0.195795 4 6 0 -1.808113 -1.120568 -0.198288 5 6 0 -1.400116 -0.049991 0.447786 6 6 0 -0.792547 1.162630 -0.216262 7 1 0 1.144381 2.061446 0.272428 8 1 0 1.460632 -0.018456 1.522302 9 1 0 -1.459915 -0.022930 1.522034 10 1 0 -1.133447 1.210409 -1.243218 11 1 0 -1.143663 2.060009 0.279828 12 1 0 1.129024 1.205323 -1.246948 13 1 0 2.210573 -1.971852 0.318691 14 1 0 1.749396 -1.194746 -1.266456 15 1 0 -1.748845 -1.193332 -1.269151 16 1 0 -2.208222 -1.974307 0.314631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510109 0.000000 3 C 2.498653 1.315307 0.000000 4 C 3.459469 3.444137 3.617309 0.000000 5 C 2.591463 2.800438 3.443553 1.315297 0.000000 6 C 1.583816 2.591532 3.460969 2.498937 1.510149 7 H 1.083840 2.132289 3.283384 4.366234 3.311100 8 H 2.207514 1.076249 2.070263 3.854837 3.056053 9 H 3.082619 3.055291 3.852378 2.070158 1.076251 10 H 2.180913 3.296152 3.896849 2.642065 2.125845 11 H 2.190597 3.308232 4.365300 3.284228 2.132153 12 H 1.083111 2.125580 2.640658 3.890531 3.293096 13 H 3.482119 2.091414 1.073332 4.140264 4.092345 14 H 2.751469 2.092006 1.074955 3.715152 3.764109 15 H 3.619908 3.765354 3.717146 1.074968 2.092060 16 H 4.372494 4.092628 4.138914 1.073333 2.091353 6 7 8 9 10 6 C 0.000000 7 H 2.190520 0.000000 8 H 3.081296 2.447078 0.000000 9 H 2.207398 3.562091 2.920550 0.000000 10 H 1.083113 2.865300 3.985907 3.045378 0.000000 11 H 1.083825 2.288056 3.556137 2.445756 1.744017 12 H 2.180957 1.744043 3.045709 3.984780 2.262480 13 H 4.373772 4.172098 2.413886 4.326524 4.873276 14 H 3.622376 3.651985 3.040429 4.410046 3.754477 15 H 2.752024 4.619611 4.412855 3.040401 2.481403 16 H 3.482292 5.246811 4.329470 2.413640 3.704653 11 12 13 14 15 11 H 0.000000 12 H 2.868212 0.000000 13 H 5.244837 3.703433 0.000000 14 H 4.621062 2.479027 1.824628 0.000000 15 H 3.653739 3.746488 4.336396 3.498243 0.000000 16 H 4.172553 4.866805 4.418798 4.332470 1.824641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9021775 2.7409779 2.0135663 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9482249287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680339527 A.U. after 10 cycles Convg = 0.2874D-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=4652799. 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 2.25D+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= 5.01D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 5.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.89D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-15 1.33D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 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 -0.000041041 -0.000408619 -0.000208530 2 6 -0.000087148 -0.000571245 0.000034231 3 6 0.002448241 0.000948780 0.000146892 4 6 -0.002449980 0.000957268 0.000111863 5 6 0.000095805 -0.000590504 0.000032888 6 6 0.000034964 -0.000392262 -0.000166257 7 1 0.000001045 -0.000028546 -0.000030579 8 1 -0.000205214 -0.000132759 -0.000171370 9 1 0.000208382 -0.000138393 -0.000177136 10 1 -0.000008417 -0.000049581 -0.000006771 11 1 0.000001950 -0.000028666 -0.000020117 12 1 0.000003166 -0.000057312 -0.000011478 13 1 0.000211428 0.000065380 0.000023165 14 1 0.000423553 0.000179260 0.000211143 15 1 -0.000426358 0.000183874 0.000214190 16 1 -0.000210376 0.000063325 0.000017867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449980 RMS 0.000572705 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 9.00840 # 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 0.790862 1.158141 -0.220719 2 6 0 1.398633 -0.051210 0.448910 3 6 0 1.833331 -1.112815 -0.194610 4 6 0 -1.832283 -1.113663 -0.197461 5 6 0 -1.398321 -0.053265 0.448517 6 6 0 -0.792212 1.158807 -0.217780 7 1 0 1.144631 2.058014 0.269192 8 1 0 1.437383 -0.028855 1.524224 9 1 0 -1.436253 -0.034015 1.523923 10 1 0 -1.134410 1.205097 -1.244365 11 1 0 -1.143526 2.056461 0.277901 12 1 0 1.129348 1.199016 -1.248761 13 1 0 2.234472 -1.964085 0.321597 14 1 0 1.796711 -1.180044 -1.266815 15 1 0 -1.796514 -1.178101 -1.269882 16 1 0 -2.231967 -1.966728 0.316912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510073 0.000000 3 C 2.498932 1.315327 0.000000 4 C 3.470235 3.461997 3.665616 0.000000 5 C 2.589962 2.796955 3.461190 1.315316 0.000000 6 C 1.583077 2.590062 3.471927 2.499256 1.510112 7 H 1.083945 2.132052 3.277740 4.374851 3.310024 8 H 2.207209 1.076243 2.070298 3.851198 3.032978 9 H 3.070025 3.031918 3.848031 2.070180 1.076247 10 H 2.180993 3.295724 3.909244 2.638121 2.125787 11 H 2.190310 3.306674 4.373700 3.278726 2.131894 12 H 1.083103 2.125481 2.636548 3.901919 3.292122 13 H 3.482300 2.091393 1.073334 4.187021 4.106645 14 H 2.751937 2.091995 1.074935 3.783851 3.797397 15 H 3.640506 3.799091 3.786323 1.074950 2.092059 16 H 4.380794 4.107054 4.185388 1.073334 2.091322 6 7 8 9 10 6 C 0.000000 7 H 2.190223 0.000000 8 H 3.068585 2.452719 0.000000 9 H 2.207067 3.551323 2.873641 0.000000 10 H 1.083106 2.865720 3.975153 3.047938 0.000000 11 H 1.083929 2.288173 3.544425 2.451193 1.744189 12 H 2.181038 1.744217 3.048277 3.973720 2.263770 13 H 4.382260 4.167468 2.413873 4.317984 4.883167 14 H 3.643244 3.642739 3.040436 4.421952 3.779005 15 H 2.752577 4.635895 4.425594 3.040406 2.473594 16 H 3.482494 5.253784 4.321700 2.413591 3.701714 11 12 13 14 15 11 H 0.000000 12 H 2.869122 0.000000 13 H 5.251435 3.700342 0.000000 14 H 4.637468 2.470957 1.824666 0.000000 15 H 3.644780 3.769854 4.404478 3.593227 0.000000 16 H 4.168007 4.875623 4.466443 4.399694 1.824682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9366389 2.7052334 2.0004805 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7470789872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680717356 A.U. after 10 cycles Convg = 0.2828D-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=4652799. 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= 1.91D+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= 4.92D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 5.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 3.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-15 1.31D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 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 -0.000037099 -0.000386594 -0.000191977 2 6 -0.000031559 -0.000552351 -0.000005625 3 6 0.002235804 0.000906163 0.000164946 4 6 -0.002238431 0.000916985 0.000124472 5 6 0.000042235 -0.000576638 -0.000007555 6 6 0.000030106 -0.000367986 -0.000142415 7 1 0.000000607 -0.000027575 -0.000027027 8 1 -0.000173538 -0.000124904 -0.000171009 9 1 0.000177259 -0.000131827 -0.000178711 10 1 -0.000008148 -0.000042289 -0.000005134 11 1 0.000002901 -0.000027894 -0.000014793 12 1 0.000002039 -0.000051294 -0.000010798 13 1 0.000197159 0.000062915 0.000023325 14 1 0.000377015 0.000168589 0.000210265 15 1 -0.000380310 0.000174280 0.000214909 16 1 -0.000196040 0.000060422 0.000017125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238431 RMS 0.000528035 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 = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 9.29909 # 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 0.790461 1.154000 -0.222692 2 6 0 1.397378 -0.054377 0.449405 3 6 0 1.857528 -1.105790 -0.193194 4 6 0 -1.856535 -1.106549 -0.196501 5 6 0 -1.396918 -0.056682 0.448975 6 6 0 -0.791898 1.154882 -0.219171 7 1 0 1.144846 2.054413 0.266016 8 1 0 1.415464 -0.039382 1.525374 9 1 0 -1.413776 -0.045460 1.525015 10 1 0 -1.135437 1.200156 -1.245348 11 1 0 -1.143243 2.052696 0.276426 12 1 0 1.129546 1.192788 -1.250611 13 1 0 2.258913 -1.955966 0.324629 14 1 0 1.843296 -1.165093 -1.266369 15 1 0 -1.843582 -1.162444 -1.269895 16 1 0 -2.256216 -1.958852 0.319141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510045 0.000000 3 C 2.499230 1.315348 0.000000 4 C 3.481000 3.480260 3.714064 0.000000 5 C 2.588729 2.794297 3.479141 1.315336 0.000000 6 C 1.582364 2.588867 3.482926 2.499608 1.510085 7 H 1.084052 2.131760 3.271952 4.383366 3.309193 8 H 2.206926 1.076226 2.070296 3.848335 3.011383 9 H 3.058079 3.009918 3.844213 2.070161 1.076231 10 H 2.181064 3.295632 3.922022 2.634568 2.125734 11 H 2.189974 3.305213 4.381918 3.273114 2.131572 12 H 1.083097 2.125373 2.632784 3.913411 3.291320 13 H 3.482498 2.091375 1.073335 4.234382 4.121630 14 H 2.752437 2.091987 1.074906 3.851856 3.830139 15 H 3.660700 3.832443 3.854958 1.074926 2.092063 16 H 4.389267 4.122225 4.232386 1.073336 2.091291 6 7 8 9 10 6 C 0.000000 7 H 2.189872 0.000000 8 H 3.056494 2.458291 0.000000 9 H 2.206749 3.541341 2.829247 0.000000 10 H 1.083100 2.865950 3.964903 3.050236 0.000000 11 H 1.084034 2.288114 3.533220 2.456506 1.744328 12 H 2.181113 1.744359 3.050588 3.963060 2.265002 13 H 4.390961 4.162657 2.413812 4.310406 4.893622 14 H 3.663762 3.633353 3.040410 4.433274 3.803642 15 H 2.753190 4.651654 4.438038 3.040379 2.466566 16 H 3.482721 5.260830 4.315159 2.413484 3.699067 11 12 13 14 15 11 H 0.000000 12 H 2.869992 0.000000 13 H 5.257980 3.697499 0.000000 14 H 4.653364 2.463593 1.824689 0.000000 15 H 3.635753 3.793017 4.472431 3.686880 0.000000 16 H 4.163297 4.884705 4.515133 4.466530 1.824710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9731986 2.6695025 1.9870320 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5437087665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681062407 A.U. after 10 cycles Convg = 0.2747D-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=4652799. 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= 1.89D+01 2.22D+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= 4.83D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.82D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-15 1.17D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 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 -0.000032999 -0.000366756 -0.000177074 2 6 0.000028337 -0.000527025 -0.000039537 3 6 0.002030438 0.000859451 0.000179589 4 6 -0.002033934 0.000873366 0.000132050 5 6 -0.000015276 -0.000557836 -0.000042270 6 6 0.000024761 -0.000345016 -0.000117802 7 1 0.000000276 -0.000026450 -0.000024461 8 1 -0.000142107 -0.000115429 -0.000165121 9 1 0.000146445 -0.000124027 -0.000175336 10 1 -0.000007788 -0.000035495 -0.000003439 11 1 0.000003915 -0.000027029 -0.000009858 12 1 0.000000550 -0.000046228 -0.000010385 13 1 0.000183558 0.000060896 0.000023653 14 1 0.000331265 0.000156349 0.000203477 15 1 -0.000335080 0.000163442 0.000210208 16 1 -0.000182362 0.000057788 0.000016306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033934 RMS 0.000484599 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 9.58977 # 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 0.790063 1.149675 -0.224694 2 6 0 1.396665 -0.057580 0.449661 3 6 0 1.881798 -1.098587 -0.191554 4 6 0 -1.880886 -1.099224 -0.195456 5 6 0 -1.396000 -0.060233 0.449178 6 6 0 -0.791615 1.150838 -0.220398 7 1 0 1.145040 2.050656 0.262772 8 1 0 1.395161 -0.049888 1.525831 9 1 0 -1.392712 -0.057220 1.525374 10 1 0 -1.136547 1.195607 -1.246125 11 1 0 -1.142779 2.048707 0.275458 12 1 0 1.129551 1.186527 -1.252546 13 1 0 2.284009 -1.947438 0.327802 14 1 0 1.888959 -1.150003 -1.265172 15 1 0 -1.889909 -1.146392 -1.269280 16 1 0 -2.281066 -1.950647 0.321255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510028 0.000000 3 C 2.499533 1.315373 0.000000 4 C 3.491758 3.499077 3.762687 0.000000 5 C 2.587827 2.792666 3.497524 1.315359 0.000000 6 C 1.581684 2.588015 3.493978 2.499983 1.510068 7 H 1.084158 2.131408 3.266031 4.391805 3.308698 8 H 2.206679 1.076199 2.070265 3.846612 2.991633 9 H 3.046939 2.989612 3.841185 2.070107 1.076205 10 H 2.181114 3.295956 3.935207 2.631387 2.125677 11 H 2.189586 3.303871 4.389946 3.267420 2.131180 12 H 1.083093 2.125244 2.629320 3.924899 3.290697 13 H 3.482705 2.091362 1.073338 4.282478 4.137480 14 H 2.752941 2.091983 1.074872 3.919006 3.862324 15 H 3.680399 3.865467 3.922952 1.074897 2.092077 16 H 4.397941 4.138344 4.280002 1.073338 2.091260 6 7 8 9 10 6 C 0.000000 7 H 2.189465 0.000000 8 H 3.045168 2.463771 0.000000 9 H 2.206455 3.532349 2.787882 0.000000 10 H 1.083097 2.865923 3.955319 3.052279 0.000000 11 H 1.084138 2.287855 3.522595 2.461643 1.744429 12 H 2.181166 1.744463 3.052647 3.952918 2.266126 13 H 4.399921 4.157672 2.413715 4.304111 4.904710 14 H 3.683870 3.623844 3.040360 4.444174 3.828307 15 H 2.753847 4.666821 4.450466 3.040328 2.460295 16 H 3.482967 5.268021 4.310282 2.413325 3.696690 11 12 13 14 15 11 H 0.000000 12 H 2.870825 0.000000 13 H 5.264484 3.694863 0.000000 14 H 4.668695 2.456874 1.824701 0.000000 15 H 3.626717 3.815748 4.540257 3.778872 0.000000 16 H 4.158440 4.893978 4.565080 4.532868 1.824727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0119312 2.6336795 1.9731788 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3358809980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681375514 A.U. after 10 cycles Convg = 0.2652D-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=4652799. 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 2.21D+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= 4.73D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.24D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 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 -0.000029060 -0.000348137 -0.000165185 2 6 0.000085981 -0.000496443 -0.000066735 3 6 0.001830199 0.000808990 0.000191347 4 6 -0.001834508 0.000827142 0.000134327 5 6 -0.000069998 -0.000535951 -0.000070537 6 6 0.000019067 -0.000321945 -0.000092642 7 1 0.000000138 -0.000025160 -0.000023011 8 1 -0.000112633 -0.000104909 -0.000155119 9 1 0.000117694 -0.000115750 -0.000168724 10 1 -0.000007524 -0.000029075 -0.000001574 11 1 0.000004982 -0.000026079 -0.000005159 12 1 -0.000001244 -0.000042203 -0.000010278 13 1 0.000169863 0.000059172 0.000024089 14 1 0.000287397 0.000143098 0.000192201 15 1 -0.000291785 0.000152074 0.000201768 16 1 -0.000168569 0.000055177 0.000015232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834508 RMS 0.000442235 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 9.88045 # 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 0.789663 1.145131 -0.226773 2 6 0 1.396559 -0.060775 0.449710 3 6 0 1.906128 -1.091214 -0.189679 4 6 0 -1.905333 -1.091680 -0.194382 5 6 0 -1.395607 -0.063920 0.449149 6 6 0 -0.791372 1.146675 -0.221406 7 1 0 1.145248 2.046769 0.259273 8 1 0 1.376646 -0.060222 1.525690 9 1 0 -1.373137 -0.069311 1.525075 10 1 0 -1.137792 1.191513 -1.246628 11 1 0 -1.142086 2.044485 0.275100 12 1 0 1.129277 1.180074 -1.254648 13 1 0 2.309802 -1.938462 0.331164 14 1 0 1.933544 -1.134886 -1.263278 15 1 0 -1.935421 -1.129933 -1.268148 16 1 0 -2.306528 -1.942112 0.323178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510021 0.000000 3 C 2.499823 1.315403 0.000000 4 C 3.502482 3.518539 3.811464 0.000000 5 C 2.587292 2.792168 3.516374 1.315387 0.000000 6 C 1.581044 2.587542 3.505091 2.500375 1.510062 7 H 1.084266 2.131000 3.259975 4.400194 3.308626 8 H 2.206480 1.076165 2.070215 3.846289 2.973944 9 H 3.036700 2.971145 3.839043 2.070025 1.076174 10 H 2.181132 3.296775 3.948852 2.628557 2.125615 11 H 2.189148 3.302624 4.397754 3.261670 2.130714 12 H 1.083091 2.125084 2.626101 3.936228 3.290211 13 H 3.482910 2.091357 1.073340 4.331351 4.154260 14 H 2.753414 2.091984 1.074837 3.985146 3.893922 15 H 3.699522 3.898234 3.990250 1.074869 2.092103 16 H 4.406803 4.155513 4.328223 1.073340 2.091231 6 7 8 9 10 6 C 0.000000 7 H 2.188999 0.000000 8 H 3.034674 2.469164 0.000000 9 H 2.206189 3.524530 2.749799 0.000000 10 H 1.083096 2.865566 3.946516 3.054079 0.000000 11 H 1.084243 2.287390 3.512518 2.466568 1.744487 12 H 2.181191 1.744526 3.054474 3.943336 2.267112 13 H 4.409159 4.152519 2.413598 4.299208 4.916510 14 H 3.703537 3.614208 3.040293 4.454718 3.852988 15 H 2.754535 4.681343 4.463138 3.040259 2.454748 16 H 3.483228 5.275415 4.307356 2.413122 3.694569 11 12 13 14 15 11 H 0.000000 12 H 2.871659 0.000000 13 H 5.270915 3.692385 0.000000 14 H 4.683430 2.450706 1.824706 0.000000 15 H 3.617724 3.837797 4.607975 3.868972 0.000000 16 H 4.153456 4.903298 4.616338 4.598551 1.824739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0528713 2.5977550 1.9589282 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1225257308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681657682 A.U. after 10 cycles Convg = 0.2595D-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=4652799. 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= 1.85D+01 2.19D+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 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 5.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-10 3.72D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 1.22D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 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 -0.000025649 -0.000330071 -0.000157735 2 6 0.000136567 -0.000461596 -0.000087135 3 6 0.001634439 0.000755191 0.000201244 4 6 -0.001639476 0.000779358 0.000131048 5 6 -0.000116834 -0.000513128 -0.000092369 6 6 0.000013114 -0.000297422 -0.000066521 7 1 0.000000263 -0.000023736 -0.000022857 8 1 -0.000086236 -0.000093758 -0.000142397 9 1 0.000092192 -0.000107711 -0.000160803 10 1 -0.000007548 -0.000022793 0.000000669 11 1 0.000006156 -0.000025108 -0.000000425 12 1 -0.000003357 -0.000039323 -0.000010515 13 1 0.000155643 0.000057650 0.000024625 14 1 0.000246230 0.000129256 0.000177922 15 1 -0.000251276 0.000140857 0.000191543 16 1 -0.000154226 0.000052333 0.000013707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639476 RMS 0.000400962 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 10.17113 # 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 0.789248 1.140332 -0.229016 2 6 0 1.397091 -0.063908 0.449586 3 6 0 1.930477 -1.083690 -0.187535 4 6 0 -1.929853 -1.083906 -0.193356 5 6 0 -1.395725 -0.067771 0.448911 6 6 0 -0.791182 1.142413 -0.222117 7 1 0 1.145538 2.042787 0.255234 8 1 0 1.360007 -0.070209 1.525054 9 1 0 -1.354981 -0.081837 1.524185 10 1 0 -1.139283 1.188014 -1.246737 11 1 0 -1.141095 2.040012 0.275562 12 1 0 1.128595 1.173201 -1.257047 13 1 0 2.336272 -1.929000 0.334811 14 1 0 1.976919 -1.119874 -1.260721 15 1 0 -1.980124 -1.112982 -1.266629 16 1 0 -2.332531 -1.933279 0.324795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510022 0.000000 3 C 2.500079 1.315439 0.000000 4 C 3.513120 3.538690 3.860334 0.000000 5 C 2.587122 2.792819 3.535643 1.315420 0.000000 6 C 1.580447 2.587458 3.516271 2.500779 1.510065 7 H 1.084373 2.130543 3.253772 4.408568 3.309075 8 H 2.206339 1.076125 2.070155 3.847556 2.958402 9 H 3.027396 2.954486 3.837699 2.069920 1.076138 10 H 2.181115 3.298184 3.963077 2.626069 2.125554 11 H 2.188663 3.301387 4.405284 3.255900 2.130172 12 H 1.083091 2.124883 2.623057 3.947160 3.289756 13 H 3.483100 2.091364 1.073343 4.380978 4.171929 14 H 2.753818 2.091989 1.074800 4.050115 3.924856 15 H 3.717995 3.930844 4.056858 1.074843 2.092144 16 H 4.415800 4.173752 4.376930 1.073343 2.091203 6 7 8 9 10 6 C 0.000000 7 H 2.188475 0.000000 8 H 3.025008 2.474508 0.000000 9 H 2.205953 3.518076 2.715013 0.000000 10 H 1.083097 2.864779 3.938578 3.055660 0.000000 11 H 1.084346 2.286725 3.502823 2.471244 1.744505 12 H 2.181186 1.744552 3.056093 3.934276 2.267950 13 H 4.418679 4.147201 2.413478 4.295577 4.929154 14 H 3.722772 3.604406 3.040217 4.464840 3.877791 15 H 2.755249 4.695179 4.476309 3.040182 2.449897 16 H 3.483497 5.283077 4.306563 2.412878 3.692699 11 12 13 14 15 11 H 0.000000 12 H 2.872585 0.000000 13 H 5.277182 3.690007 0.000000 14 H 4.697559 2.444967 1.824704 0.000000 15 H 3.608836 3.858868 4.675657 3.957054 0.000000 16 H 4.148371 4.912416 4.668816 4.663352 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0960159 2.5618016 1.9443288 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9036503538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681910087 A.U. after 10 cycles Convg = 0.2683D-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=4652799. 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= 1.83D+01 2.17D+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= 4.55D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-05 9.22D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.68D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-15 1.21D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 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 -0.000023174 -0.000312371 -0.000156511 2 6 0.000177460 -0.000422847 -0.000101181 3 6 0.001443414 0.000698305 0.000210881 4 6 -0.001449055 0.000731363 0.000121664 5 6 -0.000152661 -0.000491755 -0.000108403 6 6 0.000006867 -0.000270112 -0.000038128 7 1 0.000000696 -0.000022286 -0.000024357 8 1 -0.000063398 -0.000082124 -0.000127968 9 1 0.000070508 -0.000100575 -0.000153562 10 1 -0.000008047 -0.000016268 0.000003687 11 1 0.000007600 -0.000024293 0.000004749 12 1 -0.000005946 -0.000037784 -0.000011122 13 1 0.000140769 0.000056333 0.000025357 14 1 0.000208215 0.000115011 0.000161815 15 1 -0.000214041 0.000130423 0.000181577 16 1 -0.000139207 0.000048979 0.000011502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449055 RMS 0.000360933 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 = 0.29068 NET REACTION COORDINATE UP TO THIS POINT = 10.46181 # 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 0.788796 1.135226 -0.231575 2 6 0 1.398270 -0.066902 0.449326 3 6 0 1.954776 -1.076046 -0.185040 4 6 0 -1.954404 -1.075885 -0.192491 5 6 0 -1.396283 -0.071847 0.448476 6 6 0 -0.791067 1.138105 -0.222388 7 1 0 1.146033 2.038768 0.250188 8 1 0 1.345303 -0.079589 1.524028 9 1 0 -1.338019 -0.095032 1.522749 10 1 0 -1.141224 1.185403 -1.246236 11 1 0 -1.139685 2.035246 0.277245 12 1 0 1.127294 1.165548 -1.259968 13 1 0 2.363360 -1.919011 0.338925 14 1 0 2.018928 -1.105168 -1.257491 15 1 0 -2.024108 -1.095365 -1.264874 16 1 0 -2.358923 -1.924226 0.325921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510032 0.000000 3 C 2.500279 1.315481 0.000000 4 C 3.523590 3.559550 3.909187 0.000000 5 C 2.587289 2.794557 3.555187 1.315459 0.000000 6 C 1.579892 2.587747 3.527536 2.501200 1.510076 7 H 1.084482 2.130052 3.247391 4.416983 3.310194 8 H 2.206268 1.076082 2.070096 3.850598 2.945024 9 H 3.019028 2.939440 3.836852 2.069795 1.076101 10 H 2.181062 3.300337 3.978128 2.623941 2.125508 11 H 2.188143 3.299977 4.412429 3.250163 2.129555 12 H 1.083093 2.124628 2.620102 3.957321 3.289128 13 H 3.483258 2.091386 1.073346 4.431293 4.190338 14 H 2.754105 2.091994 1.074762 4.113691 3.954965 15 H 3.735729 3.963443 4.122855 1.074823 2.092205 16 H 4.424837 4.193016 4.425889 1.073345 2.091173 6 7 8 9 10 6 C 0.000000 7 H 2.187894 0.000000 8 H 3.016094 2.479882 0.000000 9 H 2.205740 3.513264 2.683367 0.000000 10 H 1.083103 2.863400 3.931588 3.057044 0.000000 11 H 1.084449 2.285880 3.493159 2.475621 1.744485 12 H 2.181154 1.744544 3.057536 3.925601 2.268647 13 H 4.428481 4.141711 2.413376 4.292849 4.942898 14 H 3.741629 3.594353 3.040137 4.474283 3.903000 15 H 2.756003 4.708290 4.490290 3.040103 2.445758 16 H 3.483775 5.291103 4.308066 2.412591 3.691106 11 12 13 14 15 11 H 0.000000 12 H 2.873776 0.000000 13 H 5.283112 3.687658 0.000000 14 H 4.711099 2.439502 1.824697 0.000000 15 H 3.600147 3.878541 4.743463 4.043054 0.000000 16 H 4.143227 4.920920 4.722304 4.726905 1.824758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1413189 2.5259601 1.9294629 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6801819083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682134095 A.U. after 10 cycles Convg = 0.3086D-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=4652799. 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= 1.81D+01 2.16D+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= 4.45D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-05 9.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 3.62D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 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 -0.000022132 -0.000295486 -0.000164318 2 6 0.000208184 -0.000379239 -0.000109536 3 6 0.001258017 0.000637986 0.000222646 4 6 -0.001264051 0.000684824 0.000104786 5 6 -0.000176177 -0.000474554 -0.000119664 6 6 0.000000059 -0.000238441 -0.000004787 7 1 0.000001424 -0.000021125 -0.000028289 8 1 -0.000044044 -0.000069749 -0.000112071 9 1 0.000052691 -0.000095004 -0.000149069 10 1 -0.000009188 -0.000008915 0.000008321 11 1 0.000009697 -0.000024073 0.000010924 12 1 -0.000009434 -0.000038014 -0.000012014 13 1 0.000125329 0.000055413 0.000026512 14 1 0.000173459 0.000100193 0.000144318 15 1 -0.000180213 0.000121396 0.000173960 16 1 -0.000123622 0.000044787 0.000008282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264051 RMS 0.000322458 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 = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 10.75247 # 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 0.788259 1.129735 -0.234730 2 6 0 1.400109 -0.069616 0.448969 3 6 0 1.978898 -1.068343 -0.182030 4 6 0 -1.978916 -1.067592 -0.191978 5 6 0 -1.397152 -0.076269 0.447845 6 6 0 -0.791062 1.133859 -0.221954 7 1 0 1.146953 2.034812 0.243306 8 1 0 1.332678 -0.087892 1.522734 9 1 0 -1.321868 -0.109343 1.520765 10 1 0 -1.143998 1.184265 -1.244710 11 1 0 -1.137627 2.030106 0.280927 12 1 0 1.124981 1.156496 -1.263811 13 1 0 2.390975 -1.908422 0.343841 14 1 0 2.059278 -1.091141 -1.253500 15 1 0 -2.067538 -1.076755 -1.263090 16 1 0 -2.385444 -1.915108 0.326216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.500389 1.315528 0.000000 4 C 3.533741 3.581142 3.957827 0.000000 5 C 2.587736 2.797269 3.574726 1.315501 0.000000 6 C 1.579378 2.588381 3.538922 2.501656 1.510095 7 H 1.084594 2.129555 3.240774 4.425544 3.312246 8 H 2.206283 1.076035 2.070049 3.855736 2.933853 9 H 3.011596 2.925660 3.835916 2.069648 1.076066 10 H 2.180974 3.303520 3.994498 2.622249 2.125506 11 H 2.187603 3.298056 4.418987 3.244555 2.128857 12 H 1.083100 2.124302 2.617123 3.966052 3.287952 13 H 3.483366 2.091429 1.073350 4.482192 4.209217 14 H 2.754210 2.091990 1.074723 4.175452 3.983899 15 H 3.752559 3.996254 4.188365 1.074812 2.092293 16 H 4.433747 4.213231 4.474685 1.073347 2.091134 6 7 8 9 10 6 C 0.000000 7 H 2.187255 0.000000 8 H 3.007803 2.485419 0.000000 9 H 2.205533 3.510610 2.654633 0.000000 10 H 1.083113 2.861132 3.925691 3.058253 0.000000 11 H 1.084553 2.284894 3.482873 2.479594 1.744435 12 H 2.181100 1.744512 3.058835 3.917050 2.269229 13 H 4.438576 4.136036 2.413319 4.290343 4.958250 14 H 3.760207 3.583901 3.040055 4.482480 3.929189 15 H 2.756840 4.720596 4.505567 3.040026 2.442432 16 H 3.484070 5.299676 4.312168 2.412246 3.689866 11 12 13 14 15 11 H 0.000000 12 H 2.875552 0.000000 13 H 5.288383 3.685242 0.000000 14 H 4.724072 2.434109 1.824684 0.000000 15 H 3.591839 3.896098 4.811677 4.126852 0.000000 16 H 4.138093 4.928084 4.776456 4.788526 1.824773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1886447 2.4904508 1.9144502 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4539282900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682331399 A.U. after 10 cycles Convg = 0.3948D-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=4652799. 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 2.14D+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= 4.36D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.56D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-15 1.18D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.46 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 -0.000023231 -0.000280616 -0.000186397 2 6 0.000229974 -0.000327252 -0.000112597 3 6 0.001079885 0.000572521 0.000240262 4 6 -0.001085902 0.000641839 0.000077164 5 6 -0.000187136 -0.000464945 -0.000127257 6 6 -0.000008000 -0.000199842 0.000038447 7 1 0.000002199 -0.000021211 -0.000036419 8 1 -0.000027746 -0.000055714 -0.000093772 9 1 0.000038485 -0.000091795 -0.000149884 10 1 -0.000011021 0.000000200 0.000016605 11 1 0.000013370 -0.000025655 0.000018795 12 1 -0.000014843 -0.000040944 -0.000012577 13 1 0.000109512 0.000055473 0.000028462 14 1 0.000141873 0.000084070 0.000124674 15 1 -0.000149694 0.000114517 0.000171113 16 1 -0.000107726 0.000039356 0.000003381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085902 RMS 0.000286188 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 11.04309 # 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 0.787546 1.123719 -0.238997 2 6 0 1.402670 -0.071768 0.448574 3 6 0 2.002555 -1.060732 -0.178188 4 6 0 -2.003208 -1.059003 -0.192172 5 6 0 -1.398115 -0.081258 0.446994 6 6 0 -0.791233 1.129898 -0.220288 7 1 0 1.148702 2.031113 0.233032 8 1 0 1.322568 -0.094168 1.521339 9 1 0 -1.305953 -0.125575 1.518160 10 1 0 -1.148318 1.185763 -1.241343 11 1 0 -1.134468 2.024435 0.288122 12 1 0 1.120898 1.144905 -1.269320 13 1 0 2.418945 -1.897114 0.350185 14 1 0 2.097259 -1.078572 -1.248535 15 1 0 -2.110581 -1.056596 -1.261607 16 1 0 -2.411596 -1.906240 0.325020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510072 0.000000 3 C 2.500354 1.315577 0.000000 4 C 3.543272 3.603497 4.005788 0.000000 5 C 2.588371 2.800801 3.593714 1.315544 0.000000 6 C 1.578902 2.589321 3.550476 2.502191 1.510122 7 H 1.084716 2.129100 3.233833 4.434428 3.315745 8 H 2.206418 1.075985 2.070029 3.863653 2.925149 9 H 3.005174 2.912653 3.833842 2.069466 1.076037 10 H 2.180852 3.308284 4.013109 2.621178 2.125611 11 H 2.187071 3.294978 4.424547 3.239288 2.128073 12 H 1.083115 2.123875 2.613947 3.972089 3.285518 13 H 3.483393 2.091503 1.073356 4.533434 4.228079 14 H 2.754016 2.091959 1.074677 4.234397 4.010872 15 H 3.768109 4.029583 4.253434 1.074815 2.092417 16 H 4.442215 4.234286 4.522481 1.073349 2.091072 6 7 8 9 10 6 C 0.000000 7 H 2.186558 0.000000 8 H 2.999959 2.491343 0.000000 9 H 2.205300 3.511152 2.628710 0.000000 10 H 1.083137 2.857394 3.921214 3.059300 0.000000 11 H 1.084661 2.283844 3.470782 2.482931 1.744370 12 H 2.181041 1.744477 3.060025 3.908167 2.269756 13 H 4.448987 4.130159 2.413350 4.286885 4.976189 14 H 3.778627 3.572807 3.039968 4.488281 3.957403 15 H 2.757858 4.731894 4.523005 3.039956 2.440192 16 H 3.484404 5.309137 4.319579 2.411804 3.689153 11 12 13 14 15 11 H 0.000000 12 H 2.878519 0.000000 13 H 5.292367 3.682608 0.000000 14 H 4.736458 2.428490 1.824664 0.000000 15 H 3.584301 3.910131 4.880671 4.207918 0.000000 16 H 4.133114 4.932536 4.830615 4.846739 1.824799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2375717 2.4556837 1.8995003 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2282083664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682504581 A.U. after 10 cycles Convg = 0.5074D-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=4652799. 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= 1.77D+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= 4.27D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 3.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 1.16D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.56 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 -0.000027606 -0.000269452 -0.000233401 2 6 0.000244977 -0.000258220 -0.000109677 3 6 0.000912520 0.000497319 0.000269754 4 6 -0.000917803 0.000604971 0.000031626 5 6 -0.000184784 -0.000467452 -0.000131870 6 6 -0.000018874 -0.000148765 0.000100471 7 1 0.000001811 -0.000025734 -0.000052972 8 1 -0.000013975 -0.000037904 -0.000070744 9 1 0.000027660 -0.000092066 -0.000160060 10 1 -0.000012948 0.000012582 0.000034088 11 1 0.000021073 -0.000032701 0.000028709 12 1 -0.000024740 -0.000048535 -0.000009951 13 1 0.000093476 0.000057927 0.000031625 14 1 0.000113459 0.000064940 0.000100624 15 1 -0.000122435 0.000110836 0.000176506 16 1 -0.000091811 0.000032254 -0.000004729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917803 RMS 0.000253781 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 11.33353 # 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 0.786479 1.116979 -0.245277 2 6 0 1.406087 -0.072791 0.448236 3 6 0 2.024972 -1.053578 -0.172974 4 6 0 -2.026703 -1.050181 -0.193723 5 6 0 -1.398800 -0.087159 0.445866 6 6 0 -0.791687 1.126669 -0.216416 7 1 0 1.151969 2.028045 0.216580 8 1 0 1.316053 -0.096511 1.520134 9 1 0 -1.289518 -0.145013 1.514757 10 1 0 -1.155435 1.192069 -1.234609 11 1 0 -1.129355 2.017971 0.301587 12 1 0 1.113640 1.128788 -1.277778 13 1 0 2.446731 -1.884969 0.359028 14 1 0 2.131059 -1.069111 -1.242233 15 1 0 -2.153025 -1.034109 -1.260992 16 1 0 -2.436257 -1.898300 0.321106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510109 0.000000 3 C 2.500082 1.315623 0.000000 4 C 3.551511 3.626493 4.051730 0.000000 5 C 2.589029 2.804925 3.610976 1.315578 0.000000 6 C 1.578459 2.590498 3.562153 2.502889 1.510160 7 H 1.084867 2.128791 3.226498 4.443847 3.321608 8 H 2.206736 1.075934 2.070063 3.875669 2.919686 9 H 3.000018 2.899822 3.828808 2.069220 1.076019 10 H 2.180698 3.315605 4.035466 2.621113 2.125946 11 H 2.186610 3.289568 4.428250 3.234829 2.127202 12 H 1.083158 2.123309 2.610333 3.973013 3.280523 13 H 3.483290 2.091622 1.073367 4.584105 4.245912 14 H 2.753326 2.091871 1.074621 4.287974 4.034082 15 H 3.781473 4.063604 4.317386 1.074839 2.092590 16 H 4.449576 4.255850 4.567301 1.073354 2.090960 6 7 8 9 10 6 C 0.000000 7 H 2.185809 0.000000 8 H 2.992380 2.497982 0.000000 9 H 2.204987 3.516860 2.606028 0.000000 10 H 1.083193 2.851126 3.918839 3.060192 0.000000 11 H 1.084788 2.282929 3.454839 2.485143 1.744331 12 H 2.181001 1.744487 3.061150 3.898203 2.270368 13 H 4.459646 4.124121 2.413541 4.280503 4.998343 14 H 3.796867 3.560776 3.039878 4.489465 3.989240 15 H 2.759229 4.741623 4.544035 3.039888 2.439621 16 H 3.484821 5.320007 4.331737 2.411188 3.689327 11 12 13 14 15 11 H 0.000000 12 H 2.883759 0.000000 13 H 5.293829 3.679537 0.000000 14 H 4.748026 2.422223 1.824640 0.000000 15 H 3.578372 3.917845 4.950372 4.284268 0.000000 16 H 4.128626 4.931679 4.883153 4.898159 1.824850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2866918 2.4226706 1.8851112 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0106522414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682659007 A.U. after 10 cycles Convg = 0.5696D-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=4652799. 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= 1.75D+01 2.10D+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= 4.18D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 9.34D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 3.41D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-15 1.14D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.65 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 -0.000036989 -0.000262124 -0.000326394 2 6 0.000255317 -0.000154153 -0.000097350 3 6 0.000764660 0.000403034 0.000319731 4 6 -0.000769314 0.000575452 -0.000046198 5 6 -0.000164678 -0.000485720 -0.000132527 6 6 -0.000035858 -0.000072433 0.000195608 7 1 -0.000004417 -0.000044958 -0.000087927 8 1 -0.000002194 -0.000012109 -0.000041417 9 1 0.000020739 -0.000097020 -0.000185566 10 1 -0.000011690 0.000030132 0.000076094 11 1 0.000039426 -0.000056239 0.000038218 12 1 -0.000045633 -0.000064484 0.000006741 13 1 0.000077353 0.000065696 0.000035823 14 1 0.000088572 0.000039627 0.000070410 15 1 -0.000099299 0.000111562 0.000194354 16 1 -0.000075996 0.000023738 -0.000019600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769314 RMS 0.000230168 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 = 0.28983 NET REACTION COORDINATE UP TO THIS POINT = 11.62336 # 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 0.784803 1.109449 -0.254590 2 6 0 1.410453 -0.071821 0.448097 3 6 0 2.044344 -1.047636 -0.165846 4 6 0 -2.047847 -1.041508 -0.197468 5 6 0 -1.398681 -0.094236 0.444402 6 6 0 -0.792506 1.124879 -0.209099 7 1 0 1.157455 2.026149 0.190593 8 1 0 1.314907 -0.092077 1.519561 9 1 0 -1.272089 -0.168736 1.510340 10 1 0 -1.166726 1.205945 -1.222496 11 1 0 -1.121149 2.010471 0.324631 12 1 0 1.101412 1.105902 -1.290549 13 1 0 2.472715 -1.872196 0.371518 14 1 0 2.157029 -1.065446 -1.234342 15 1 0 -2.193181 -1.008998 -1.261981 16 1 0 -2.457114 -1.892487 0.312880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510167 0.000000 3 C 2.499466 1.315660 0.000000 4 C 3.557216 3.649230 4.092318 0.000000 5 C 2.589411 2.809225 3.624334 1.315576 0.000000 6 C 1.578041 2.591723 3.573432 2.503847 1.510216 7 H 1.085079 2.128801 3.218971 4.453658 3.330807 8 H 2.207326 1.075906 2.070210 3.893292 2.918823 9 H 2.996588 2.886829 3.818480 2.068850 1.076011 10 H 2.180509 3.326472 4.062771 2.622613 2.126693 11 H 2.186320 3.280273 4.428650 3.232017 2.126302 12 H 1.083265 2.122599 2.606108 3.965353 3.271215 13 H 3.482996 2.091797 1.073388 4.631335 4.260770 14 H 2.751924 2.091714 1.074569 4.330896 4.050247 15 H 3.790916 4.097419 4.377171 1.074880 2.092789 16 H 4.454624 4.276819 4.605006 1.073369 2.090763 6 7 8 9 10 6 C 0.000000 7 H 2.185037 0.000000 8 H 2.985036 2.505560 0.000000 9 H 2.204520 3.530146 2.588148 0.000000 10 H 1.083321 2.841016 3.919470 3.060922 0.000000 11 H 1.084964 2.282597 3.432629 2.485484 1.744403 12 H 2.181013 1.744642 3.062262 3.886281 2.271363 13 H 4.470039 4.118220 2.413989 4.268752 5.026068 14 H 3.814237 3.547893 3.039835 4.482880 4.025755 15 H 2.761138 4.748562 4.569946 3.039772 2.441545 16 H 3.485381 5.332520 4.350368 2.410293 3.690903 11 12 13 14 15 11 H 0.000000 12 H 2.892547 0.000000 13 H 5.290857 3.675868 0.000000 14 H 4.757953 2.415003 1.824634 0.000000 15 H 3.575442 3.915094 5.018368 4.350664 0.000000 16 H 4.125291 4.921832 4.930219 4.936417 1.824939 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3322185 2.3937750 1.8724439 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8188904218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682807486 A.U. after 10 cycles Convg = 0.3152D-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=4652799. 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 2.08D+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= 4.10D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 9.25D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 5.72D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-10 3.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 1.10D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.73 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 -0.000054041 -0.000254177 -0.000493000 2 6 0.000265388 0.000004721 -0.000069479 3 6 0.000651521 0.000283874 0.000395762 4 6 -0.000664807 0.000546486 -0.000173921 5 6 -0.000115355 -0.000512978 -0.000125741 6 6 -0.000063089 0.000047459 0.000338212 7 1 -0.000027024 -0.000099574 -0.000156468 8 1 0.000009586 0.000026403 -0.000017674 9 1 0.000020711 -0.000106194 -0.000225150 10 1 0.000000854 0.000052846 0.000169704 11 1 0.000080055 -0.000117258 0.000038130 12 1 -0.000088515 -0.000092637 0.000061613 13 1 0.000062350 0.000081616 0.000039056 14 1 0.000066521 0.000005562 0.000046121 15 1 -0.000084484 0.000116407 0.000219635 16 1 -0.000059668 0.000017444 -0.000046800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664807 RMS 0.000228080 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 = 0.28878 NET REACTION COORDINATE UP TO THIS POINT = 11.91214 # 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 0.782375 1.101506 -0.266755 2 6 0 1.415502 -0.068444 0.448222 3 6 0 2.058774 -1.043592 -0.157066 4 6 0 -2.064764 -1.033664 -0.203530 5 6 0 -1.397483 -0.102116 0.442645 6 6 0 -0.793535 1.124866 -0.198230 7 1 0 1.164718 2.025525 0.155093 8 1 0 1.319838 -0.079679 1.519845 9 1 0 -1.254335 -0.195671 1.504949 10 1 0 -1.181773 1.227561 -1.204565 11 1 0 -1.109518 2.002029 0.357054 12 1 0 1.083939 1.076590 -1.307068 13 1 0 2.494677 -1.859594 0.387304 14 1 0 2.172179 -1.069114 -1.225322 15 1 0 -2.228101 -0.982677 -1.264723 16 1 0 -2.471974 -1.889655 0.300098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510240 0.000000 3 C 2.498534 1.315707 0.000000 4 C 3.559376 3.669971 4.123813 0.000000 5 C 2.589157 2.813192 3.632044 1.315518 0.000000 6 C 1.577573 2.592631 3.583235 2.505056 1.510284 7 H 1.085335 2.129207 3.211893 4.462825 3.342816 8 H 2.208168 1.075943 2.070552 3.916075 2.923132 9 H 2.994961 2.874176 3.802362 2.068316 1.075981 10 H 2.180196 3.340235 4.093475 2.625811 2.127879 11 H 2.186170 3.266634 4.424726 3.231437 2.125483 12 H 1.083426 2.121810 2.601534 3.947822 3.257038 13 H 3.482511 2.092020 1.073410 4.671161 4.270913 14 H 2.749909 2.091566 1.074561 4.358556 4.057054 15 H 3.795092 4.128661 4.428082 1.074900 2.092945 16 H 4.456361 4.295489 4.631685 1.073397 2.090489 6 7 8 9 10 6 C 0.000000 7 H 2.184212 0.000000 8 H 2.978097 2.513662 0.000000 9 H 2.203854 3.550724 2.576828 0.000000 10 H 1.083506 2.826913 3.922926 3.061425 0.000000 11 H 1.085173 2.283307 3.404022 2.483651 1.744613 12 H 2.181000 1.744969 3.063339 3.872158 2.273048 13 H 4.479084 4.113011 2.414744 4.251218 5.057752 14 H 3.829351 3.535154 3.039968 4.467469 4.064990 15 H 2.763535 4.751461 4.599684 3.039520 2.446134 16 H 3.486090 5.345577 4.375115 2.409127 3.694003 11 12 13 14 15 11 H 0.000000 12 H 2.904650 0.000000 13 H 5.282354 3.671819 0.000000 14 H 4.765015 2.407279 1.824671 0.000000 15 H 3.576292 3.900254 5.079646 4.401305 0.000000 16 H 4.123680 4.901643 4.967507 4.956647 1.825034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3695251 2.3715588 1.8628243 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6746985524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682972987 A.U. after 10 cycles Convg = 0.8610D-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=4652799. 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= 1.72D+01 2.07D+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= 4.04D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-05 9.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 5.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 3.15D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 1.05D-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 -0.000085536 -0.000255834 -0.000724964 2 6 0.000293233 0.000194003 -0.000031773 3 6 0.000572211 0.000170660 0.000494291 4 6 -0.000624286 0.000513782 -0.000341523 5 6 -0.000035213 -0.000539431 -0.000116219 6 6 -0.000094559 0.000193509 0.000529271 7 1 -0.000064017 -0.000183008 -0.000250828 8 1 0.000027298 0.000073022 -0.000028300 9 1 0.000031410 -0.000118486 -0.000252702 10 1 0.000022212 0.000077739 0.000302171 11 1 0.000138404 -0.000207731 0.000029818 12 1 -0.000149560 -0.000129933 0.000148562 13 1 0.000052977 0.000100585 0.000041830 14 1 0.000042138 -0.000031289 0.000060029 15 1 -0.000084142 0.000123902 0.000224984 16 1 -0.000042569 0.000018509 -0.000084647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724964 RMS 0.000259746 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 = 0.28898 NET REACTION COORDINATE UP TO THIS POINT = 12.20112 # 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 0.779261 1.093548 -0.280408 2 6 0 1.420826 -0.063232 0.448474 3 6 0 2.068646 -1.041203 -0.147506 4 6 0 -2.077558 -1.026815 -0.211078 5 6 0 -1.395505 -0.110113 0.440718 6 6 0 -0.794449 1.126084 -0.185124 7 1 0 1.172285 2.025462 0.113904 8 1 0 1.329240 -0.061413 1.520598 9 1 0 -1.237220 -0.223519 1.498871 10 1 0 -1.198422 1.253747 -1.182528 11 1 0 -1.095247 1.992852 0.394681 12 1 0 1.062871 1.043712 -1.325000 13 1 0 2.512441 -1.847632 0.404719 14 1 0 2.178171 -1.078473 -1.215852 15 1 0 -2.257189 -0.956801 -1.268536 16 1 0 -2.481486 -1.889182 0.284307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510303 0.000000 3 C 2.497467 1.315785 0.000000 4 C 3.558393 3.688115 4.146716 0.000000 5 C 2.588132 2.816732 3.635007 1.315438 0.000000 6 C 1.576928 2.592945 3.591081 2.506395 1.510340 7 H 1.085548 2.129871 3.205656 4.470289 3.355746 8 H 2.209080 1.076031 2.071058 3.941697 2.931339 9 H 2.994445 2.862558 3.782581 2.067699 1.075920 10 H 2.179613 3.354857 4.124537 2.630124 2.129291 11 H 2.185927 3.249770 4.416977 3.232687 2.124791 12 H 1.083555 2.121006 2.597104 3.923034 3.239241 13 H 3.481932 2.092276 1.073421 4.703300 4.276951 14 H 2.747668 2.091474 1.074592 4.373039 4.056243 15 H 3.794780 4.156247 4.469528 1.074889 2.093067 16 H 4.455116 4.311507 4.648574 1.073426 2.090194 6 7 8 9 10 6 C 0.000000 7 H 2.183195 0.000000 8 H 2.971480 2.521600 0.000000 9 H 2.203024 3.575160 2.571667 0.000000 10 H 1.083654 2.810077 3.927545 3.061653 0.000000 11 H 1.085330 2.285083 3.371325 2.480260 1.744852 12 H 2.180766 1.745351 3.064259 3.856235 2.275492 13 H 4.486248 4.108703 2.415725 4.230233 5.090030 14 H 3.841737 3.523417 3.040272 4.445848 4.103869 15 H 2.766188 4.750403 4.630709 3.039174 2.452530 16 H 3.486874 5.357567 4.403498 2.407862 3.698088 11 12 13 14 15 11 H 0.000000 12 H 2.918158 0.000000 13 H 5.269234 3.667840 0.000000 14 H 4.768870 2.399891 1.824717 0.000000 15 H 3.580063 3.876602 5.132517 4.437342 0.000000 16 H 4.123594 4.873829 4.995552 4.961868 1.825093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3986429 2.3555657 1.8561952 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5805279485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683178151 A.U. after 10 cycles Convg = 0.9206D-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=4652799. 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 2.06D+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= 4.00D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 3.07D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 9.86D-09. Inverted reduced A of dimension 312 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 -0.000139566 -0.000299050 -0.000970401 2 6 0.000353142 0.000365652 -0.000005673 3 6 0.000507242 0.000100388 0.000613309 4 6 -0.000624635 0.000503134 -0.000512734 5 6 0.000048035 -0.000583240 -0.000119613 6 6 -0.000112661 0.000309435 0.000757130 7 1 -0.000091628 -0.000246327 -0.000336242 8 1 0.000052536 0.000117391 -0.000063827 9 1 0.000048406 -0.000136471 -0.000255885 10 1 0.000032401 0.000104615 0.000408269 11 1 0.000188170 -0.000277711 0.000037439 12 1 -0.000204658 -0.000169045 0.000209827 13 1 0.000051830 0.000115404 0.000050503 14 1 0.000013715 -0.000063068 0.000105138 15 1 -0.000094419 0.000136302 0.000204457 16 1 -0.000027911 0.000022589 -0.000121698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970401 RMS 0.000313339 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 = 0.28997 NET REACTION COORDINATE UP TO THIS POINT = 12.49108 # 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 0.775584 1.085631 -0.294559 2 6 0 1.426256 -0.056902 0.448682 3 6 0 2.075540 -1.039818 -0.137690 4 6 0 -2.087572 -1.020630 -0.219373 5 6 0 -1.393148 -0.117913 0.438705 6 6 0 -0.795061 1.127844 -0.170912 7 1 0 1.179170 2.025259 0.070092 8 1 0 1.341307 -0.039707 1.521311 9 1 0 -1.221020 -0.251137 1.492309 10 1 0 -1.215155 1.281777 -1.157999 11 1 0 -1.079131 1.982988 0.434222 12 1 0 1.039679 1.009343 -1.342744 13 1 0 2.527347 -1.836136 0.422653 14 1 0 2.178376 -1.091212 -1.206145 15 1 0 -2.281982 -0.931741 -1.272774 16 1 0 -2.487642 -1.889989 0.266884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510352 0.000000 3 C 2.496403 1.315875 0.000000 4 C 3.555229 3.704329 4.163958 0.000000 5 C 2.586425 2.820082 3.635098 1.315367 0.000000 6 C 1.576070 2.592637 3.597251 2.507763 1.510381 7 H 1.085704 2.130675 3.200211 4.475805 3.368365 8 H 2.209934 1.076125 2.071619 3.968551 2.942005 9 H 2.994374 2.852184 3.761146 2.067097 1.075853 10 H 2.178772 3.369056 4.154457 2.634997 2.130793 11 H 2.185484 3.230840 4.406404 3.235098 2.124244 12 H 1.083631 2.120265 2.593111 3.893899 3.219148 13 H 3.481349 2.092547 1.073423 4.730193 4.280518 14 H 2.745443 2.091395 1.074622 4.379156 4.050756 15 H 3.791491 4.180883 4.504231 1.074872 2.093204 16 H 4.451762 4.325721 4.659303 1.073447 2.089903 6 7 8 9 10 6 C 0.000000 7 H 2.181977 0.000000 8 H 2.964938 2.529112 0.000000 9 H 2.202121 3.600776 2.571198 0.000000 10 H 1.083751 2.791732 3.931987 3.061698 0.000000 11 H 1.085428 2.287860 3.336402 2.476085 1.745098 12 H 2.180253 1.745751 3.065011 3.838893 2.278734 13 H 4.491758 4.105150 2.416796 4.207926 5.121149 14 H 3.851914 3.512774 3.040619 4.420777 4.141189 15 H 2.768921 4.746231 4.661637 3.038840 2.459869 16 H 3.487666 5.367812 4.433732 2.406624 3.702650 11 12 13 14 15 11 H 0.000000 12 H 2.931714 0.000000 13 H 5.252859 3.664224 0.000000 14 H 4.769996 2.393245 1.824740 0.000000 15 H 3.585572 3.847874 5.179001 4.463705 0.000000 16 H 4.124543 4.841387 5.017697 4.957780 1.825126 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4225570 2.3436517 1.8516430 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5231562687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683434460 A.U. after 10 cycles Convg = 0.7757D-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=4652799. 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= 1.70D+01 2.05D+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= 3.97D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-10 3.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 9.52D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.88 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 -0.000213911 -0.000383169 -0.001200482 2 6 0.000432820 0.000518119 0.000001706 3 6 0.000454072 0.000063260 0.000745073 4 6 -0.000640234 0.000526965 -0.000672488 5 6 0.000116130 -0.000649078 -0.000136320 6 6 -0.000111488 0.000381647 0.001000894 7 1 -0.000105972 -0.000280264 -0.000402670 8 1 0.000080122 0.000157969 -0.000096840 9 1 0.000064918 -0.000159192 -0.000251863 10 1 0.000030133 0.000131395 0.000475919 11 1 0.000223583 -0.000317534 0.000062178 12 1 -0.000246853 -0.000206128 0.000234230 13 1 0.000055806 0.000127802 0.000064943 14 1 -0.000014097 -0.000090721 0.000150406 15 1 -0.000107208 0.000153929 0.000179294 16 1 -0.000017824 0.000025001 -0.000153980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200482 RMS 0.000373550 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 12.78152 # 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 0.771432 1.077700 -0.308765 2 6 0 1.431778 -0.049873 0.448737 3 6 0 2.080653 -1.038970 -0.127804 4 6 0 -2.095905 -1.014775 -0.228038 5 6 0 -1.390653 -0.125474 0.436642 6 6 0 -0.795315 1.129720 -0.156163 7 1 0 1.184964 2.024543 0.025165 8 1 0 1.355037 -0.015929 1.521680 9 1 0 -1.205659 -0.278284 1.485334 10 1 0 -1.231321 1.310242 -1.131858 11 1 0 -1.061644 1.972422 0.474097 12 1 0 1.015148 0.974436 -1.359624 13 1 0 2.540559 -1.824813 0.440678 14 1 0 2.175082 -1.105937 -1.196192 15 1 0 -2.303945 -0.907276 -1.277081 16 1 0 -2.491923 -1.891358 0.248505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510393 0.000000 3 C 2.495416 1.315961 0.000000 4 C 3.550576 3.719356 4.177831 0.000000 5 C 2.584158 2.823470 3.633599 1.315308 0.000000 6 C 1.575021 2.591773 3.602113 2.509095 1.510416 7 H 1.085831 2.131556 3.195430 4.479471 3.380191 8 H 2.210689 1.076219 2.072180 3.996024 2.954339 9 H 2.994390 2.843022 3.739078 2.066544 1.075792 10 H 2.177746 3.382350 4.182834 2.640095 2.132337 11 H 2.184850 3.210526 4.393723 3.238215 2.123869 12 H 1.083682 2.119661 2.589689 3.862136 3.197539 13 H 3.480813 2.092814 1.073421 4.753961 4.282779 14 H 2.743361 2.091307 1.074642 4.380293 4.042515 15 H 3.786253 4.203477 4.534632 1.074861 2.093361 16 H 4.446948 4.338962 4.666544 1.073462 2.089626 6 7 8 9 10 6 C 0.000000 7 H 2.180617 0.000000 8 H 2.958323 2.536140 0.000000 9 H 2.201220 3.626318 2.574357 0.000000 10 H 1.083822 2.772608 3.935637 3.061661 0.000000 11 H 1.085498 2.291616 3.300199 2.471642 1.745384 12 H 2.179497 1.746197 3.065658 3.820350 2.282819 13 H 4.495947 4.102174 2.417869 4.185356 5.150584 14 H 3.860451 3.503135 3.040957 4.393746 4.176798 15 H 2.771602 4.739609 4.692090 3.038553 2.467590 16 H 3.488430 5.376212 4.465121 2.405458 3.707393 11 12 13 14 15 11 H 0.000000 12 H 2.944754 0.000000 13 H 5.234117 3.661115 0.000000 14 H 4.768916 2.387490 1.824747 0.000000 15 H 3.592019 3.816285 5.221282 4.484161 0.000000 16 H 4.126183 4.806079 5.036590 4.948230 1.825148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4437326 2.3341540 1.8484207 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4903631989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.683743978 A.U. after 10 cycles Convg = 0.5327D-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=4652799. 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= 1.70D+01 2.04D+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= 3.95D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.53D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-05 8.86D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 9.30D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.91 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 -0.000301389 -0.000489073 -0.001405171 2 6 0.000519293 0.000660450 -0.000006037 3 6 0.000414364 0.000043330 0.000877015 4 6 -0.000663326 0.000575554 -0.000818383 5 6 0.000167909 -0.000723210 -0.000158652 6 6 -0.000093597 0.000419248 0.001239680 7 1 -0.000114727 -0.000298612 -0.000454790 8 1 0.000106898 0.000195538 -0.000122740 9 1 0.000078698 -0.000183031 -0.000250058 10 1 0.000023352 0.000154771 0.000521385 11 1 0.000250515 -0.000340659 0.000092475 12 1 -0.000280078 -0.000239523 0.000239675 13 1 0.000061937 0.000140239 0.000081039 14 1 -0.000038920 -0.000115728 0.000188151 15 1 -0.000119211 0.000174233 0.000159152 16 1 -0.000011718 0.000026472 -0.000182743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405171 RMS 0.000433721 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 13.07211 # 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 0.766858 1.069700 -0.322845 2 6 0 1.437418 -0.042353 0.448576 3 6 0 2.084694 -1.038395 -0.117896 4 6 0 -2.103234 -1.009018 -0.236901 5 6 0 -1.388141 -0.132828 0.434548 6 6 0 -0.795203 1.131476 -0.141140 7 1 0 1.189504 2.023135 -0.020172 8 1 0 1.369944 0.009263 1.521530 9 1 0 -1.191007 -0.305000 1.477961 10 1 0 -1.246667 1.338445 -1.104544 11 1 0 -1.043056 1.961137 0.513587 12 1 0 0.989678 0.939415 -1.375380 13 1 0 2.552807 -1.813435 0.458659 14 1 0 2.169573 -1.121943 -1.185930 15 1 0 -2.324038 -0.883112 -1.281274 16 1 0 -2.495208 -1.892885 0.229452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510431 0.000000 3 C 2.494546 1.316038 0.000000 4 C 3.544839 3.733703 4.189721 0.000000 5 C 2.581422 2.827042 3.631229 1.315261 0.000000 6 C 1.573807 2.590412 3.605924 2.510345 1.510449 7 H 1.085947 2.132469 3.191220 4.481412 3.391047 8 H 2.211324 1.076312 2.072721 4.023921 2.967954 9 H 2.994317 2.835002 3.716832 2.066048 1.075740 10 H 2.176594 3.394568 4.209609 2.645202 2.133885 11 H 2.184048 3.189192 4.379358 3.241764 2.123681 12 H 1.083722 2.119234 2.586901 3.828659 3.174834 13 H 3.480349 2.093066 1.073420 4.775941 4.284401 14 H 2.741500 2.091214 1.074655 4.378389 4.032571 15 H 3.779643 4.224666 4.562288 1.074858 2.093531 16 H 4.441060 4.351784 4.671862 1.073475 2.089368 6 7 8 9 10 6 C 0.000000 7 H 2.179163 0.000000 8 H 2.951558 2.542653 0.000000 9 H 2.200366 3.651226 2.580529 0.000000 10 H 1.083884 2.753106 3.938228 3.061592 0.000000 11 H 1.085557 2.296316 3.263178 2.467242 1.745724 12 H 2.178540 1.746702 3.066247 3.800725 2.287753 13 H 4.499048 4.099651 2.418902 4.162992 5.178219 14 H 3.867736 3.494430 3.041278 4.365457 4.210799 15 H 2.774132 4.730923 4.722027 3.038313 2.475334 16 H 3.489142 5.382808 4.497447 2.404390 3.712128 11 12 13 14 15 11 H 0.000000 12 H 2.957045 0.000000 13 H 5.213506 3.658586 0.000000 14 H 4.765997 2.382696 1.824747 0.000000 15 H 3.598916 3.783011 5.260844 4.500963 0.000000 16 H 4.128312 4.768840 5.053841 4.935366 1.825166 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4637164 2.3260756 1.8460676 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4744761304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684104012 A.U. after 10 cycles Convg = 0.5907D-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=4652799. 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= 1.69D+01 2.04D+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= 3.94D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-05 8.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-10 2.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 9.07D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 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 -0.000395153 -0.000601788 -0.001578063 2 6 0.000606376 0.000793854 -0.000025963 3 6 0.000386876 0.000033938 0.001000383 4 6 -0.000691633 0.000638967 -0.000948270 5 6 0.000205216 -0.000795252 -0.000181375 6 6 -0.000062716 0.000428825 0.001458783 7 1 -0.000122647 -0.000310307 -0.000495767 8 1 0.000131885 0.000229919 -0.000144753 9 1 0.000089324 -0.000205399 -0.000251692 10 1 0.000016717 0.000172789 0.000554665 11 1 0.000272521 -0.000355889 0.000120923 12 1 -0.000306972 -0.000268116 0.000238463 13 1 0.000068778 0.000153233 0.000096104 14 1 -0.000060425 -0.000138169 0.000220361 15 1 -0.000129458 0.000194970 0.000145023 16 1 -0.000008690 0.000028424 -0.000208822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578063 RMS 0.000490219 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 Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 13.36275 # OF POINTS ALONG THE PATH = 46 # 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 0.761899 1.061592 -0.336713 2 6 0 1.443204 -0.034449 0.448153 3 6 0 2.088077 -1.037944 -0.107971 4 6 0 -2.109966 -1.003212 -0.245879 5 6 0 -1.385678 -0.140017 0.432439 6 6 0 -0.794736 1.132976 -0.125979 7 1 0 1.192729 2.020953 -0.065537 8 1 0 1.385786 0.035538 1.520747 9 1 0 -1.176964 -0.331375 1.470194 10 1 0 -1.261097 1.366001 -1.076315 11 1 0 -1.023547 1.949129 0.552325 12 1 0 0.963515 0.904501 -1.389902 13 1 0 2.564537 -1.801845 0.476555 14 1 0 2.162574 -1.138864 -1.175288 15 1 0 -2.342850 -0.859014 -1.285253 16 1 0 -2.498021 -1.894337 0.209846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510463 0.000000 3 C 2.493816 1.316106 0.000000 4 C 3.538260 3.747693 4.200451 0.000000 5 C 2.578284 2.830895 3.628400 1.315225 0.000000 6 C 1.572455 2.588607 3.608853 2.511475 1.510481 7 H 1.086058 2.133376 3.187521 4.481729 3.400875 8 H 2.211826 1.076407 2.073234 4.052191 2.982657 9 H 2.994071 2.828076 3.694636 2.065615 1.075692 10 H 2.175360 3.405658 4.234808 2.650165 2.135403 11 H 2.183100 3.167064 4.363576 3.245575 2.123686 12 H 1.083759 2.119003 2.584777 3.794001 3.151293 13 H 3.479969 2.093295 1.073421 4.796948 4.285770 14 H 2.739910 2.091121 1.074663 4.374564 4.021514 15 H 3.771992 4.244856 4.588150 1.074860 2.093705 16 H 4.434334 4.364542 4.676185 1.073487 2.089137 6 7 8 9 10 6 C 0.000000 7 H 2.177653 0.000000 8 H 2.944613 2.548615 0.000000 9 H 2.199588 3.675236 2.589376 0.000000 10 H 1.083942 2.733477 3.939650 3.061514 0.000000 11 H 1.085614 2.301910 3.225609 2.463071 1.746121 12 H 2.177417 1.747268 3.066803 3.780104 2.293516 13 H 4.501215 4.097500 2.419870 4.141067 5.204050 14 H 3.874014 3.486630 3.041583 4.336258 4.243309 15 H 2.776436 4.720406 4.751482 3.038121 2.482848 16 H 3.489782 5.387668 4.530655 2.403439 3.716717 11 12 13 14 15 11 H 0.000000 12 H 2.968485 0.000000 13 H 5.191329 3.656671 0.000000 14 H 4.761483 2.378895 1.824748 0.000000 15 H 3.605956 3.748731 5.298618 4.515446 0.000000 16 H 4.130811 4.730213 5.070423 4.920415 1.825182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4834671 2.3188227 1.8443007 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4707926099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684509371 A.U. after 10 cycles Convg = 0.7610D-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=4652799. 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= 1.69D+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= 3.93D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-10 2.96D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 8.82D-09. Inverted reduced A of dimension 312 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 -0.000489277 -0.000711776 -0.001714759 2 6 0.000690774 0.000916216 -0.000056166 3 6 0.000369688 0.000032319 0.001109941 4 6 -0.000723731 0.000710600 -0.001059641 5 6 0.000229481 -0.000860058 -0.000201718 6 6 -0.000022585 0.000414206 0.001648842 7 1 -0.000131449 -0.000318964 -0.000526421 8 1 0.000154689 0.000260507 -0.000165401 9 1 0.000096772 -0.000224843 -0.000255727 10 1 0.000012097 0.000184477 0.000579488 11 1 0.000290541 -0.000366789 0.000144022 12 1 -0.000328146 -0.000290956 0.000235979 13 1 0.000075606 0.000166473 0.000108804 14 1 -0.000078688 -0.000157705 0.000249138 15 1 -0.000137603 0.000214695 0.000135871 16 1 -0.000008170 0.000031599 -0.000232252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714759 RMS 0.000540572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 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: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29066 NET REACTION COORDINATE UP TO THIS POINT = 13.65341 # OF POINTS ALONG THE PATH = 47 # 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 0.756591 1.053360 -0.350318 2 6 0 1.449164 -0.026224 0.447437 3 6 0 2.091059 -1.037525 -0.098023 4 6 0 -2.116363 -0.997259 -0.254925 5 6 0 -1.383303 -0.147082 0.430327 6 6 0 -0.793930 1.134129 -0.110765 7 1 0 1.194621 2.017966 -0.110678 8 1 0 1.402440 0.062719 1.519245 9 1 0 -1.163464 -0.357495 1.462033 10 1 0 -1.274580 1.392665 -1.047348 11 1 0 -1.003266 1.936406 0.590099 12 1 0 0.936844 0.869839 -1.403144 13 1 0 2.576030 -1.789940 0.494354 14 1 0 2.154519 -1.156497 -1.164199 15 1 0 -2.360756 -0.834804 -1.288957 16 1 0 -2.500704 -1.895564 0.189740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510487 0.000000 3 C 2.493243 1.316163 0.000000 4 C 3.531007 3.761543 4.210539 0.000000 5 C 2.574805 2.835096 3.625360 1.315199 0.000000 6 C 1.570995 2.586402 3.611011 2.512454 1.510511 7 H 1.086169 2.134244 3.184304 4.480514 3.409665 8 H 2.212184 1.076506 2.073713 4.080834 2.998354 9 H 2.993617 2.822228 3.672619 2.065251 1.075648 10 H 2.174083 3.415613 4.258471 2.654858 2.136860 11 H 2.182029 3.144309 4.346565 3.249530 2.123883 12 H 1.083795 2.118973 2.583330 3.758528 3.127112 13 H 3.479683 2.093496 1.073423 4.817501 4.287121 14 H 2.738626 2.091032 1.074669 4.369504 4.009690 15 H 3.763517 4.264312 4.612816 1.074868 2.093875 16 H 4.426939 4.377476 4.680099 1.073497 2.088936 6 7 8 9 10 6 C 0.000000 7 H 2.176121 0.000000 8 H 2.937497 2.553983 0.000000 9 H 2.198906 3.698216 2.600714 0.000000 10 H 1.083999 2.713910 3.939873 3.061438 0.000000 11 H 1.085671 2.308343 3.187701 2.459251 1.746567 12 H 2.176159 1.747888 3.067340 3.758574 2.300073 13 H 4.502553 4.095670 2.420756 4.119723 5.228100 14 H 3.879438 3.479731 3.041871 4.306333 4.274413 15 H 2.778449 4.708221 4.780501 3.037973 2.489934 16 H 3.490332 5.390863 4.564755 2.402623 3.721051 11 12 13 14 15 11 H 0.000000 12 H 2.979028 0.000000 13 H 5.167803 3.655388 0.000000 14 H 4.755546 2.376103 1.824752 0.000000 15 H 3.612926 3.713894 5.335198 4.528438 0.000000 16 H 4.133594 4.690572 5.086962 4.904128 1.825196 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5036122 2.3120194 1.8429321 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4761531695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684953347 A.U. after 10 cycles Convg = 0.8701D-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=4652799. 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= 1.69D+01 2.01D+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= 3.92D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.95D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.30D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-10 2.94D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.89D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 8.56D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.97 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 -0.000578384 -0.000812560 -0.001812619 2 6 0.000770309 0.001024791 -0.000094689 3 6 0.000360940 0.000036837 0.001202378 4 6 -0.000758395 0.000785739 -0.001150196 5 6 0.000241730 -0.000915408 -0.000218239 6 6 0.000023068 0.000378431 0.001803807 7 1 -0.000141373 -0.000325681 -0.000546692 8 1 0.000175036 0.000286610 -0.000186026 9 1 0.000101082 -0.000240577 -0.000261064 10 1 0.000010027 0.000189478 0.000596849 11 1 0.000304399 -0.000374499 0.000160284 12 1 -0.000343321 -0.000307341 0.000234158 13 1 0.000081965 0.000179435 0.000118428 14 1 -0.000093775 -0.000173935 0.000275660 15 1 -0.000143492 0.000232444 0.000130686 16 1 -0.000009816 0.000036237 -0.000252725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812619 RMS 0.000583073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 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: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 13.94408 # OF POINTS ALONG THE PATH = 48 # 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 0.750971 1.045000 -0.363626 2 6 0 1.455323 -0.017712 0.446403 3 6 0 2.093808 -1.037085 -0.088040 4 6 0 -2.122605 -0.991089 -0.264009 5 6 0 -1.381045 -0.154063 0.428223 6 6 0 -0.792806 1.134871 -0.095557 7 1 0 1.195187 2.014180 -0.155399 8 1 0 1.419852 0.090700 1.516952 9 1 0 -1.150461 -0.383434 1.453478 10 1 0 -1.287115 1.418266 -1.017794 11 1 0 -0.982354 1.922986 0.626766 12 1 0 0.909833 0.835545 -1.415091 13 1 0 2.587475 -1.777645 0.512050 14 1 0 2.145677 -1.174724 -1.152600 15 1 0 -2.378009 -0.810349 -1.292341 16 1 0 -2.503500 -1.896459 0.169164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510502 0.000000 3 C 2.492836 1.316211 0.000000 4 C 3.523212 3.775410 4.220334 0.000000 5 C 2.571044 2.839702 3.622272 1.315184 0.000000 6 C 1.569455 2.583846 3.612477 2.513254 1.510537 7 H 1.086277 2.135047 3.181552 4.477855 3.417435 8 H 2.212388 1.076609 2.074154 4.109877 3.015006 9 H 2.992947 2.817457 3.650865 2.064963 1.075606 10 H 2.172800 3.424452 4.280634 2.659177 2.138225 11 H 2.180861 3.121076 4.328480 3.253534 2.124266 12 H 1.083830 2.119144 2.582558 3.722534 3.102459 13 H 3.479493 2.093666 1.073426 4.837953 4.288612 14 H 2.737673 2.090951 1.074674 4.363662 3.997314 15 H 3.754378 4.283217 4.636691 1.074879 2.094037 16 H 4.419008 4.390767 4.684007 1.073507 2.088771 6 7 8 9 10 6 C 0.000000 7 H 2.174600 0.000000 8 H 2.930245 2.558712 0.000000 9 H 2.198335 3.720095 2.614449 0.000000 10 H 1.084055 2.694562 3.938913 3.061370 0.000000 11 H 1.085727 2.315553 3.149651 2.455868 1.747055 12 H 2.174798 1.748552 3.067864 3.736229 2.307376 13 H 4.503136 4.094129 2.421545 4.099057 5.250401 14 H 3.884103 3.473752 3.042142 4.275781 4.304163 15 H 2.780116 4.694501 4.809134 3.037870 2.496427 16 H 3.490776 5.392470 4.599786 2.401962 3.725032 11 12 13 14 15 11 H 0.000000 12 H 2.988659 0.000000 13 H 5.143103 3.654739 0.000000 14 H 4.748319 2.374320 1.824763 0.000000 15 H 3.619661 3.678851 5.370989 4.540488 0.000000 16 H 4.136599 4.650221 5.103892 4.887005 1.825207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5245917 2.3054082 1.8418240 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4881668793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685428281 A.U. after 10 cycles Convg = 0.9299D-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=4652799. 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= 1.69D+01 1.99D+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= 3.92D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.24D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 2.92D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 8.31D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.99 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 -0.000657627 -0.000899342 -0.001870555 2 6 0.000843343 0.001117067 -0.000139269 3 6 0.000358911 0.000046146 0.001275473 4 6 -0.000794618 0.000860483 -0.001218106 5 6 0.000242882 -0.000960555 -0.000230430 6 6 0.000070741 0.000324575 0.001919828 7 1 -0.000152035 -0.000330547 -0.000556434 8 1 0.000192672 0.000307589 -0.000207185 9 1 0.000102353 -0.000252168 -0.000266857 10 1 0.000010460 0.000187884 0.000606811 11 1 0.000313600 -0.000379233 0.000169277 12 1 -0.000352017 -0.000316889 0.000233445 13 1 0.000087494 0.000191602 0.000124559 14 1 -0.000105727 -0.000186459 0.000300513 15 1 -0.000147070 0.000247499 0.000128769 16 1 -0.000013363 0.000042348 -0.000269838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919828 RMS 0.000616586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 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: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 14.23475 # OF POINTS ALONG THE PATH = 49 # 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 0.745081 1.036516 -0.376604 2 6 0 1.461710 -0.008940 0.445033 3 6 0 2.096439 -1.036583 -0.078014 4 6 0 -2.128830 -0.984650 -0.273106 5 6 0 -1.378923 -0.160997 0.426131 6 6 0 -0.791390 1.135153 -0.080405 7 1 0 1.194449 2.009623 -0.199526 8 1 0 1.438005 0.119416 1.513805 9 1 0 -1.137928 -0.409259 1.444524 10 1 0 -1.298713 1.442666 -0.987791 11 1 0 -0.960951 1.908892 0.662227 12 1 0 0.882647 0.801722 -1.425749 13 1 0 2.599003 -1.764904 0.529633 14 1 0 2.136226 -1.193468 -1.140434 15 1 0 -2.394796 -0.785544 -1.295366 16 1 0 -2.506600 -1.896941 0.148140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510504 0.000000 3 C 2.492602 1.316249 0.000000 4 C 3.514994 3.789421 4.230090 0.000000 5 C 2.567063 2.844762 3.619248 1.315179 0.000000 6 C 1.567867 2.580987 3.613309 2.513850 1.510556 7 H 1.086382 2.135762 3.179265 4.473843 3.424220 8 H 2.212434 1.076714 2.074550 4.139363 3.032614 9 H 2.992071 2.813779 3.629434 2.064756 1.075564 10 H 2.171544 3.432212 4.301329 2.663030 2.139473 11 H 2.179623 3.097506 4.309457 3.257511 2.124826 12 H 1.083863 2.119508 2.582450 3.686286 3.077497 13 H 3.479403 2.093801 1.073432 4.858559 4.290353 14 H 2.737069 2.090881 1.074678 4.357358 3.984519 15 H 3.744710 4.301714 4.660060 1.074894 2.094185 16 H 4.410663 4.404563 4.688212 1.073515 2.088644 6 7 8 9 10 6 C 0.000000 7 H 2.173119 0.000000 8 H 2.922915 2.562754 0.000000 9 H 2.197886 3.740839 2.630537 0.000000 10 H 1.084108 2.675567 3.936826 3.061313 0.000000 11 H 1.085784 2.323471 3.111656 2.452985 1.747573 12 H 2.173368 1.749248 3.068379 3.713175 2.315372 13 H 4.503026 4.092860 2.422225 4.079149 5.270985 14 H 3.888068 3.468724 3.042395 4.244653 4.332587 15 H 2.781388 4.679370 4.837433 3.037813 2.502183 16 H 3.491099 5.392576 4.635800 2.401473 3.728580 11 12 13 14 15 11 H 0.000000 12 H 2.997387 0.000000 13 H 5.117386 3.654719 0.000000 14 H 4.739909 2.373531 1.824781 0.000000 15 H 3.626027 3.643906 5.406274 4.551985 0.000000 16 H 4.139769 4.609437 5.121538 4.869408 1.825216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5467362 2.2987985 1.8408647 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5048220464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685925942 A.U. after 10 cycles Convg = 0.9603D-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=4652799. 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= 1.69D+01 1.95D+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= 3.91D-01 1.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-10 2.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 8.09D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 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 -0.000722750 -0.000968492 -0.001888865 2 6 0.000908593 0.001191056 -0.000187276 3 6 0.000361932 0.000059028 0.001327798 4 6 -0.000831567 0.000931339 -0.001262067 5 6 0.000233918 -0.000995529 -0.000238523 6 6 0.000117270 0.000255989 0.001994818 7 1 -0.000162770 -0.000333234 -0.000555718 8 1 0.000207371 0.000322900 -0.000228974 9 1 0.000100746 -0.000259413 -0.000272504 10 1 0.000013068 0.000180158 0.000609197 11 1 0.000317669 -0.000380876 0.000171216 12 1 -0.000353842 -0.000319544 0.000233579 13 1 0.000091889 0.000202466 0.000126962 14 1 -0.000114581 -0.000194921 0.000323912 15 1 -0.000148379 0.000259288 0.000129615 16 1 -0.000018568 0.000049786 -0.000283171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994818 RMS 0.000640430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 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: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 14.52542 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00114 0.29069 3 -0.00428 0.58130 4 -0.00892 0.87191 5 -0.01449 1.16251 6 -0.02052 1.45311 7 -0.02666 1.74371 8 -0.03264 2.03431 9 -0.03828 2.32490 10 -0.04341 2.61546 11 -0.04795 2.90592 12 -0.05188 3.19625 13 -0.05524 3.48651 14 -0.05813 3.77684 15 -0.06064 4.06731 16 -0.06283 4.35788 17 -0.06476 4.64851 18 -0.06646 4.93917 19 -0.06795 5.22985 20 -0.06925 5.52052 21 -0.07041 5.81119 22 -0.07142 6.10184 23 -0.07232 6.39247 24 -0.07313 6.68309 25 -0.07386 6.97372 26 -0.07452 7.26435 27 -0.07512 7.55499 28 -0.07568 7.84566 29 -0.07620 8.13633 30 -0.07668 8.42702 31 -0.07713 8.71771 32 -0.07754 9.00840 33 -0.07792 9.29909 34 -0.07826 9.58977 35 -0.07857 9.88045 36 -0.07886 10.17113 37 -0.07911 10.46181 38 -0.07933 10.75247 39 -0.07953 11.04309 40 -0.07970 11.33353 41 -0.07986 11.62336 42 -0.08001 11.91214 43 -0.08017 12.20112 44 -0.08038 12.49108 45 -0.08063 12.78152 46 -0.08094 13.07211 47 -0.08130 13.36275 48 -0.08171 13.65341 49 -0.08215 13.94408 50 -0.08263 14.23475 51 -0.08312 14.52542 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745081 1.036516 -0.376604 2 6 0 1.461710 -0.008940 0.445033 3 6 0 2.096439 -1.036583 -0.078014 4 6 0 -2.128830 -0.984650 -0.273106 5 6 0 -1.378923 -0.160997 0.426131 6 6 0 -0.791390 1.135153 -0.080405 7 1 0 1.194449 2.009623 -0.199526 8 1 0 1.438005 0.119416 1.513805 9 1 0 -1.137928 -0.409259 1.444524 10 1 0 -1.298713 1.442666 -0.987791 11 1 0 -0.960951 1.908892 0.662227 12 1 0 0.882647 0.801722 -1.425749 13 1 0 2.599003 -1.764904 0.529633 14 1 0 2.136226 -1.193468 -1.140434 15 1 0 -2.394796 -0.785544 -1.295366 16 1 0 -2.506600 -1.896941 0.148140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510504 0.000000 3 C 2.492602 1.316249 0.000000 4 C 3.514994 3.789421 4.230090 0.000000 5 C 2.567063 2.844762 3.619248 1.315179 0.000000 6 C 1.567867 2.580987 3.613309 2.513850 1.510556 7 H 1.086382 2.135762 3.179265 4.473843 3.424220 8 H 2.212434 1.076714 2.074550 4.139363 3.032614 9 H 2.992071 2.813779 3.629434 2.064756 1.075564 10 H 2.171544 3.432212 4.301329 2.663030 2.139473 11 H 2.179623 3.097506 4.309457 3.257511 2.124826 12 H 1.083863 2.119508 2.582450 3.686286 3.077497 13 H 3.479403 2.093801 1.073432 4.858559 4.290353 14 H 2.737069 2.090881 1.074678 4.357358 3.984519 15 H 3.744710 4.301714 4.660060 1.074894 2.094185 16 H 4.410663 4.404563 4.688212 1.073515 2.088644 6 7 8 9 10 6 C 0.000000 7 H 2.173119 0.000000 8 H 2.922915 2.562754 0.000000 9 H 2.197886 3.740839 2.630537 0.000000 10 H 1.084108 2.675567 3.936826 3.061313 0.000000 11 H 1.085784 2.323471 3.111656 2.452985 1.747573 12 H 2.173368 1.749248 3.068379 3.713175 2.315372 13 H 4.503026 4.092860 2.422225 4.079149 5.270985 14 H 3.888068 3.468724 3.042395 4.244653 4.332587 15 H 2.781388 4.679370 4.837433 3.037813 2.502183 16 H 3.491099 5.392576 4.635800 2.401473 3.728580 11 12 13 14 15 11 H 0.000000 12 H 2.997387 0.000000 13 H 5.117386 3.654719 0.000000 14 H 4.739909 2.373531 1.824781 0.000000 15 H 3.626027 3.643906 5.406274 4.551985 0.000000 16 H 4.139769 4.609437 5.121538 4.869408 1.825216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5467362 2.2987985 1.8408647 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17082 -11.16894 -11.16869 -11.16835 -11.15524 Alpha occ. eigenvalues -- -11.15309 -1.09657 -1.04725 -0.97449 -0.86657 Alpha occ. eigenvalues -- -0.77283 -0.73496 -0.65891 -0.62574 -0.60697 Alpha occ. eigenvalues -- -0.58479 -0.55962 -0.52441 -0.49493 -0.48054 Alpha occ. eigenvalues -- -0.45792 -0.35926 -0.35730 Alpha virt. eigenvalues -- 0.18215 0.20540 0.27611 0.28304 0.31244 Alpha virt. eigenvalues -- 0.31890 0.32829 0.33858 0.35994 0.37685 Alpha virt. eigenvalues -- 0.40308 0.41981 0.45518 0.47522 0.56182 Alpha virt. eigenvalues -- 0.59541 0.61988 0.84034 0.92778 0.93382 Alpha virt. eigenvalues -- 0.95364 0.96867 1.01525 1.02786 1.05437 Alpha virt. eigenvalues -- 1.09100 1.09795 1.10888 1.12274 1.13486 Alpha virt. eigenvalues -- 1.19227 1.19768 1.28354 1.30673 1.34460 Alpha virt. eigenvalues -- 1.34735 1.36278 1.38155 1.40522 1.41539 Alpha virt. eigenvalues -- 1.42859 1.45760 1.60120 1.65634 1.71871 Alpha virt. eigenvalues -- 1.75720 1.81892 1.96439 2.18846 2.25541 Alpha virt. eigenvalues -- 2.59243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439006 0.274411 -0.082124 0.001561 -0.076196 0.231923 2 C 0.274411 5.278925 0.548010 -0.000528 -0.014478 -0.071271 3 C -0.082124 0.548010 5.185740 -0.000188 0.000873 0.000667 4 C 0.001561 -0.000528 -0.000188 5.192871 0.546367 -0.078537 5 C -0.076196 -0.014478 0.000873 0.546367 5.267795 0.270358 6 C 0.231923 -0.071271 0.000667 -0.078537 0.270358 5.452042 7 H 0.384943 -0.048948 0.000933 -0.000038 0.003704 -0.045101 8 H -0.039580 0.398659 -0.040355 -0.000010 -0.000285 0.000547 9 H -0.000250 0.001379 0.000085 -0.041922 0.400293 -0.040958 10 H -0.038526 0.003204 -0.000053 0.000691 -0.048035 0.392454 11 H -0.045740 0.001554 -0.000018 0.001802 -0.049170 0.387924 12 H 0.393844 -0.053035 0.001386 0.000410 0.001757 -0.040917 13 H 0.002736 -0.051124 0.395498 0.000007 0.000030 -0.000072 14 H -0.001952 -0.054992 0.400353 -0.000004 0.000036 0.000029 15 H 0.000006 0.000018 -0.000008 0.399848 -0.054963 -0.001773 16 H -0.000068 0.000005 0.000004 0.396788 -0.051148 0.002567 7 8 9 10 11 12 1 C 0.384943 -0.039580 -0.000250 -0.038526 -0.045740 0.393844 2 C -0.048948 0.398659 0.001379 0.003204 0.001554 -0.053035 3 C 0.000933 -0.040355 0.000085 -0.000053 -0.000018 0.001386 4 C -0.000038 -0.000010 -0.041922 0.000691 0.001802 0.000410 5 C 0.003704 -0.000285 0.400293 -0.048035 -0.049170 0.001757 6 C -0.045101 0.000547 -0.040958 0.392454 0.387924 -0.040917 7 H 0.509022 -0.000447 -0.000010 0.000760 -0.003076 -0.023453 8 H -0.000447 0.460690 0.000550 -0.000016 0.000407 0.002260 9 H -0.000010 0.000550 0.459197 0.002188 -0.001201 -0.000002 10 H 0.000760 -0.000016 0.002188 0.490050 -0.023800 -0.003934 11 H -0.003076 0.000407 -0.001201 -0.023800 0.511276 0.002652 12 H -0.023453 0.002260 -0.000002 -0.003934 0.002652 0.496147 13 H -0.000065 -0.001969 0.000001 0.000001 0.000001 0.000087 14 H 0.000082 0.002287 0.000002 -0.000003 0.000000 0.002565 15 H -0.000001 0.000001 0.002361 0.002112 0.000036 0.000012 16 H 0.000000 -0.000001 -0.002242 0.000036 -0.000063 -0.000001 13 14 15 16 1 C 0.002736 -0.001952 0.000006 -0.000068 2 C -0.051124 -0.054992 0.000018 0.000005 3 C 0.395498 0.400353 -0.000008 0.000004 4 C 0.000007 -0.000004 0.399848 0.396788 5 C 0.000030 0.000036 -0.054963 -0.051148 6 C -0.000072 0.000029 -0.001773 0.002567 7 H -0.000065 0.000082 -0.000001 0.000000 8 H -0.001969 0.002287 0.000001 -0.000001 9 H 0.000001 0.000002 0.002361 -0.002242 10 H 0.000001 -0.000003 0.002112 0.000036 11 H 0.000001 0.000000 0.000036 -0.000063 12 H 0.000087 0.002565 0.000012 -0.000001 13 H 0.468535 -0.021714 0.000000 0.000000 14 H -0.021714 0.468389 0.000000 0.000000 15 H 0.000000 0.000000 0.473311 -0.021906 16 H 0.000000 0.000000 -0.021906 0.467410 Mulliken atomic charges: 1 1 C -0.443994 2 C -0.211789 3 C -0.410805 4 C -0.419121 5 C -0.196939 6 C -0.459882 7 H 0.221695 8 H 0.217260 9 H 0.220531 10 H 0.222870 11 H 0.217416 12 H 0.220223 13 H 0.208049 14 H 0.204923 15 H 0.200945 16 H 0.208616 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002076 2 C 0.005471 3 C 0.002168 4 C -0.009559 5 C 0.023592 6 C -0.019595 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.100237 2 C 0.009525 3 C -0.130012 4 C -0.131738 5 C 0.015341 6 C 0.103960 7 H -0.042374 8 H 0.017349 9 H 0.015386 10 H -0.032747 11 H -0.033194 12 H -0.025976 13 H 0.032922 14 H 0.036470 15 H 0.033362 16 H 0.031490 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031886 2 C 0.026874 3 C -0.060620 4 C -0.066886 5 C 0.030727 6 C 0.038019 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 719.1359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0709 Y= 0.3306 Z= 0.0532 Tot= 0.3422 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8483 YY= -38.1000 ZZ= -36.5117 XY= -0.1859 XZ= 0.8476 YZ= -0.1750 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0283 YY= 0.7200 ZZ= 2.3083 XY= -0.1859 XZ= 0.8476 YZ= -0.1750 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1479 YYY= -0.0094 ZZZ= 0.8371 XYY= 0.2541 XXY= -7.2808 XXZ= -2.5607 XZZ= 0.3689 YZZ= -0.6697 YYZ= 1.5526 XYZ= 0.5004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -678.9313 YYYY= -258.1065 ZZZZ= -95.7911 XXXY= -1.2896 XXXZ= 2.1860 YYYX= 3.3438 YYYZ= 4.3069 ZZZX= -4.9132 ZZZY= 5.6685 XXYY= -133.6942 XXZZ= -115.5637 YYZZ= -60.2379 XXYZ= 0.4134 YYXZ= -2.5862 ZZXY= -1.6547 N-N= 2.195048220464D+02 E-N=-9.772734753507D+02 KE= 2.312683899014D+02 Exact polarizability: 54.471 -0.992 61.422 4.595 4.659 52.106 Approx polarizability: 39.800 -0.659 52.455 4.038 6.364 48.762 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000722750 -0.000968492 -0.001888865 2 6 0.000908593 0.001191056 -0.000187276 3 6 0.000361932 0.000059028 0.001327798 4 6 -0.000831567 0.000931339 -0.001262067 5 6 0.000233918 -0.000995529 -0.000238523 6 6 0.000117270 0.000255989 0.001994818 7 1 -0.000162770 -0.000333234 -0.000555718 8 1 0.000207371 0.000322900 -0.000228974 9 1 0.000100746 -0.000259413 -0.000272504 10 1 0.000013068 0.000180158 0.000609197 11 1 0.000317669 -0.000380876 0.000171216 12 1 -0.000353842 -0.000319544 0.000233579 13 1 0.000091889 0.000202466 0.000126962 14 1 -0.000114581 -0.000194921 0.000323912 15 1 -0.000148379 0.000259288 0.000129615 16 1 -0.000018568 0.000049786 -0.000283171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994818 RMS 0.000640430 This type of calculation cannot be archived. THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 6 minutes 46.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 13:07:10 2012.