Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65077/Gau-12588.inp -scrdir=/home/scan-user-1/run/65077/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 12589. 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: EM64L-G09RevC.01 23-Sep-2011 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2857047.cx1b/rwf ---------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=100,44=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=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=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; -------- ChairIRC -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97616 -1.20672 0.25669 H 1.29967 -2.12638 -0.19867 H 0.82219 -1.2786 1.31741 C 1.41224 -0.00064 -0.27756 C 0.97742 1.20579 0.25687 H 1.80474 -0.00074 -1.27926 H 1.30149 2.12526 -0.19847 H 0.82271 1.27787 1.31744 C -0.97616 1.20663 -0.25686 H -1.2997 2.12641 0.19821 H -0.82169 1.27828 -1.31748 C -1.41227 0.00068 0.27759 C -0.97732 -1.20577 -0.25669 H -1.80447 0.00091 1.27941 H -1.30174 -2.12516 0.19855 H -0.82363 -1.27767 -1.31741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes 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 0.976164 -1.206721 0.256688 2 1 0 1.299674 -2.126375 -0.198673 3 1 0 0.822186 -1.278602 1.317406 4 6 0 1.412241 -0.000639 -0.277563 5 6 0 0.977418 1.205795 0.256874 6 1 0 1.804739 -0.000744 -1.279263 7 1 0 1.301487 2.125258 -0.198472 8 1 0 0.822709 1.277866 1.317445 9 6 0 -0.976161 1.206627 -0.256862 10 1 0 -1.299703 2.126405 0.198209 11 1 0 -0.821689 1.278277 -1.317477 12 6 0 -1.412266 0.000684 0.277594 13 6 0 -0.977322 -1.205773 -0.256686 14 1 0 -1.804471 0.000914 1.279409 15 1 0 -1.301743 -2.125164 0.198553 16 1 0 -0.823630 -1.277666 -1.317408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074243 1.801447 0.000000 4 C 1.389324 2.130176 2.127270 0.000000 5 C 2.412516 3.378569 2.705745 1.389308 0.000000 6 H 2.121335 2.437431 3.056309 1.075852 2.121300 7 H 3.378622 4.251633 3.756844 2.130248 1.075999 8 H 2.705906 3.756989 2.556468 2.127480 1.074216 9 C 3.146357 4.036300 3.448005 2.676263 2.019999 10 H 4.036425 5.000042 4.165224 3.479269 2.456877 11 H 3.447534 4.164560 4.022756 2.776237 2.391781 12 C 2.676352 3.479343 2.776789 2.878547 2.676436 13 C 2.019818 2.456743 2.391924 2.676340 3.146492 14 H 3.199418 4.042995 2.921974 3.573709 3.199410 15 H 2.456782 2.631570 2.545501 3.479367 4.036491 16 H 2.392086 2.545643 3.106599 2.776904 3.448146 6 7 8 9 10 6 H 0.000000 7 H 2.437469 0.000000 8 H 3.056488 1.801473 0.000000 9 C 3.199446 2.456619 2.391537 0.000000 10 H 4.042926 2.631264 2.545063 1.075992 0.000000 11 H 2.921554 2.545078 3.105939 1.074198 1.801422 12 C 3.573922 3.479211 2.776256 1.389291 2.130180 13 C 3.199628 4.036351 3.447675 2.412401 3.378502 14 H 4.424161 4.042765 2.921324 2.121313 2.437519 15 H 4.043183 5.000052 4.164832 3.378496 4.251569 16 H 2.922380 4.165097 4.022888 2.705501 3.756520 11 12 13 14 15 11 H 0.000000 12 C 2.127270 0.000000 13 C 2.705551 1.389305 0.000000 14 H 3.056360 1.075853 2.121287 0.000000 15 H 3.756622 2.130185 1.075997 2.437456 0.000000 16 H 2.555944 2.127134 1.074207 3.056186 1.801384 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): 4.5904723 4.0351974 2.4720842 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 231.7721857963 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=4687356. SCF Done: E(RHF) = -231.619322335 A.U. after 11 cycles Convg = 0.3952D-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= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.08D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.28D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03220 -0.95529 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65471 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50794 -0.50758 -0.50296 Alpha occ. eigenvalues -- -0.47897 -0.33722 -0.28096 Alpha virt. eigenvalues -- 0.14408 0.20693 0.28001 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34120 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57354 0.88004 0.88845 0.89373 Alpha virt. eigenvalues -- 0.93604 0.97945 0.98263 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07488 1.09163 1.12140 1.14701 1.20028 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29579 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38375 1.40630 1.41959 1.43382 Alpha virt. eigenvalues -- 1.45976 1.48853 1.61272 1.62738 1.67685 Alpha virt. eigenvalues -- 1.77739 1.95873 2.00069 2.28242 2.30845 Alpha virt. eigenvalues -- 2.75429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373293 0.387635 0.397094 0.438344 -0.112813 -0.042363 2 H 0.387635 0.471755 -0.024077 -0.044475 0.003384 -0.002379 3 H 0.397094 -0.024077 0.474407 -0.049732 0.000557 0.002274 4 C 0.438344 -0.044475 -0.049732 5.303934 0.438547 0.407695 5 C -0.112813 0.003384 0.000557 0.438547 5.373354 -0.042368 6 H -0.042363 -0.002379 0.002274 0.407695 -0.042368 0.468680 7 H 0.003383 -0.000062 -0.000042 -0.044472 0.387631 -0.002375 8 H 0.000563 -0.000042 0.001852 -0.049692 0.397098 0.002272 9 C -0.018442 0.000187 0.000460 -0.055897 0.093143 0.000216 10 H 0.000187 0.000000 -0.000011 0.001086 -0.010550 -0.000016 11 H 0.000462 -0.000011 -0.000005 -0.006406 -0.021041 0.000398 12 C -0.055898 0.001087 -0.006399 -0.052745 -0.055878 0.000010 13 C 0.093403 -0.010561 -0.021038 -0.055892 -0.018437 0.000219 14 H 0.000219 -0.000016 0.000397 0.000010 0.000215 0.000004 15 H -0.010562 -0.000293 -0.000564 0.001086 0.000187 -0.000016 16 H -0.021027 -0.000563 0.000960 -0.006395 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003383 0.000563 -0.018442 0.000187 0.000462 -0.055898 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001087 3 H -0.000042 0.001852 0.000460 -0.000011 -0.000005 -0.006399 4 C -0.044472 -0.049692 -0.055897 0.001086 -0.006406 -0.052745 5 C 0.387631 0.397098 0.093143 -0.010550 -0.021041 -0.055878 6 H -0.002375 0.002272 0.000216 -0.000016 0.000398 0.000010 7 H 0.471726 -0.024073 -0.010553 -0.000294 -0.000564 0.001087 8 H -0.024073 0.474333 -0.021052 -0.000565 0.000962 -0.006408 9 C -0.010553 -0.021052 5.373442 0.387639 0.397097 0.438545 10 H -0.000294 -0.000565 0.387639 0.471743 -0.024079 -0.044473 11 H -0.000564 0.000962 0.397097 -0.024079 0.474385 -0.049723 12 C 0.001087 -0.006408 0.438545 -0.044473 -0.049723 5.303950 13 C 0.000187 0.000461 -0.112856 0.003385 0.000557 0.438351 14 H -0.000016 0.000398 -0.042373 -0.002378 0.002274 0.407693 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044469 16 H -0.000011 -0.000005 0.000553 -0.000042 0.001855 -0.049747 13 14 15 16 1 C 0.093403 0.000219 -0.010562 -0.021027 2 H -0.010561 -0.000016 -0.000293 -0.000563 3 H -0.021038 0.000397 -0.000564 0.000960 4 C -0.055892 0.000010 0.001086 -0.006395 5 C -0.018437 0.000215 0.000187 0.000460 6 H 0.000219 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112856 -0.042373 0.003386 0.000553 10 H 0.003385 -0.002378 -0.000062 -0.000042 11 H 0.000557 0.002274 -0.000042 0.001855 12 C 0.438351 0.407693 -0.044469 -0.049747 13 C 5.373342 -0.042378 0.387637 0.397090 14 H -0.042378 0.468736 -0.002380 0.002275 15 H 0.387637 -0.002380 0.471762 -0.024083 16 H 0.397090 0.002275 -0.024083 0.474431 Mulliken atomic charges: 1 1 C -0.433477 2 H 0.218432 3 H 0.223865 4 C -0.224996 5 C -0.433490 6 H 0.207354 7 H 0.218449 8 H 0.223908 9 C -0.433493 10 H 0.218429 11 H 0.223881 12 C -0.224984 13 C -0.433471 14 H 0.207319 15 H 0.218423 16 H 0.223852 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008820 4 C -0.017642 5 C 0.008867 9 C 0.008816 12 C -0.017665 13 C 0.008804 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084273 2 H 0.018045 3 H -0.009754 4 C -0.212574 5 C 0.084162 6 H 0.027445 7 H 0.018114 8 H -0.009683 9 C 0.084252 10 H 0.018087 11 H -0.009734 12 C -0.212660 13 C 0.084330 14 H 0.027438 15 H 0.018036 16 H -0.009777 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092565 2 H 0.000000 3 H 0.000000 4 C -0.185129 5 C 0.092593 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092605 10 H 0.000000 11 H 0.000000 12 C -0.185222 13 C 0.092588 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0005 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3738 YY= -35.6409 ZZ= -36.8781 XY= 0.0040 XZ= -2.0266 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4095 YY= 3.3234 ZZ= 2.0861 XY= 0.0040 XZ= -2.0266 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.0046 ZZZ= 0.0003 XYY= -0.0010 XXY= -0.0038 XXZ= -0.0030 XZZ= -0.0003 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4954 YYYY= -308.2363 ZZZZ= -86.4927 XXXY= 0.0268 XXXZ= -13.2450 YYYX= 0.0078 YYYZ= 0.0053 ZZZX= -2.6547 ZZZY= 0.0016 XXYY= -111.4656 XXZZ= -73.4418 YYZZ= -68.8280 XXYZ= 0.0022 YYXZ= -4.0255 ZZXY= 0.0013 N-N= 2.317721857963D+02 E-N=-1.001885550748D+03 KE= 2.312271397624D+02 Exact polarizability: 64.158 0.004 70.934 -5.812 0.003 49.756 Approx polarizability: 63.867 0.004 69.180 -7.405 0.004 45.870 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 -0.000017367 0.000018178 0.000003262 2 1 0.000005530 0.000005628 0.000000127 3 1 -0.000011390 -0.000005686 0.000001032 4 6 0.000108682 0.000071150 0.000043339 5 6 0.000014099 -0.000065697 -0.000037164 6 1 -0.000035117 0.000002284 -0.000008183 7 1 0.000025238 -0.000012806 0.000006490 8 1 0.000038435 -0.000015064 0.000018273 9 6 -0.000098549 -0.000057929 0.000010011 10 1 0.000004664 0.000000101 0.000007840 11 1 -0.000006972 0.000002762 -0.000033124 12 6 -0.000069800 0.000057835 0.000008746 13 6 -0.000009613 0.000001276 -0.000005871 14 1 0.000018497 0.000008684 0.000004993 15 1 -0.000000003 0.000004130 0.000009276 16 1 0.000033665 -0.000014846 -0.000029047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108682 RMS 0.000033934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953386 -1.210195 0.253463 2 1 0 1.299770 -2.125254 -0.196507 3 1 0 0.832717 -1.280997 1.320198 4 6 0 1.412239 0.006309 -0.277565 5 6 0 1.000183 1.202300 0.260092 6 1 0 1.804750 0.002138 -1.279260 7 1 0 1.301389 2.126372 -0.200647 8 1 0 0.812150 1.275479 1.314621 9 6 0 -0.998940 1.203154 -0.260086 10 1 0 -1.299612 2.127525 0.200381 11 1 0 -0.811150 1.275887 -1.314668 12 6 0 -1.412269 0.007629 0.277589 13 6 0 -0.954556 -1.209269 -0.253467 14 1 0 -1.804496 0.003798 1.279397 15 1 0 -1.301849 -2.124040 0.196381 16 1 0 -0.834173 -1.280050 -1.320201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076934 0.000000 3 H 1.075871 1.797583 0.000000 4 C 1.404428 2.136066 2.132100 0.000000 5 C 2.412959 3.372069 2.705298 1.374504 0.000000 6 H 2.131621 2.439908 3.057526 1.075860 2.111237 7 H 3.385262 4.251628 3.760690 2.124352 1.075599 8 H 2.706396 3.753168 2.556566 2.122723 1.073659 9 C 3.146357 4.045542 3.467459 2.691938 2.065691 10 H 4.027306 5.000043 4.173589 3.475935 2.479650 11 H 3.428298 4.156203 4.022745 2.762403 2.401294 12 C 2.660827 3.482688 2.790619 2.878548 2.692112 13 C 1.974138 2.433980 2.382418 2.660813 3.146492 14 H 3.183117 4.043219 2.933812 3.573726 3.215838 15 H 2.434020 2.631118 2.555397 3.482712 4.045732 16 H 2.382575 2.555537 3.122536 2.790730 3.467600 6 7 8 9 10 6 H 0.000000 7 H 2.434984 0.000000 8 H 3.055302 1.805383 0.000000 9 C 3.215872 2.479390 2.401037 0.000000 10 H 4.042731 2.631735 2.535163 1.075591 0.000000 11 H 2.909746 2.535190 3.090027 1.073638 1.805342 12 C 3.573936 3.475876 2.762412 1.374487 2.124290 13 C 3.183320 4.027229 3.428429 2.412840 3.385149 14 H 4.424181 4.042570 2.909510 2.111252 2.435036 15 H 4.043402 5.000048 4.156463 3.371993 4.251568 16 H 2.934211 4.173456 4.022859 2.705050 3.760368 11 12 13 14 15 11 H 0.000000 12 C 2.122523 0.000000 13 C 2.706051 1.404408 0.000000 14 H 3.055179 1.075861 2.131572 0.000000 15 H 3.752807 2.136072 1.076932 2.439933 0.000000 16 H 2.556046 2.131958 1.075835 3.057401 1.797515 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): 4.5903847 4.0343610 2.4717518 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 231.7710419245 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=4687356. SCF Done: E(RHF) = -231.620553449 A.U. after 10 cycles Convg = 0.7771D-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 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.11D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 2.31D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.35 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 -0.012696846 -0.002314849 -0.001542546 2 1 0.000001024 0.000199346 0.000165921 3 1 0.000387539 -0.000072889 -0.000252066 4 6 0.000169875 0.003626935 -0.000307487 5 6 0.012565331 -0.001297946 0.002158277 6 1 0.000015517 0.000135593 0.000007003 7 1 0.000084570 -0.000102924 -0.000004206 8 1 -0.000454735 -0.000174796 -0.000480326 9 6 -0.012651278 -0.001278679 -0.002185376 10 1 -0.000054483 -0.000089792 0.000018712 11 1 0.000485960 -0.000157092 0.000464905 12 6 -0.000127919 0.003612527 0.000359525 13 6 0.012668144 -0.002343806 0.001539994 14 1 -0.000032266 0.000142133 -0.000010292 15 1 0.000004736 0.000197948 -0.000156439 16 1 -0.000365170 -0.000081708 0.000224402 ------------------------------------------------------------------- Cartesian Forces: Max 0.012696846 RMS 0.003807940 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 0.31433 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930512 -1.214004 0.250125 2 1 0 1.300245 -2.123845 -0.193893 3 1 0 0.840594 -1.282987 1.321191 4 6 0 1.412354 0.012845 -0.277972 5 6 0 1.023006 1.199557 0.263458 6 1 0 1.805975 0.004802 -1.279169 7 1 0 1.304045 2.127178 -0.201649 8 1 0 0.801252 1.272629 1.310557 9 6 0 -1.021839 1.200465 -0.263480 10 1 0 -1.301991 2.128405 0.201533 11 1 0 -0.800038 1.273219 -1.310599 12 6 0 -1.412339 0.014164 0.278020 13 6 0 -0.931696 -1.213123 -0.250138 14 1 0 -1.805908 0.006510 1.279239 15 1 0 -1.302269 -2.122639 0.193841 16 1 0 -0.841878 -1.282125 -1.321206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077805 0.000000 3 H 1.077045 1.792707 0.000000 4 C 1.419936 2.141280 2.136214 0.000000 5 C 2.415370 3.366160 2.704643 1.361258 0.000000 6 H 2.142584 2.442278 3.058142 1.075824 2.102422 7 H 3.392215 4.251031 3.763383 2.118480 1.075076 8 H 2.706394 3.748120 2.555941 2.117529 1.072814 9 C 3.147241 4.055607 3.485308 2.708495 2.111648 10 H 4.019718 5.000962 4.181136 3.474649 2.504438 11 H 3.408364 4.147079 4.018977 2.747642 2.409684 12 C 2.645397 3.485957 2.801163 2.878892 2.708556 13 C 1.928233 2.411252 2.369592 2.645438 3.147327 14 H 3.168079 4.044343 2.944238 3.575214 3.233872 15 H 2.411244 2.631239 2.562771 3.485983 4.055704 16 H 2.369618 2.562815 3.132567 2.801222 3.485355 6 7 8 9 10 6 H 0.000000 7 H 2.432584 0.000000 8 H 3.053447 1.808265 0.000000 9 C 3.233847 2.504468 2.409660 0.000000 10 H 4.044951 2.637041 2.527038 1.075079 0.000000 11 H 2.898478 2.527090 3.071578 1.072822 1.808271 12 C 3.575258 3.474716 2.747700 1.361257 2.118500 13 C 3.168137 4.019764 3.408496 2.415307 3.392187 14 H 4.426190 4.045005 2.898504 2.102444 2.432657 15 H 4.044372 5.001023 4.147253 3.366125 4.251051 16 H 2.944329 4.181117 4.019058 2.704518 3.763263 11 12 13 14 15 11 H 0.000000 12 C 2.117508 0.000000 13 C 2.706254 1.419930 0.000000 14 H 3.053455 1.075823 2.142602 0.000000 15 H 3.747990 2.141292 1.077804 2.442338 0.000000 16 H 2.555708 2.136192 1.077040 3.058144 1.792705 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): 4.5882498 4.0315736 2.4698512 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 231.7530295637 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=4687356. SCF Done: E(RHF) = -231.623978002 A.U. after 10 cycles Convg = 0.7175D-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= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-01 2.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.36D-08. Inverted reduced A of dimension 318 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 -0.022886120 -0.003796289 -0.003340662 2 1 -0.000088163 0.000251887 0.000249076 3 1 0.000530782 -0.000133853 -0.000221223 4 6 0.000040865 0.005623296 -0.000697370 5 6 0.022732323 -0.001888777 0.003948814 6 1 0.000161050 0.000213326 0.000032642 7 1 0.000352771 -0.000018254 0.000004387 8 1 -0.000826535 -0.000256514 -0.000666412 9 6 -0.022741985 -0.001855331 -0.003952138 10 1 -0.000350756 -0.000020989 -0.000003727 11 1 0.000825314 -0.000255243 0.000671835 12 6 -0.000032283 0.005627800 0.000691234 13 6 0.022885948 -0.003820896 0.003346540 14 1 -0.000162299 0.000213557 -0.000033802 15 1 0.000088331 0.000251162 -0.000247827 16 1 -0.000529244 -0.000134881 0.000218632 ------------------------------------------------------------------- Cartesian Forces: Max 0.022886120 RMS 0.006829921 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.62854 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907450 -1.217658 0.246480 2 1 0 1.299091 -2.122309 -0.191553 3 1 0 0.845874 -1.284641 1.320905 4 6 0 1.412312 0.018417 -0.278662 5 6 0 1.045971 1.197613 0.267159 6 1 0 1.808441 0.006951 -1.278783 7 1 0 1.309902 2.128011 -0.201534 8 1 0 0.791036 1.270019 1.305991 9 6 0 -1.044811 1.198549 -0.267180 10 1 0 -1.307838 2.129241 0.201436 11 1 0 -0.789827 1.270619 -1.306025 12 6 0 -1.412290 0.019739 0.278704 13 6 0 -0.908635 -1.216801 -0.246490 14 1 0 -1.808382 0.008665 1.278843 15 1 0 -1.301114 -2.121104 0.191511 16 1 0 -0.847148 -1.283786 -1.320920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078726 0.000000 3 H 1.078271 1.787352 0.000000 4 C 1.434762 2.145487 2.139492 0.000000 5 C 2.419329 3.361008 2.704072 1.350048 0.000000 6 H 2.153574 2.444434 3.058288 1.075775 2.094988 7 H 3.399439 4.250346 3.765546 2.113486 1.074697 8 H 2.706409 3.742813 2.555291 2.112727 1.072104 9 C 3.148528 4.065427 3.501848 2.725857 2.157982 10 H 4.013884 5.002619 4.188827 3.476390 2.532324 11 H 3.388591 4.137341 4.013183 2.733661 2.418758 12 C 2.629332 3.487278 2.808362 2.879069 2.725907 13 C 1.881804 2.386843 2.353643 2.629371 3.148605 14 H 3.153631 4.044689 2.952877 3.577539 3.253373 15 H 2.386837 2.628271 2.566079 3.487305 4.065515 16 H 2.353664 2.566113 3.137765 2.808415 3.501891 6 7 8 9 10 6 H 0.000000 7 H 2.430617 0.000000 8 H 3.051477 1.810526 0.000000 9 C 3.253351 2.532366 2.418741 0.000000 10 H 4.050476 2.648575 2.522613 1.074695 0.000000 11 H 2.889394 2.522673 3.053155 1.072105 1.810525 12 C 3.577575 3.476459 2.733709 1.350046 2.113499 13 C 3.153681 4.013937 3.388709 2.419274 3.399411 14 H 4.429771 4.050536 2.889416 2.095007 2.430678 15 H 4.044715 5.002686 4.137496 3.360980 4.250362 16 H 2.952954 4.188824 4.013257 2.703965 3.765442 11 12 13 14 15 11 H 0.000000 12 C 2.112706 0.000000 13 C 2.706287 1.434757 0.000000 14 H 3.051479 1.075774 2.153590 0.000000 15 H 3.742702 2.145501 1.078726 2.444489 0.000000 16 H 2.555092 2.139477 1.078271 3.058295 1.787354 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): 4.5849011 4.0273938 2.4669264 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 231.7292545932 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=4687356. SCF Done: E(RHF) = -231.628972170 A.U. after 11 cycles Convg = 0.3461D-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= 2.44D+01 2.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-14 2.57D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029346543 -0.004472384 -0.004754119 2 1 -0.000288134 0.000271913 0.000262530 3 1 0.000355772 -0.000149033 -0.000300097 4 6 -0.000073788 0.006004577 -0.001172712 5 6 0.029275884 -0.001600798 0.005344489 6 1 0.000314268 0.000201796 0.000057993 7 1 0.000881748 0.000031839 0.000125298 8 1 -0.000917056 -0.000292480 -0.000776198 9 6 -0.029282441 -0.001565691 -0.005343615 10 1 -0.000881255 0.000032675 -0.000123737 11 1 0.000916494 -0.000291304 0.000776330 12 6 0.000080338 0.006006466 0.001166649 13 6 0.029346102 -0.004502016 0.004757275 14 1 -0.000314921 0.000202347 -0.000058836 15 1 0.000288462 0.000271868 -0.000261650 16 1 -0.000354931 -0.000149774 0.000300398 ------------------------------------------------------------------- Cartesian Forces: Max 0.029346543 RMS 0.008738477 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94275 # 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 0.884404 -1.220966 0.242515 2 1 0 1.295831 -2.120757 -0.189650 3 1 0 0.847910 -1.285950 1.319370 4 6 0 1.412176 0.022886 -0.279607 5 6 0 1.069119 1.196439 0.271212 6 1 0 1.811898 0.008331 -1.278205 7 1 0 1.320306 2.128818 -0.199928 8 1 0 0.782600 1.267714 1.301265 9 6 0 -1.067963 1.197402 -0.271233 10 1 0 -1.318239 2.130058 0.199842 11 1 0 -0.781397 1.268322 -1.301297 12 6 0 -1.412150 0.024209 0.279644 13 6 0 -0.885589 -1.220132 -0.242522 14 1 0 -1.811844 0.010050 1.278259 15 1 0 -1.297852 -2.119553 0.189615 16 1 0 -0.849178 -1.285102 -1.319381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079659 0.000000 3 H 1.079431 1.781763 0.000000 4 C 1.448558 2.148681 2.142002 0.000000 5 C 2.424621 3.356722 2.703668 1.341013 0.000000 6 H 2.164256 2.446281 3.058076 1.075727 2.089023 7 H 3.406878 4.249658 3.767235 2.109440 1.074429 8 H 2.706445 3.737375 2.554562 2.108345 1.071532 9 C 3.150266 4.074844 3.516762 2.744202 2.204850 10 H 4.010338 5.005446 4.196981 3.482127 2.564413 11 H 3.369689 4.127529 4.005851 2.721530 2.429478 12 C 2.612661 3.486298 2.811657 2.879162 2.744246 13 C 1.835248 2.360618 2.334278 2.612698 3.150336 14 H 3.139732 4.043852 2.958985 3.580700 3.274386 15 H 2.360614 2.621266 2.564280 3.486325 4.074924 16 H 2.334295 2.564307 3.137373 2.811704 3.516801 6 7 8 9 10 6 H 0.000000 7 H 2.429158 0.000000 8 H 3.049453 1.812238 0.000000 9 C 3.274367 2.564459 2.429460 0.000000 10 H 4.060062 2.668658 2.523944 1.074428 0.000000 11 H 2.883278 2.524009 3.036350 1.071533 1.812238 12 C 3.580731 3.482195 2.721569 1.341011 2.109451 13 C 3.139777 4.010393 3.369793 2.424573 3.406852 14 H 4.434751 4.060120 2.883295 2.089040 2.429210 15 H 4.043876 5.005512 4.127665 3.356698 4.249672 16 H 2.959052 4.196985 4.005914 2.703573 3.767143 11 12 13 14 15 11 H 0.000000 12 C 2.108327 0.000000 13 C 2.706338 1.448553 0.000000 14 H 3.049456 1.075726 2.164271 0.000000 15 H 3.737278 2.148694 1.079658 2.446332 0.000000 16 H 2.554388 2.141988 1.079431 3.058083 1.781765 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): 4.5806943 4.0210960 2.4628759 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 231.6952229821 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=4687356. SCF Done: E(RHF) = -231.634837850 A.U. after 11 cycles Convg = 0.3004D-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= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-14 2.66D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031993159 -0.004322901 -0.005671181 2 1 -0.000571622 0.000261637 0.000220256 3 1 0.000002836 -0.000124093 -0.000399229 4 6 -0.000255184 0.005132456 -0.001598512 5 6 0.032461415 -0.000870498 0.006278023 6 1 0.000462719 0.000111031 0.000086820 7 1 0.001564170 0.000066583 0.000310083 8 1 -0.000769399 -0.000258545 -0.000795355 9 6 -0.032465954 -0.000833635 -0.006276907 10 1 -0.001563895 0.000068063 -0.000308804 11 1 0.000768783 -0.000257590 0.000795438 12 6 0.000259835 0.005133847 0.001592743 13 6 0.031992821 -0.004354373 0.005674062 14 1 -0.000463140 0.000111690 -0.000087478 15 1 0.000571952 0.000261338 -0.000219485 16 1 -0.000002178 -0.000125011 0.000399525 ------------------------------------------------------------------- Cartesian Forces: Max 0.032465954 RMS 0.009579121 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.25694 # 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 0.861707 -1.223788 0.238294 2 1 0 1.290227 -2.119317 -0.188272 3 1 0 0.846639 -1.286851 1.316807 4 6 0 1.411911 0.026229 -0.280772 5 6 0 1.092512 1.195922 0.275602 6 1 0 1.816339 0.008692 -1.277391 7 1 0 1.336193 2.129550 -0.196636 8 1 0 0.776547 1.265989 1.296636 9 6 0 -1.091359 1.196911 -0.275622 10 1 0 -1.334123 2.130805 0.196560 11 1 0 -0.775348 1.266605 -1.296668 12 6 0 -1.411882 0.027553 0.280806 13 6 0 -0.862892 -1.222976 -0.238300 14 1 0 -1.816288 0.010416 1.277439 15 1 0 -1.292245 -2.118116 0.188243 16 1 0 -0.847902 -1.286011 -1.316815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080537 0.000000 3 H 1.080460 1.776241 0.000000 4 C 1.461060 2.150984 2.143822 0.000000 5 C 2.430979 3.353368 2.703465 1.334073 0.000000 6 H 2.174311 2.447733 3.057550 1.075694 2.084521 7 H 3.414554 4.249124 3.768550 2.106365 1.074268 8 H 2.706719 3.732173 2.553881 2.104497 1.071099 9 C 3.152516 4.083742 3.529977 2.763491 2.252363 10 H 4.009577 5.009875 4.206073 3.492534 2.601694 11 H 3.352329 4.118204 3.997653 2.711951 2.442525 12 C 2.595547 3.482883 2.811027 2.879093 2.763530 13 C 1.789241 2.332777 2.311911 2.595581 3.152581 14 H 3.126458 4.041597 2.962369 3.584626 3.297002 15 H 2.332774 2.609775 2.557242 3.482909 4.083815 16 H 2.311925 2.557265 3.131683 2.811070 3.530013 6 7 8 9 10 6 H 0.000000 7 H 2.428294 0.000000 8 H 3.047553 1.813506 0.000000 9 C 3.296986 2.601742 2.442507 0.000000 10 H 4.074471 2.699109 2.532391 1.074267 0.000000 11 H 2.880896 2.532459 3.022185 1.071099 1.813505 12 C 3.584654 3.492600 2.711983 1.334071 2.106374 13 C 3.126499 4.009631 3.352422 2.430934 3.414529 14 H 4.441074 4.074526 2.880907 2.084537 2.428339 15 H 4.041620 5.009939 4.118325 3.353347 4.249136 16 H 2.962430 4.206082 3.997708 2.703379 3.768468 11 12 13 14 15 11 H 0.000000 12 C 2.104483 0.000000 13 C 2.706625 1.461056 0.000000 14 H 3.047555 1.075693 2.174324 0.000000 15 H 3.732088 2.150995 1.080537 2.447779 0.000000 16 H 2.553727 2.143810 1.080460 3.057557 1.776243 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): 4.5761043 4.0119388 2.4576213 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 231.6484757851 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=4687356. SCF Done: E(RHF) = -231.640987614 A.U. after 11 cycles Convg = 0.2394D-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= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-14 2.30D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031386178 -0.003572964 -0.005995675 2 1 -0.000840889 0.000223780 0.000152033 3 1 -0.000370653 -0.000074815 -0.000465441 4 6 -0.000462604 0.003714643 -0.001858433 5 6 0.033125033 -0.000172694 0.006706844 6 1 0.000581000 -0.000026526 0.000119464 7 1 0.002274475 0.000070700 0.000510365 8 1 -0.000467004 -0.000166716 -0.000740758 9 6 -0.033128188 -0.000136063 -0.006705722 10 1 -0.002274320 0.000072872 -0.000509287 11 1 0.000466525 -0.000165750 0.000740808 12 6 0.000465429 0.003715565 0.001853160 13 6 0.031386314 -0.003603489 0.005998279 14 1 -0.000581385 -0.000025786 -0.000119989 15 1 0.000841205 0.000223209 -0.000151356 16 1 0.000371241 -0.000075965 0.000465709 ------------------------------------------------------------------- Cartesian Forces: Max 0.033128188 RMS 0.009577520 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= -0.0033045002 Current lowest Hessian eigenvalue = 0.0004460729 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.57111 # 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 0.839842 -1.226006 0.233969 2 1 0 1.282466 -2.118074 -0.187390 3 1 0 0.842431 -1.287269 1.313551 4 6 0 1.411512 0.028532 -0.282099 5 6 0 1.116301 1.195868 0.280279 6 1 0 1.821743 0.007836 -1.276270 7 1 0 1.358317 2.130042 -0.191572 8 1 0 0.773339 1.265116 1.292299 9 6 0 -1.115150 1.196883 -0.280298 10 1 0 -1.356247 2.131318 0.191505 11 1 0 -0.772144 1.265740 -1.292330 12 6 0 -1.411482 0.029857 0.282129 13 6 0 -0.841027 -1.225215 -0.233973 14 1 0 -1.821696 0.009567 1.276315 15 1 0 -1.284482 -2.116879 0.187366 16 1 0 -0.843689 -1.286440 -1.313556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081317 0.000000 3 H 1.081322 1.771071 0.000000 4 C 1.472073 2.152567 2.145061 0.000000 5 C 2.438041 3.350901 2.703446 1.328943 0.000000 6 H 2.183419 2.448668 3.056718 1.075683 2.081325 7 H 3.422420 4.248795 3.769555 2.104131 1.074196 8 H 2.707429 3.727555 2.553408 2.101222 1.070795 9 C 3.155449 4.092204 3.541679 2.783715 2.300788 10 H 4.012011 5.016344 4.216623 3.508062 2.645079 11 H 3.337197 4.110050 3.989401 2.705476 2.458497 12 C 2.578366 3.477271 2.806915 2.878828 2.783751 13 C 1.744791 2.304038 2.287512 2.578397 3.155508 14 H 3.113986 4.037959 2.963232 3.589240 3.321328 15 H 2.304036 2.594160 2.545644 3.477294 4.092272 16 H 2.287524 2.545663 3.121649 2.806953 3.541712 6 7 8 9 10 6 H 0.000000 7 H 2.427981 0.000000 8 H 3.045891 1.814434 0.000000 9 C 3.321315 2.645127 2.458477 0.000000 10 H 4.094284 2.741461 2.548959 1.074195 0.000000 11 H 2.882851 2.549029 3.011449 1.070796 1.814433 12 C 3.589267 3.508127 2.705504 1.328942 2.104139 13 C 3.114024 4.012064 3.337279 2.438000 3.422396 14 H 4.448634 4.094336 2.882857 2.081338 2.428020 15 H 4.037981 5.016405 4.110158 3.350881 4.248806 16 H 2.963287 4.216637 3.989448 2.703369 3.769482 11 12 13 14 15 11 H 0.000000 12 C 2.101209 0.000000 13 C 2.707345 1.472068 0.000000 14 H 3.045893 1.075682 2.183430 0.000000 15 H 3.727480 2.152577 1.081316 2.448711 0.000000 16 H 2.553271 2.145050 1.081321 3.056725 1.771072 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): 4.5717878 3.9987343 2.4509704 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 231.5842130346 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=4687356. SCF Done: E(RHF) = -231.646992097 A.U. after 11 cycles Convg = 0.1849D-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= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 7.31D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.29D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028251413 -0.002506781 -0.005696637 2 1 -0.001005263 0.000173971 0.000090173 3 1 -0.000642099 -0.000012939 -0.000471273 4 6 -0.000602285 0.002290069 -0.001914001 5 6 0.032137597 0.000234596 0.006669377 6 1 0.000657221 -0.000174608 0.000153903 7 1 0.002897865 0.000031431 0.000683735 8 1 -0.000102965 -0.000041176 -0.000639412 9 6 -0.032139882 0.000269625 -0.006668336 10 1 -0.002897838 0.000034220 -0.000682827 11 1 0.000102670 -0.000040095 0.000639457 12 6 0.000603594 0.002290649 0.001909280 13 6 0.028252252 -0.002534110 0.005698975 14 1 -0.000657652 -0.000173829 -0.000154335 15 1 0.001005548 0.000173217 -0.000089585 16 1 0.000642651 -0.000014241 0.000471505 ------------------------------------------------------------------- Cartesian Forces: Max 0.032139882 RMS 0.008979469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 1.88525 # 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 0.819462 -1.227525 0.229776 2 1 0 1.273183 -2.117038 -0.186842 3 1 0 0.836045 -1.287099 1.310013 4 6 0 1.411041 0.029935 -0.283515 5 6 0 1.140744 1.196048 0.285185 6 1 0 1.828091 0.005638 -1.274774 7 1 0 1.387271 2.130005 -0.184750 8 1 0 0.773344 1.265333 1.288388 9 6 0 -1.139595 1.197090 -0.285203 10 1 0 -1.385201 2.131309 0.184690 11 1 0 -0.772150 1.265967 -1.288419 12 6 0 -1.411010 0.031261 0.283542 13 6 0 -0.820646 -1.226754 -0.229778 14 1 0 -1.828047 0.007376 1.274815 15 1 0 -1.275198 -2.115850 0.186824 16 1 0 -0.837298 -1.286282 -1.310017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081974 0.000000 3 H 1.082006 1.766484 0.000000 4 C 1.481432 2.153566 2.145818 0.000000 5 C 2.445404 3.349162 2.703541 1.325254 0.000000 6 H 2.191277 2.448933 3.055560 1.075692 2.079181 7 H 3.430342 4.248576 3.770248 2.102525 1.074193 8 H 2.708714 3.723786 2.553294 2.098511 1.070608 9 C 3.159409 4.100563 3.552332 2.804995 2.350594 10 H 4.018002 5.025286 4.229161 3.529017 2.695406 11 H 3.325004 4.103850 3.981996 2.702578 2.477960 12 C 2.561726 3.470064 2.800173 2.878459 2.805028 13 C 1.703275 2.275647 2.262570 2.561754 3.159463 14 H 3.102643 4.033263 2.962143 3.594523 3.347541 15 H 2.275646 2.575631 2.530954 3.470086 4.100624 16 H 2.262580 2.530970 3.108799 2.800207 3.552363 6 7 8 9 10 6 H 0.000000 7 H 2.428046 0.000000 8 H 3.044524 1.815131 0.000000 9 C 3.347531 2.695454 2.477939 0.000000 10 H 4.119922 2.796979 2.574370 1.074192 0.000000 11 H 2.889614 2.574441 3.004744 1.070608 1.815131 12 C 3.594548 3.529080 2.702601 1.325253 2.102532 13 C 3.102678 4.018054 3.325077 2.445367 3.430320 14 H 4.457325 4.119970 2.889615 2.079193 2.428080 15 H 4.033284 5.025345 4.103945 3.349144 4.248584 16 H 2.962194 4.229178 3.982037 2.703472 3.770183 11 12 13 14 15 11 H 0.000000 12 C 2.098500 0.000000 13 C 2.708640 1.481428 0.000000 14 H 3.044526 1.075692 2.191286 0.000000 15 H 3.723720 2.153575 1.081973 2.448971 0.000000 16 H 2.553172 2.145808 1.082006 3.055567 1.766486 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): 4.5684622 3.9797336 2.4425399 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 231.4909590557 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=4687356. SCF Done: E(RHF) = -231.652563162 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-14 2.75D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023343805 -0.001370989 -0.004833620 2 1 -0.001014981 0.000129050 0.000056939 3 1 -0.000752874 0.000054138 -0.000415094 4 6 -0.000558689 0.001134836 -0.001784944 5 6 0.030171007 0.000313879 0.006258882 6 1 0.000689632 -0.000303478 0.000184676 7 1 0.003349846 -0.000055362 0.000802912 8 1 0.000253251 0.000091097 -0.000517871 9 6 -0.030172860 0.000346479 -0.006257952 10 1 -0.003349981 -0.000052120 -0.000802153 11 1 -0.000253357 0.000092320 0.000517921 12 6 0.000558930 0.001135295 0.001780799 13 6 0.023345380 -0.001393527 0.004835685 14 1 -0.000690134 -0.000302703 -0.000185040 15 1 0.001015231 0.000128258 -0.000056430 16 1 0.000753403 0.000052828 0.000415290 ------------------------------------------------------------------- Cartesian Forces: Max 0.030172860 RMS 0.008008487 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 2.19935 # 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 0.801399 -1.228278 0.226032 2 1 0 1.263417 -2.116140 -0.186336 3 1 0 0.828528 -1.286190 1.306661 4 6 0 1.410671 0.030592 -0.284942 5 6 0 1.166147 1.196242 0.290255 6 1 0 1.835359 0.002050 -1.272863 7 1 0 1.423391 2.129049 -0.176308 8 1 0 0.776904 1.266825 1.285001 9 6 0 -1.164999 1.197311 -0.290272 10 1 0 -1.421323 2.130388 0.176256 11 1 0 -0.775711 1.267472 -1.285031 12 6 0 -1.410640 0.031918 0.284965 13 6 0 -0.802581 -1.227525 -0.226033 14 1 0 -1.835321 0.003797 1.272900 15 1 0 -1.265429 -2.114959 0.186322 16 1 0 -0.829776 -1.285386 -1.306662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082500 0.000000 3 H 1.082519 1.762664 0.000000 4 C 1.488980 2.154034 2.146160 0.000000 5 C 2.452645 3.347906 2.703616 1.322643 0.000000 6 H 2.197605 2.448343 3.054049 1.075715 2.077805 7 H 3.438080 4.248213 3.770533 2.101305 1.074236 8 H 2.710638 3.721018 2.553629 2.096343 1.070520 9 C 3.164929 4.109375 3.562601 2.827603 2.402344 10 H 4.027854 5.037092 4.244132 3.555565 2.753294 11 H 3.316528 4.100488 3.976385 2.703760 2.501482 12 C 2.546504 3.462204 2.791979 2.878297 2.827634 13 C 1.666468 2.249346 2.238997 2.546530 3.164978 14 H 3.092933 4.028111 2.959949 3.600563 3.375845 15 H 2.249346 2.556157 2.515288 3.462223 4.109430 16 H 2.239005 2.515301 3.095065 2.792009 3.562630 6 7 8 9 10 6 H 0.000000 7 H 2.428224 0.000000 8 H 3.043460 1.815709 0.000000 9 C 3.375838 2.753341 2.501461 0.000000 10 H 4.151596 2.866479 2.609073 1.074236 0.000000 11 H 2.901573 2.609143 3.002612 1.070520 1.815709 12 C 3.600587 3.555624 2.703779 1.322641 2.101311 13 C 3.092966 4.027904 3.316591 2.452612 3.438060 14 H 4.467080 4.151639 2.901570 2.077816 2.428253 15 H 4.028131 5.037148 4.100571 3.347890 4.248220 16 H 2.959996 4.244152 3.976421 2.703555 3.770475 11 12 13 14 15 11 H 0.000000 12 C 2.096334 0.000000 13 C 2.710573 1.488976 0.000000 14 H 3.043462 1.075714 2.197613 0.000000 15 H 3.720960 2.154042 1.082499 2.448378 0.000000 16 H 2.553522 2.146152 1.082519 3.054056 1.762665 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): 4.5668151 3.9527020 2.4317439 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 231.3479177898 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=4687356. SCF Done: E(RHF) = -231.657536270 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 2.82D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017523898 -0.000353141 -0.003580714 2 1 -0.000874295 0.000098535 0.000060118 3 1 -0.000708370 0.000120780 -0.000313305 4 6 -0.000236126 0.000335074 -0.001520664 5 6 0.027681568 0.000158727 0.005585965 6 1 0.000683065 -0.000393583 0.000204429 7 1 0.003578056 -0.000181104 0.000855719 8 1 0.000559828 0.000206148 -0.000394724 9 6 -0.027683283 0.000188457 -0.005585159 10 1 -0.003578381 -0.000177629 -0.000855099 11 1 -0.000559770 0.000207495 0.000394785 12 6 0.000235751 0.000335712 0.001517107 13 6 0.017526086 -0.000370075 0.003582496 14 1 -0.000683626 -0.000392847 -0.000204743 15 1 0.000874516 0.000097849 -0.000059680 16 1 0.000708879 0.000119602 0.000313468 ------------------------------------------------------------------- Cartesian Forces: Max 0.027683283 RMS 0.006880650 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 2.51334 # 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 0.786555 -1.228236 0.223085 2 1 0 1.254451 -2.115265 -0.185479 3 1 0 0.821053 -1.284367 1.303960 4 6 0 1.410725 0.030655 -0.286288 5 6 0 1.192690 1.196266 0.295383 6 1 0 1.843481 -0.002847 -1.270574 7 1 0 1.466356 2.126758 -0.166585 8 1 0 0.784334 1.269664 1.282227 9 6 0 -1.191544 1.197364 -0.295400 10 1 0 -1.464292 2.128139 0.166539 11 1 0 -0.783139 1.270326 -1.282256 12 6 0 -1.410695 0.031982 0.286308 13 6 0 -0.787735 -1.227497 -0.223084 14 1 0 -1.843450 -0.001092 1.270608 15 1 0 -1.256461 -2.114092 0.185470 16 1 0 -0.822295 -1.283575 -1.303960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082900 0.000000 3 H 1.082881 1.759732 0.000000 4 C 1.494609 2.153964 2.146133 0.000000 5 C 2.459346 3.346832 2.703494 1.320806 0.000000 6 H 2.202201 2.446773 3.052192 1.075741 2.076926 7 H 3.445280 4.247355 3.770237 2.100254 1.074301 8 H 2.713170 3.719263 2.554387 2.094695 1.070515 9 C 3.172576 4.119282 3.573162 2.851858 2.456338 10 H 4.041629 5.051926 4.261657 3.587508 2.818607 11 H 3.312523 4.100844 3.973462 2.709571 2.529492 12 C 2.533783 3.454888 2.783718 2.878937 2.851886 13 C 1.636294 2.227122 2.218851 2.533805 3.172620 14 H 3.085468 4.023295 2.957614 3.607574 3.406300 15 H 2.227121 2.538165 2.501105 3.454906 4.119331 16 H 2.218857 2.501116 3.082505 2.783745 3.573188 6 7 8 9 10 6 H 0.000000 7 H 2.428216 0.000000 8 H 3.042674 1.816265 0.000000 9 C 3.406295 2.818652 2.529472 0.000000 10 H 4.189004 2.949520 2.652934 1.074300 0.000000 11 H 2.918945 2.653003 3.005585 1.070515 1.816265 12 C 3.607596 3.587564 2.709587 1.320805 2.100260 13 C 3.085498 4.041676 3.312578 2.459317 3.445261 14 H 4.477842 4.189043 2.918939 2.076935 2.428241 15 H 4.023314 5.051978 4.100917 3.346818 4.247361 16 H 2.957657 4.261679 3.973493 2.703441 3.770188 11 12 13 14 15 11 H 0.000000 12 C 2.094687 0.000000 13 C 2.713114 1.494605 0.000000 14 H 3.042676 1.075741 2.202208 0.000000 15 H 3.719212 2.153971 1.082899 2.446804 0.000000 16 H 2.554293 2.146126 1.082881 3.052199 1.759733 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): 4.5674114 3.9155293 2.4179550 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 231.1282557142 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=4687356. SCF Done: E(RHF) = -231.661865954 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.66D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011833521 0.000424275 -0.002224098 2 1 -0.000641338 0.000082543 0.000093133 3 1 -0.000564562 0.000180477 -0.000194709 4 6 0.000386561 -0.000131167 -0.001182130 5 6 0.024978744 -0.000093217 0.004762452 6 1 0.000647225 -0.000436680 0.000207034 7 1 0.003565540 -0.000322372 0.000842516 8 1 0.000794811 0.000285916 -0.000280987 9 6 -0.024980453 -0.000066530 -0.004761772 10 1 -0.003566057 -0.000318909 -0.000842026 11 1 -0.000794631 0.000287344 0.000281062 12 6 -0.000387184 -0.000130039 0.001179157 13 6 0.011836094 0.000412797 0.002225594 14 1 -0.000647814 -0.000436009 -0.000207310 15 1 0.000641536 0.000082054 -0.000092758 16 1 0.000565050 0.000179518 0.000194842 ------------------------------------------------------------------- Cartesian Forces: Max 0.024980453 RMS 0.005806612 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 2.82722 # 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 0.775477 -1.227444 0.221181 2 1 0 1.247371 -2.114320 -0.183882 3 1 0 0.814578 -1.281506 1.302246 4 6 0 1.411639 0.030284 -0.287457 5 6 0 1.220232 1.195999 0.300401 6 1 0 1.852287 -0.008795 -1.268056 7 1 0 1.514655 2.122865 -0.156192 8 1 0 0.795733 1.273712 1.280145 9 6 0 -1.219088 1.197126 -0.300417 10 1 0 -1.512598 2.124293 0.156152 11 1 0 -0.794535 1.274394 -1.280173 12 6 0 -1.411609 0.031612 0.287473 13 6 0 -0.776654 -1.226716 -0.221178 14 1 0 -1.852264 -0.007030 1.268086 15 1 0 -1.249379 -2.113151 0.183878 16 1 0 -0.815813 -1.280726 -1.302244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083193 0.000000 3 H 1.083122 1.757687 0.000000 4 C 1.498431 2.153378 2.145793 0.000000 5 C 2.465190 3.345666 2.703014 1.319509 0.000000 6 H 2.205097 2.444298 3.050096 1.075766 2.076313 7 H 3.451575 4.245697 3.769203 2.099224 1.074357 8 H 2.716174 3.718348 2.555383 2.093521 1.070578 9 C 3.182593 4.130700 3.584403 2.877919 2.512224 10 H 4.058776 5.069408 4.281209 3.623924 2.889792 11 H 3.313336 4.105438 3.973759 2.720386 2.561962 12 C 2.524473 3.449258 2.776680 2.881194 2.877943 13 C 1.613937 2.210410 2.203598 2.524493 3.182632 14 H 3.080657 4.019530 2.955927 3.615822 3.438594 15 H 2.210410 2.523690 2.490442 3.449273 4.130743 16 H 2.203603 2.490450 3.072709 2.776704 3.584427 6 7 8 9 10 6 H 0.000000 7 H 2.427800 0.000000 8 H 3.042114 1.816858 0.000000 9 C 3.438592 2.889835 2.561942 0.000000 10 H 4.230943 3.043324 2.704670 1.074356 0.000000 11 H 2.941494 2.704736 3.013998 1.070579 1.816858 12 C 3.615843 3.623976 2.720398 1.319508 2.099228 13 C 3.080684 4.058819 3.313384 2.465165 3.451558 14 H 4.489512 4.230977 2.941485 2.076320 2.427820 15 H 4.019547 5.069454 4.105500 3.345654 4.245703 16 H 2.955966 4.281232 3.973785 2.702969 3.769162 11 12 13 14 15 11 H 0.000000 12 C 2.093514 0.000000 13 C 2.716126 1.498427 0.000000 14 H 3.042115 1.075766 2.205102 0.000000 15 H 3.718305 2.153384 1.083193 2.444325 0.000000 16 H 2.555304 2.145788 1.083122 3.050103 1.757688 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): 4.5705517 3.8675189 2.4008912 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 230.8126140732 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=4687356. SCF Done: E(RHF) = -231.665607203 A.U. after 11 cycles Convg = 0.1817D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 2.42D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007261575 0.000924487 -0.001068150 2 1 -0.000405132 0.000074765 0.000139264 3 1 -0.000400430 0.000226158 -0.000090698 4 6 0.001204803 -0.000350973 -0.000833194 5 6 0.022287641 -0.000327076 0.003901180 6 1 0.000595300 -0.000437662 0.000191501 7 1 0.003344182 -0.000443117 0.000773866 8 1 0.000949455 0.000322071 -0.000183928 9 6 -0.022289351 -0.000303392 -0.003900618 10 1 -0.003344854 -0.000439884 -0.000773498 11 1 -0.000949204 0.000323529 0.000184016 12 6 -0.001205441 -0.000349152 0.000830774 13 6 0.007264289 0.000917401 0.001069375 14 1 -0.000595882 -0.000437067 -0.000191747 15 1 0.000405309 0.000074480 -0.000138948 16 1 0.000400891 0.000225431 0.000090805 ------------------------------------------------------------------- Cartesian Forces: Max 0.022289351 RMS 0.004929129 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 = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 3.14109 # 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 0.767878 -1.226017 0.220319 2 1 0 1.242477 -2.113282 -0.181304 3 1 0 0.809429 -1.277621 1.301574 4 6 0 1.413796 0.029621 -0.288374 5 6 0 1.248372 1.195409 0.305118 6 1 0 1.861548 -0.015425 -1.265518 7 1 0 1.565814 2.117424 -0.145885 8 1 0 0.810804 1.278609 1.278773 9 6 0 -1.247230 1.196566 -0.305133 10 1 0 -1.563766 2.118901 0.145850 11 1 0 -0.809603 1.279313 -1.278801 12 6 0 -1.413768 0.030952 0.288388 13 6 0 -0.769051 -1.225296 -0.220315 14 1 0 -1.861534 -0.013652 1.265545 15 1 0 -1.244482 -2.112116 0.181305 16 1 0 -0.810657 -1.276851 -1.301570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083413 0.000000 3 H 1.083283 1.756356 0.000000 4 C 1.500869 2.152405 2.145245 0.000000 5 C 2.470096 3.344260 2.702124 1.318583 0.000000 6 H 2.206663 2.441264 3.047960 1.075789 2.075814 7 H 3.456791 4.243191 3.767437 2.098174 1.074376 8 H 2.719434 3.717942 2.556332 2.092731 1.070697 9 C 3.194631 4.143557 3.596242 2.905702 2.569131 10 H 4.078062 5.088556 4.301642 3.663267 2.964173 11 H 3.318507 4.114029 3.977124 2.736088 2.598287 12 C 2.518766 3.445865 2.771555 2.885788 2.905723 13 C 1.598846 2.199156 2.193282 2.518784 3.194665 14 H 3.078333 4.017052 2.955159 3.625511 3.472141 15 H 2.199156 2.513256 2.483936 3.445879 4.143595 16 H 2.193286 2.483943 3.066112 2.771575 3.596264 6 7 8 9 10 6 H 0.000000 7 H 2.426949 0.000000 8 H 3.041712 1.817498 0.000000 9 C 3.472141 2.964212 2.598268 0.000000 10 H 4.275522 3.143149 2.761918 1.074376 0.000000 11 H 2.968429 2.761979 3.027690 1.070698 1.817498 12 C 3.625530 3.663313 2.736098 1.318582 2.098177 13 C 3.078358 4.078101 3.318546 2.470074 3.456777 14 H 4.501959 4.275551 2.968419 2.075820 2.426967 15 H 4.017068 5.088598 4.114081 3.344250 4.243196 16 H 2.955195 4.301665 3.977146 2.702087 3.767404 11 12 13 14 15 11 H 0.000000 12 C 2.092726 0.000000 13 C 2.719395 1.500866 0.000000 14 H 3.041713 1.075789 2.206667 0.000000 15 H 3.717906 2.152410 1.083413 2.441287 0.000000 16 H 2.556266 2.145241 1.083283 3.047966 1.756357 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): 4.5761962 3.8102094 2.3809040 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 230.4037853357 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=4687356. SCF Done: E(RHF) = -231.668859561 A.U. after 10 cycles Convg = 0.9554D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 2.16D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004234235 0.001202470 -0.000267980 2 1 -0.000233722 0.000068335 0.000181775 3 1 -0.000275265 0.000254395 -0.000018695 4 6 0.002016554 -0.000437396 -0.000525978 5 6 0.019756424 -0.000493790 0.003099602 6 1 0.000539099 -0.000412769 0.000163976 7 1 0.002993244 -0.000512678 0.000668465 8 1 0.001027868 0.000319738 -0.000108936 9 6 -0.019758091 -0.000472925 -0.003099147 10 1 -0.002994000 -0.000509808 -0.000668206 11 1 -0.001027591 0.000321173 0.000109034 12 6 -0.002017123 -0.000434875 0.000524052 13 6 0.004236915 0.001198323 0.000268966 14 1 -0.000539651 -0.000412246 -0.000164196 15 1 0.000233877 0.000068197 -0.000181513 16 1 0.000275697 0.000253856 0.000018780 ------------------------------------------------------------------- Cartesian Forces: Max 0.019758091 RMS 0.004260954 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 3.45509 # 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 0.762809 -1.224070 0.220309 2 1 0 1.239243 -2.112201 -0.177686 3 1 0 0.805277 -1.272816 1.301778 4 6 0 1.417363 0.028754 -0.289016 5 6 0 1.276743 1.194522 0.309404 6 1 0 1.871075 -0.022462 -1.263132 7 1 0 1.617524 2.110747 -0.136280 8 1 0 0.828973 1.283929 1.278039 9 6 0 -1.275604 1.195708 -0.309419 10 1 0 -1.615488 2.112275 0.136249 11 1 0 -0.827767 1.284658 -1.278065 12 6 0 -1.417336 0.030089 0.289027 13 6 0 -0.763978 -1.223354 -0.220304 14 1 0 -1.871071 -0.020679 1.263155 15 1 0 -1.241245 -2.111037 0.177691 16 1 0 -0.806497 -1.272055 -1.301773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.083400 1.755480 0.000000 4 C 1.502472 2.151234 2.144612 0.000000 5 C 2.474197 3.342616 2.700897 1.317913 0.000000 6 H 2.207423 2.438117 3.045994 1.075816 2.075367 7 H 3.461026 4.240059 3.765138 2.097162 1.074354 8 H 2.722724 3.717682 2.556966 2.092206 1.070861 9 C 3.207969 4.157412 3.608273 2.935008 2.626294 10 H 4.098116 5.108252 4.321736 3.704065 3.039285 11 H 3.326976 4.125774 3.982850 2.756106 2.637640 12 C 2.516081 3.444509 2.768255 2.893035 2.935026 13 C 1.589093 2.191976 2.186719 2.516097 3.207998 14 H 3.077823 4.015537 2.955026 3.636685 3.506435 15 H 2.191976 2.505817 2.480814 3.444521 4.157444 16 H 2.186723 2.480820 3.062073 2.768273 3.608293 6 7 8 9 10 6 H 0.000000 7 H 2.425833 0.000000 8 H 3.041411 1.818169 0.000000 9 C 3.506437 3.039320 2.637622 0.000000 10 H 4.321052 3.244479 2.822274 1.074353 0.000000 11 H 2.998755 2.822329 3.046055 1.070862 1.818169 12 C 3.636702 3.704106 2.756114 1.317912 2.097165 13 C 3.077846 4.098151 3.327009 2.474179 3.461014 14 H 4.515062 4.321076 2.998744 2.075372 2.425847 15 H 4.015552 5.108288 4.125817 3.342607 4.240064 16 H 2.955058 4.321759 3.982869 2.700867 3.765111 11 12 13 14 15 11 H 0.000000 12 C 2.092202 0.000000 13 C 2.722692 1.502469 0.000000 14 H 3.041412 1.075816 2.207426 0.000000 15 H 3.717652 2.151238 1.083590 2.438136 0.000000 16 H 2.556911 2.144608 1.083400 3.045999 1.755481 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): 4.5841283 3.7464514 2.3587677 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 229.9240148924 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=4687356. SCF Done: E(RHF) = -231.671710797 A.U. after 10 cycles Convg = 0.8823D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.98D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002509794 0.001349910 0.000216353 2 1 -0.000139648 0.000060666 0.000213337 3 1 -0.000203954 0.000268070 0.000023827 4 6 0.002643744 -0.000475687 -0.000284890 5 6 0.017448614 -0.000600547 0.002410095 6 1 0.000483780 -0.000379452 0.000133621 7 1 0.002600212 -0.000527841 0.000548664 8 1 0.001045435 0.000293517 -0.000057051 9 6 -0.017450199 -0.000582250 -0.002409732 10 1 -0.002600979 -0.000525377 -0.000548492 11 1 -0.001045163 0.000294885 0.000057152 12 6 -0.002644252 -0.000472637 0.000283386 13 6 0.002512358 0.001347473 -0.000215566 14 1 -0.000484291 -0.000378994 -0.000133816 15 1 0.000139780 0.000060603 -0.000213125 16 1 0.000204356 0.000267661 -0.000023762 ------------------------------------------------------------------- Cartesian Forces: Max 0.017450199 RMS 0.003737252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 3.76922 # 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 0.759279 -1.221661 0.220953 2 1 0 1.236887 -2.111137 -0.173037 3 1 0 0.801542 -1.267178 1.302664 4 6 0 1.422275 0.027707 -0.289396 5 6 0 1.305147 1.193373 0.313206 6 1 0 1.880725 -0.029803 -1.260977 7 1 0 1.668359 2.103196 -0.127734 8 1 0 0.849644 1.289352 1.277815 9 6 0 -1.304010 1.194589 -0.313220 10 1 0 -1.666335 2.104772 0.127706 11 1 0 -0.848432 1.290107 -1.277839 12 6 0 -1.422248 0.029048 0.289405 13 6 0 -0.760444 -1.220948 -0.220946 14 1 0 -1.880731 -0.028011 1.260997 15 1 0 -1.238886 -2.109974 0.173046 16 1 0 -0.802754 -1.266423 -1.302657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083746 0.000000 3 H 1.083492 1.754846 0.000000 4 C 1.503643 2.150015 2.143990 0.000000 5 C 2.477674 3.340790 2.699436 1.317431 0.000000 6 H 2.207779 2.435179 3.044337 1.075850 2.074970 7 H 3.464489 4.236605 3.762556 2.096269 1.074304 8 H 2.725859 3.717291 2.557103 2.091842 1.071058 9 C 3.221920 4.171766 3.620045 2.965605 2.683303 10 H 4.117943 5.127673 4.340621 3.745355 3.113642 11 H 3.337678 4.139759 3.990128 2.779709 2.679307 12 C 2.515556 3.444596 2.766250 2.902813 2.965620 13 C 1.582667 2.187250 2.182505 2.515569 3.221945 14 H 3.078335 4.014400 2.954972 3.649201 3.541173 15 H 2.187250 2.499845 2.479858 3.444607 4.171793 16 H 2.182508 2.479863 3.059651 2.766266 3.620063 6 7 8 9 10 6 H 0.000000 7 H 2.424670 0.000000 8 H 3.041178 1.818847 0.000000 9 C 3.541175 3.113671 2.679291 0.000000 10 H 4.366519 3.344463 2.884062 1.074304 0.000000 11 H 3.031624 2.884110 3.068360 1.071058 1.818847 12 C 3.649216 3.745389 2.779714 1.317430 2.096272 13 C 3.078355 4.117973 3.337705 2.477660 3.464479 14 H 4.528676 4.366538 3.031612 2.074974 2.424681 15 H 4.014413 5.127704 4.139794 3.340784 4.236609 16 H 2.955001 4.340643 3.990143 2.699412 3.762535 11 12 13 14 15 11 H 0.000000 12 C 2.091839 0.000000 13 C 2.725832 1.503640 0.000000 14 H 3.041179 1.075850 2.207781 0.000000 15 H 3.717267 2.150018 1.083746 2.435195 0.000000 16 H 2.557059 2.143987 1.083492 3.044342 1.754847 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): 4.5941781 3.6789761 2.3352901 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 229.4005319041 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=4687356. SCF Done: E(RHF) = -231.674221667 A.U. after 10 cycles Convg = 0.8188D-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 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.83D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001602946 0.001430517 0.000504156 2 1 -0.000098642 0.000052963 0.000235563 3 1 -0.000172433 0.000273333 0.000047937 4 6 0.003012831 -0.000502385 -0.000109082 5 6 0.015372123 -0.000668503 0.001840955 6 1 0.000428976 -0.000347429 0.000106352 7 1 0.002223605 -0.000506948 0.000432601 8 1 0.001021547 0.000257846 -0.000024254 9 6 -0.015373605 -0.000652514 -0.001840673 10 1 -0.002224330 -0.000504866 -0.000432497 11 1 -0.001021294 0.000259121 0.000024351 12 6 -0.003013316 -0.000499049 0.000107927 13 6 0.001605369 0.001429009 -0.000503532 14 1 -0.000429446 -0.000347030 -0.000106520 15 1 0.000098751 0.000052927 -0.000235398 16 1 0.000172810 0.000273009 -0.000047888 ------------------------------------------------------------------- Cartesian Forces: Max 0.015373605 RMS 0.003299956 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 4.08343 # 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 0.756594 -1.218810 0.222141 2 1 0 1.234828 -2.110117 -0.167322 3 1 0 0.797726 -1.260712 1.304122 4 6 0 1.428321 0.026475 -0.289547 5 6 0 1.333490 1.191985 0.316514 6 1 0 1.890338 -0.037456 -1.259081 7 1 0 1.717680 2.095033 -0.120405 8 1 0 0.872340 1.294701 1.277982 9 6 0 -1.332357 1.193230 -0.316527 10 1 0 -1.715670 2.096656 0.120380 11 1 0 -0.871122 1.295485 -1.278005 12 6 0 -1.428295 0.027822 0.289554 13 6 0 -0.757754 -1.218100 -0.222133 14 1 0 -1.890354 -0.035656 1.259097 15 1 0 -1.236826 -2.108955 0.167334 16 1 0 -0.798930 -1.259964 -1.304113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083890 0.000000 3 H 1.083572 1.754336 0.000000 4 C 1.504585 2.148815 2.143427 0.000000 5 C 2.480655 3.338818 2.697801 1.317086 0.000000 6 H 2.207938 2.432602 3.043051 1.075892 2.074633 7 H 3.467359 4.233041 3.759869 2.095536 1.074242 8 H 2.728724 3.716597 2.556636 2.091569 1.071276 9 C 3.236018 4.186264 3.631196 2.997230 2.739978 10 H 4.136999 5.146373 4.357789 3.786604 3.186577 11 H 3.349862 4.155330 3.998321 2.806220 2.722777 12 C 2.516421 3.445540 2.764930 2.914724 2.997242 13 C 1.578173 2.183823 2.179630 2.516433 3.236039 14 H 3.079198 4.013082 2.954414 3.662753 3.576134 15 H 2.183823 2.494207 2.480162 3.445549 4.186285 16 H 2.179633 2.480166 3.058137 2.764944 3.631212 6 7 8 9 10 6 H 0.000000 7 H 2.423614 0.000000 8 H 3.040995 1.819510 0.000000 9 C 3.576137 3.186602 2.722764 0.000000 10 H 4.411421 3.441782 2.946348 1.074242 0.000000 11 H 3.066390 2.946389 3.093983 1.071276 1.819510 12 C 3.662766 3.786632 2.806224 1.317085 2.095538 13 C 3.079215 4.137024 3.349884 2.480643 3.467351 14 H 4.542560 4.411436 3.066380 2.074636 2.423623 15 H 4.013093 5.146398 4.155357 3.338814 4.233044 16 H 2.954439 4.357808 3.998334 2.697783 3.759853 11 12 13 14 15 11 H 0.000000 12 C 2.091566 0.000000 13 C 2.728704 1.504583 0.000000 14 H 3.040996 1.075892 2.207940 0.000000 15 H 3.716578 2.148818 1.083890 2.432615 0.000000 16 H 2.556602 2.143425 1.083572 3.043055 1.754336 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): 4.6062638 3.6098195 2.3111235 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 228.8560527336 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=4687356. SCF Done: E(RHF) = -231.676435527 A.U. after 10 cycles Convg = 0.7650D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.76D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128180 0.001468713 0.000692450 2 1 -0.000083122 0.000046860 0.000252783 3 1 -0.000162620 0.000275133 0.000062537 4 6 0.003138753 -0.000523156 0.000013964 5 6 0.013515028 -0.000710518 0.001379945 6 1 0.000373004 -0.000318915 0.000083584 7 1 0.001888825 -0.000469483 0.000329758 8 1 0.000973294 0.000221728 -0.000004644 9 6 -0.013516399 -0.000696586 -0.001379731 10 1 -0.001889482 -0.000467735 -0.000329701 11 1 -0.000973067 0.000222895 0.000004733 12 6 -0.003139243 -0.000519766 -0.000014835 13 6 0.001130453 0.001467708 -0.000691958 14 1 -0.000373432 -0.000318573 -0.000083725 15 1 0.000083212 0.000046828 -0.000252659 16 1 0.000162976 0.000274865 -0.000062501 ------------------------------------------------------------------- Cartesian Forces: Max 0.013516399 RMS 0.002918545 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.39768 # 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 0.754345 -1.215528 0.223851 2 1 0 1.232780 -2.109141 -0.160434 3 1 0 0.793482 -1.253357 1.306127 4 6 0 1.435237 0.025045 -0.289497 5 6 0 1.361728 1.190371 0.319339 6 1 0 1.899699 -0.045457 -1.257457 7 1 0 1.765299 2.086415 -0.114357 8 1 0 0.896732 1.299912 1.278455 9 6 0 -1.360597 1.191645 -0.319353 10 1 0 -1.763303 2.088083 0.114333 11 1 0 -0.895509 1.300724 -1.278476 12 6 0 -1.435213 0.026400 0.289502 13 6 0 -0.755500 -1.214820 -0.223842 14 1 0 -1.899726 -0.043648 1.257471 15 1 0 -1.234776 -2.107979 0.160449 16 1 0 -0.794676 -1.252616 -1.306118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083644 1.753896 0.000000 4 C 1.505378 2.147649 2.142937 0.000000 5 C 2.483220 3.336703 2.696008 1.316841 0.000000 6 H 2.207980 2.430438 3.042154 1.075938 2.074361 7 H 3.469761 4.229466 3.757163 2.094961 1.074177 8 H 2.731282 3.715504 2.555505 2.091350 1.071505 9 C 3.250005 4.200720 3.641466 3.029610 2.796244 10 H 4.155045 5.164175 4.372956 3.827514 3.257873 11 H 3.363113 4.172147 4.007018 2.835103 2.767726 12 C 2.518106 3.446906 2.763763 2.928263 3.029619 13 C 1.574821 2.181076 2.177530 2.518115 3.250022 14 H 3.079897 4.011149 2.952818 3.676929 3.611091 15 H 2.181076 2.488333 2.481288 3.446914 4.200737 16 H 2.177532 2.481292 3.057135 2.763774 3.641480 6 7 8 9 10 6 H 0.000000 7 H 2.422730 0.000000 8 H 3.040857 1.820143 0.000000 9 C 3.611093 3.257892 2.767715 0.000000 10 H 4.455490 3.536006 3.008684 1.074177 0.000000 11 H 3.102552 3.008718 3.122503 1.071505 1.820143 12 C 3.676939 3.827537 2.835106 1.316840 2.094962 13 C 3.079912 4.155065 3.363130 2.483212 3.469755 14 H 4.556369 4.455501 3.102543 2.074363 2.422736 15 H 4.011158 5.164195 4.172168 3.336700 4.229469 16 H 2.952839 4.372973 4.007028 2.695994 3.757152 11 12 13 14 15 11 H 0.000000 12 C 2.091348 0.000000 13 C 2.731266 1.505376 0.000000 14 H 3.040858 1.075938 2.207982 0.000000 15 H 3.715490 2.147651 1.084029 2.430448 0.000000 16 H 2.555479 2.142935 1.083644 3.042158 1.753897 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): 4.6203162 3.5403694 2.2867424 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 228.3065437762 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=4687356. SCF Done: E(RHF) = -231.678387171 A.U. after 10 cycles Convg = 0.7203D-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= 2.14D+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= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.77D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866638 0.001470216 0.000832746 2 1 -0.000076425 0.000042882 0.000267784 3 1 -0.000162626 0.000275626 0.000072054 4 6 0.003076224 -0.000534118 0.000098842 5 6 0.011861447 -0.000732100 0.001010326 6 1 0.000315275 -0.000292933 0.000064590 7 1 0.001600783 -0.000427206 0.000242649 8 1 0.000913169 0.000189038 0.000006810 9 6 -0.011862702 -0.000719993 -0.001010168 10 1 -0.001601362 -0.000425738 -0.000242623 11 1 -0.000912969 0.000190095 -0.000006733 12 6 -0.003076726 -0.000530853 -0.000099487 13 6 0.000868747 0.001469493 -0.000832363 14 1 -0.000315661 -0.000292648 -0.000064704 15 1 0.000076501 0.000042846 -0.000267694 16 1 0.000162965 0.000275394 -0.000072027 ------------------------------------------------------------------- Cartesian Forces: Max 0.011862702 RMS 0.002579336 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.71194 # 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 0.752306 -1.211838 0.226108 2 1 0 1.230657 -2.108196 -0.152220 3 1 0 0.788576 -1.245023 1.308705 4 6 0 1.442753 0.023415 -0.289270 5 6 0 1.389835 1.188543 0.321702 6 1 0 1.908543 -0.053819 -1.256134 7 1 0 1.811222 2.077427 -0.109618 8 1 0 0.922626 1.304973 1.279190 9 6 0 -1.388707 1.189846 -0.321715 10 1 0 -1.809240 2.079140 0.109595 11 1 0 -0.921397 1.305815 -1.279209 12 6 0 -1.442730 0.024777 0.289274 13 6 0 -0.753457 -1.211131 -0.226099 14 1 0 -1.908581 -0.052002 1.256144 15 1 0 -1.232650 -2.107036 0.152237 16 1 0 -0.789760 -1.244288 -1.308694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083712 1.753512 0.000000 4 C 1.506048 2.146516 2.142523 0.000000 5 C 2.485440 3.334431 2.694054 1.316667 0.000000 6 H 2.207925 2.428707 3.041658 1.075988 2.074148 7 H 3.471784 4.225910 3.754480 2.094520 1.074113 8 H 2.733556 3.713966 2.553687 2.091170 1.071738 9 C 3.263761 4.215077 3.650673 3.062479 2.852066 10 H 4.172005 5.181052 4.385951 3.867888 3.327496 11 H 3.377253 4.190096 4.015977 2.865961 2.813976 12 C 2.520197 3.448404 2.762310 2.942912 3.062487 13 C 1.572200 2.178736 2.175922 2.520204 3.263774 14 H 3.080018 4.008271 2.949698 3.691264 3.645775 15 H 2.178736 2.482051 2.483111 3.448410 4.215090 16 H 2.175923 2.483114 3.056456 2.762320 3.650684 6 7 8 9 10 6 H 0.000000 7 H 2.422020 0.000000 8 H 3.040759 1.820735 0.000000 9 C 3.645778 3.327511 2.813967 0.000000 10 H 4.498515 3.627093 3.070892 1.074113 0.000000 11 H 3.139696 3.070918 3.153700 1.071738 1.820735 12 C 3.691272 3.867906 2.865963 1.316667 2.094521 13 C 3.080030 4.172021 3.377266 2.485433 3.471779 14 H 4.569680 4.498523 3.139688 2.074150 2.422026 15 H 4.008279 5.181067 4.190112 3.334428 4.225912 16 H 2.949715 4.385965 4.015986 2.694044 3.754471 11 12 13 14 15 11 H 0.000000 12 C 2.091168 0.000000 13 C 2.733544 1.506047 0.000000 14 H 3.040759 1.075988 2.207926 0.000000 15 H 3.713955 2.146518 1.084163 2.428715 0.000000 16 H 2.553668 2.142522 1.083712 3.041661 1.753512 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): 4.6362265 3.4715644 2.2624819 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 227.7624539774 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=4687356. SCF Done: E(RHF) = -231.680106574 A.U. after 10 cycles Convg = 0.6668D-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= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.77D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000712635 0.001438639 0.000944843 2 1 -0.000071705 0.000040906 0.000281087 3 1 -0.000166253 0.000274966 0.000077908 4 6 0.002885496 -0.000532137 0.000158064 5 6 0.010394721 -0.000736995 0.000716572 6 1 0.000256646 -0.000268179 0.000048517 7 1 0.001355786 -0.000385384 0.000170391 8 1 0.000849161 0.000160623 0.000013444 9 6 -0.010395858 -0.000726496 -0.000716459 10 1 -0.001356287 -0.000384149 -0.000170384 11 1 -0.000848988 0.000161573 -0.000013381 12 6 -0.002886002 -0.000529118 -0.000158530 13 6 0.000714565 0.001438075 -0.000944551 14 1 -0.000256991 -0.000267949 -0.000048606 15 1 0.000071770 0.000040866 -0.000281024 16 1 0.000166576 0.000274759 -0.000077890 ------------------------------------------------------------------- Cartesian Forces: Max 0.010395858 RMS 0.002275906 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.02620 # 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 0.750343 -1.207770 0.228959 2 1 0 1.228461 -2.107269 -0.142519 3 1 0 0.782842 -1.235625 1.311888 4 6 0 1.450620 0.021589 -0.288879 5 6 0 1.417795 1.186513 0.323626 6 1 0 1.916574 -0.062528 -1.255148 7 1 0 1.855507 2.068124 -0.106208 8 1 0 0.949922 1.309896 1.280178 9 6 0 -1.416671 1.187844 -0.323639 10 1 0 -1.853538 2.069878 0.106186 11 1 0 -0.948687 1.310767 -1.280196 12 6 0 -1.450599 0.022960 0.288882 13 6 0 -0.751488 -1.207065 -0.228948 14 1 0 -1.916623 -0.060704 1.255156 15 1 0 -1.230453 -2.106110 0.142538 16 1 0 -0.784016 -1.234897 -1.311877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083775 1.753180 0.000000 4 C 1.506608 2.145417 2.142188 0.000000 5 C 2.487377 3.331987 2.691947 1.316543 0.000000 6 H 2.207769 2.427428 3.041575 1.076041 2.073984 7 H 3.473501 4.222371 3.751848 2.094184 1.074052 8 H 2.735605 3.711962 2.551195 2.091022 1.071970 9 C 3.277236 4.229337 3.658689 3.095595 2.907430 10 H 4.187869 5.197031 4.396654 3.907560 3.395473 11 H 3.392238 4.209187 4.025072 2.898510 2.861455 12 C 2.522386 3.449833 2.760224 2.958188 3.095601 13 C 1.570087 2.176703 2.174663 2.522392 3.277246 14 H 3.079212 4.004183 2.944617 3.705285 3.679897 15 H 2.176703 2.475382 2.485656 3.449837 4.229347 16 H 2.174665 2.485658 3.056009 2.760231 3.658698 6 7 8 9 10 6 H 0.000000 7 H 2.421460 0.000000 8 H 3.040697 1.821280 0.000000 9 C 3.679899 3.395484 2.861448 0.000000 10 H 4.540278 3.715122 3.132924 1.074052 0.000000 11 H 3.177465 3.132944 3.187511 1.071970 1.821280 12 C 3.705292 3.907573 2.898511 1.316543 2.094185 13 C 3.079221 4.187881 3.392248 2.487372 3.473497 14 H 4.582033 4.540284 3.177459 2.073985 2.421464 15 H 4.004189 5.197042 4.209199 3.331985 4.222372 16 H 2.944631 4.396665 4.025079 2.691940 3.751842 11 12 13 14 15 11 H 0.000000 12 C 2.091021 0.000000 13 C 2.735596 1.506607 0.000000 14 H 3.040697 1.076041 2.207770 0.000000 15 H 3.711955 2.145418 1.084293 2.427434 0.000000 16 H 2.551181 2.142188 1.083775 3.041577 1.753180 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): 4.6538486 3.4040584 2.2385837 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 227.2306610155 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=4687356. SCF Done: E(RHF) = -231.681620348 A.U. after 10 cycles Convg = 0.6462D-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= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.72D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000616708 0.001380177 0.001033047 2 1 -0.000067213 0.000040745 0.000291851 3 1 -0.000170304 0.000272540 0.000080170 4 6 0.002618170 -0.000516747 0.000200578 5 6 0.009097751 -0.000729414 0.000485757 6 1 0.000198956 -0.000243856 0.000035068 7 1 0.001148030 -0.000346020 0.000111250 8 1 0.000785720 0.000136000 0.000017055 9 6 -0.009098774 -0.000720325 -0.000485678 10 1 -0.001148459 -0.000344978 -0.000111254 11 1 -0.000785572 0.000136852 -0.000017007 12 6 -0.002618668 -0.000514044 -0.000200906 13 6 0.000618450 0.001379700 -0.001032831 14 1 -0.000199259 -0.000243680 -0.000035134 15 1 0.000067270 0.000040702 -0.000291810 16 1 0.000170611 0.000272349 -0.000080158 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098774 RMS 0.002004600 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.34047 # 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 0.748365 -1.203362 0.232439 2 1 0 1.226225 -2.106343 -0.131209 3 1 0 0.776167 -1.225106 1.315700 4 6 0 1.458617 0.019583 -0.288330 5 6 0 1.445595 1.184289 0.325137 6 1 0 1.923506 -0.071541 -1.254537 7 1 0 1.898218 2.058540 -0.104139 8 1 0 0.978575 1.314686 1.281431 9 6 0 -1.444473 1.185647 -0.325150 10 1 0 -1.896262 2.060334 0.104117 11 1 0 -0.977334 1.315588 -1.281448 12 6 0 -1.458597 0.020962 0.288331 13 6 0 -0.749504 -1.202658 -0.232428 14 1 0 -1.923566 -0.069710 1.254543 15 1 0 -1.228215 -2.105184 0.131229 16 1 0 -0.777329 -1.224386 -1.315689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083836 1.752905 0.000000 4 C 1.507068 2.144354 2.141939 0.000000 5 C 2.489096 3.329359 2.689709 1.316454 0.000000 6 H 2.207504 2.426620 3.041911 1.076096 2.073856 7 H 3.474975 4.218833 3.749303 2.093924 1.073993 8 H 2.737507 3.709491 2.548076 2.090904 1.072198 9 C 3.290411 4.243517 3.665428 3.128736 2.962324 10 H 4.202645 5.212149 4.404989 3.946377 3.461837 11 H 3.408079 4.229460 4.034238 2.932536 2.910145 12 C 2.524436 3.451045 2.757235 2.973664 3.128740 13 C 1.568348 2.174948 2.173679 2.524440 3.290419 14 H 3.077187 3.998670 2.937217 3.718547 3.713160 15 H 2.174948 2.468431 2.488987 3.451048 4.243524 16 H 2.173680 2.488989 3.055742 2.757241 3.665435 6 7 8 9 10 6 H 0.000000 7 H 2.421012 0.000000 8 H 3.040667 1.821776 0.000000 9 C 3.713161 3.461845 2.910140 0.000000 10 H 4.580553 3.800192 3.194800 1.073993 0.000000 11 H 3.215545 3.194814 3.223962 1.072198 1.821776 12 C 3.718551 3.946386 2.932537 1.316453 2.093925 13 C 3.077193 4.202654 3.408086 2.489092 3.474972 14 H 4.592979 4.580557 3.215540 2.073857 2.421015 15 H 3.998675 5.212157 4.229468 3.329358 4.218834 16 H 2.937226 4.404998 4.034243 2.689704 3.749299 11 12 13 14 15 11 H 0.000000 12 C 2.090904 0.000000 13 C 2.737501 1.507067 0.000000 14 H 3.040667 1.076096 2.207505 0.000000 15 H 3.709486 2.144355 1.084419 2.426624 0.000000 16 H 2.548067 2.141939 1.083836 3.041912 1.752905 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): 4.6730266 3.3383159 2.2152282 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 226.7159204435 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=4687356. SCF Done: E(RHF) = -231.682952395 A.U. after 10 cycles Convg = 0.6122D-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= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.69D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553639 0.001302368 0.001095679 2 1 -0.000063037 0.000042276 0.000298805 3 1 -0.000172894 0.000267666 0.000078536 4 6 0.002314411 -0.000489089 0.000231713 5 6 0.007953539 -0.000713680 0.000307601 6 1 0.000144434 -0.000219635 0.000024413 7 1 0.000972008 -0.000309873 0.000063761 8 1 0.000724860 0.000114301 0.000018380 9 6 -0.007954457 -0.000705821 -0.000307547 10 1 -0.000972373 -0.000308990 -0.000063768 11 1 -0.000724735 0.000115064 -0.000018344 12 6 -0.002314886 -0.000486730 -0.000231935 13 6 0.000555192 0.001301935 -0.001095525 14 1 -0.000144696 -0.000219508 -0.000024459 15 1 0.000063089 0.000042230 -0.000298779 16 1 0.000173185 0.000267486 -0.000078528 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954457 RMS 0.001762732 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.65474 # 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 0.746311 -1.198650 0.236567 2 1 0 1.223975 -2.105392 -0.118235 3 1 0 0.768491 -1.213454 1.320132 4 6 0 1.466558 0.017419 -0.287622 5 6 0 1.473216 1.181877 0.326270 6 1 0 1.929099 -0.080790 -1.254328 7 1 0 1.939419 2.048701 -0.103395 8 1 0 1.008552 1.319336 1.282971 9 6 0 -1.472097 1.183262 -0.326283 10 1 0 -1.937476 2.050533 0.103374 11 1 0 -1.007307 1.320269 -1.282987 12 6 0 -1.466541 0.018806 0.287623 13 6 0 -0.747445 -1.197948 -0.236555 14 1 0 -1.929170 -0.078954 1.254332 15 1 0 -1.225964 -2.104236 0.118256 16 1 0 -0.769641 -1.212741 -1.320121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084541 0.000000 3 H 1.083893 1.752689 0.000000 4 C 1.507432 2.143330 2.141779 0.000000 5 C 2.490651 3.326536 2.687379 1.316385 0.000000 6 H 2.207117 2.426298 3.042660 1.076155 2.073752 7 H 3.476258 4.215278 3.746886 2.093715 1.073938 8 H 2.739340 3.706554 2.544412 2.090817 1.072419 9 C 3.303277 4.257621 3.670854 3.161706 3.016736 10 H 4.216355 5.226433 4.410938 3.984204 3.526623 11 H 3.424788 4.250932 4.043443 2.967858 2.960043 12 C 2.526167 3.451929 2.753163 2.988976 3.161708 13 C 1.566893 2.173466 2.172920 2.526170 3.303283 14 H 3.073722 3.991581 2.927250 3.730667 3.745294 15 H 2.173466 2.461328 2.493161 3.451932 4.257626 16 H 2.172921 2.493163 3.055615 2.753168 3.670858 6 7 8 9 10 6 H 0.000000 7 H 2.420637 0.000000 8 H 3.040665 1.822223 0.000000 9 C 3.745294 3.526629 2.960040 0.000000 10 H 4.619123 3.882406 3.256560 1.073938 0.000000 11 H 3.253654 3.256570 3.263101 1.072419 1.822223 12 C 3.730670 3.984211 2.967858 1.316385 2.093716 13 C 3.073726 4.216361 3.424793 2.490649 3.476256 14 H 4.602132 4.619126 3.253651 2.073753 2.420639 15 H 3.991584 5.226439 4.250937 3.326535 4.215279 16 H 2.927257 4.410944 4.043447 2.687376 3.746884 11 12 13 14 15 11 H 0.000000 12 C 2.090817 0.000000 13 C 2.739336 1.507432 0.000000 14 H 3.040665 1.076155 2.207117 0.000000 15 H 3.706551 2.143331 1.084541 2.426300 0.000000 16 H 2.544406 2.141779 1.083893 3.042661 1.752690 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): 4.6936209 3.2746553 2.1925480 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 226.2215877503 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=4687356. SCF Done: E(RHF) = -231.684124152 A.U. after 10 cycles Convg = 0.5586D-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= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.64D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508690 0.001212253 0.001129470 2 1 -0.000059623 0.000045329 0.000300735 3 1 -0.000172760 0.000259821 0.000072833 4 6 0.002004059 -0.000450828 0.000254013 5 6 0.006945743 -0.000693397 0.000174037 6 1 0.000095228 -0.000195456 0.000016877 7 1 0.000823008 -0.000277265 0.000026914 8 1 0.000667104 0.000094697 0.000017609 9 6 -0.006946567 -0.000686605 -0.000174001 10 1 -0.000823318 -0.000276515 -0.000026922 11 1 -0.000667002 0.000095380 -0.000017585 12 6 -0.002004497 -0.000448812 -0.000254158 13 6 0.000510061 0.001211841 -0.001129368 14 1 -0.000095453 -0.000195373 -0.000016907 15 1 0.000059674 0.000045281 -0.000300720 16 1 0.000173032 0.000259649 -0.000072828 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946567 RMS 0.001547837 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.96901 # 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 0.744142 -1.193670 0.241323 2 1 0 1.221723 -2.104386 -0.103635 3 1 0 0.759822 -1.200703 1.325135 4 6 0 1.474301 0.015125 -0.286757 5 6 0 1.500644 1.179276 0.327068 6 1 0 1.933190 -0.090185 -1.254525 7 1 0 1.979187 2.038625 -0.103916 8 1 0 1.039808 1.323811 1.284814 9 6 0 -1.499528 1.180688 -0.327081 10 1 0 -1.977255 2.040495 0.103895 11 1 0 -1.038558 1.324776 -1.284829 12 6 0 -1.474286 0.016520 0.286758 13 6 0 -0.745271 -1.192970 -0.241311 14 1 0 -1.933272 -0.088345 1.254527 15 1 0 -1.223711 -2.103231 0.103656 16 1 0 -0.760958 -1.199999 -1.325123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084657 0.000000 3 H 1.083948 1.752534 0.000000 4 C 1.507709 2.142348 2.141708 0.000000 5 C 2.492091 3.323512 2.685005 1.316329 0.000000 6 H 2.206598 2.426466 3.043795 1.076217 2.073659 7 H 3.477393 4.211685 3.744634 2.093536 1.073887 8 H 2.741169 3.703163 2.540313 2.090761 1.072631 9 C 3.315828 4.271632 3.674983 3.194342 3.070659 10 H 4.229033 5.239902 4.414566 4.020942 3.589887 11 H 3.442344 4.273551 4.052669 3.004296 3.011135 12 C 2.527459 3.452406 2.747926 3.003845 3.194344 13 C 1.565658 2.172256 2.172353 2.527461 3.315831 14 H 3.068693 3.982841 2.914632 3.741366 3.776086 15 H 2.172256 2.454204 2.498193 3.452408 4.271635 16 H 2.172353 2.498194 3.055591 2.747929 3.674987 6 7 8 9 10 6 H 0.000000 7 H 2.420299 0.000000 8 H 3.040684 1.822625 0.000000 9 C 3.776086 3.589891 3.011132 0.000000 10 H 4.655823 3.961896 3.318265 1.073887 0.000000 11 H 3.291553 3.318271 3.304947 1.072631 1.822625 12 C 3.741368 4.020946 3.004297 1.316329 2.093537 13 C 3.068696 4.229037 3.442347 2.492090 3.477392 14 H 4.609217 4.655825 3.291552 2.073660 2.420300 15 H 3.982843 5.239905 4.273555 3.323512 4.211686 16 H 2.914637 4.414570 4.052672 2.685003 3.744633 11 12 13 14 15 11 H 0.000000 12 C 2.090760 0.000000 13 C 2.741167 1.507708 0.000000 14 H 3.040684 1.076217 2.206598 0.000000 15 H 3.703161 2.142348 1.084657 2.426467 0.000000 16 H 2.540310 2.141708 1.083948 3.043795 1.752535 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): 4.7155255 3.2132599 2.1706285 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 225.7497990397 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=4687356. SCF Done: E(RHF) = -231.685154597 A.U. after 10 cycles Convg = 0.4774D-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= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-15 1.58D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472287 0.001115494 0.001131620 2 1 -0.000057245 0.000049571 0.000296688 3 1 -0.000169058 0.000248663 0.000063282 4 6 0.001708222 -0.000403692 0.000268369 5 6 0.006058885 -0.000671044 0.000078601 6 1 0.000053066 -0.000171397 0.000012632 7 1 0.000697011 -0.000248283 -0.000000056 8 1 0.000612186 0.000076565 0.000014838 9 6 -0.006059630 -0.000665175 -0.000078576 10 1 -0.000697276 -0.000247645 0.000000050 11 1 -0.000612105 0.000077177 -0.000014824 12 6 -0.001708612 -0.000401997 -0.000268458 13 6 0.000473489 0.001115094 -0.001131557 14 1 -0.000053255 -0.000171353 -0.000012650 15 1 0.000057297 0.000049521 -0.000296680 16 1 0.000169312 0.000248499 -0.000063280 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059630 RMS 0.001357342 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.28328 # 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 0.741839 -1.188455 0.246647 2 1 0 1.219460 -2.103282 -0.087555 3 1 0 0.750240 -1.186950 1.330613 4 6 0 1.481748 0.012740 -0.285741 5 6 0 1.527871 1.176479 0.327590 6 1 0 1.935724 -0.099615 -1.255106 7 1 0 2.017624 2.028324 -0.105577 8 1 0 1.072266 1.328058 1.286972 9 6 0 -1.526758 1.177917 -0.327603 10 1 0 -2.015704 2.030231 0.105555 11 1 0 -1.071011 1.329055 -1.286986 12 6 0 -1.481736 0.014142 0.285741 13 6 0 -0.742962 -1.187756 -0.246635 14 1 0 -1.935816 -0.097773 1.255108 15 1 0 -1.221447 -2.102129 0.087576 16 1 0 -0.751362 -1.186255 -1.330601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.084000 1.752436 0.000000 4 C 1.507903 2.141406 2.141719 0.000000 5 C 2.493453 3.320285 2.682640 1.316279 0.000000 6 H 2.205945 2.427115 3.045260 1.076283 2.073568 7 H 3.478413 4.208035 3.742578 2.093371 1.073840 8 H 2.743045 3.699335 2.535916 2.090732 1.072830 9 C 3.328064 4.285511 3.677907 3.226531 3.124106 10 H 4.240741 5.252571 4.416046 4.056545 3.651728 11 H 3.460681 4.297189 4.061904 3.041671 3.063385 12 C 2.528251 3.452433 2.741550 3.018084 3.226532 13 C 1.564596 2.171312 2.171949 2.528252 3.328066 14 H 3.062093 3.972477 2.899466 3.750490 3.805409 15 H 2.171312 2.447182 2.504045 3.452434 4.285513 16 H 2.171950 2.504045 3.055629 2.741552 3.677909 6 7 8 9 10 6 H 0.000000 7 H 2.419969 0.000000 8 H 3.040718 1.822983 0.000000 9 C 3.805409 3.651730 3.063384 0.000000 10 H 4.690568 4.038851 3.379993 1.073840 0.000000 11 H 3.329050 3.379996 3.349463 1.072830 1.822983 12 C 3.750491 4.056548 3.041671 1.316279 2.093371 13 C 3.062095 4.240744 3.460683 2.493452 3.478412 14 H 4.614108 4.690569 3.329049 2.073568 2.419970 15 H 3.972478 5.252574 4.297191 3.320284 4.208035 16 H 2.899469 4.416049 4.061906 2.682639 3.742577 11 12 13 14 15 11 H 0.000000 12 C 2.090732 0.000000 13 C 2.743043 1.507903 0.000000 14 H 3.040718 1.076283 2.205945 0.000000 15 H 3.699334 2.141406 1.084768 2.427116 0.000000 16 H 2.535914 2.141719 1.084000 3.045261 1.752436 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): 4.7386783 3.1541757 2.1495010 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 225.3013779084 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=4687356. SCF Done: E(RHF) = -231.686060160 A.U. after 9 cycles Convg = 0.8033D-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= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-15 1.52D-08. Inverted reduced A of dimension 315 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 -0.000437986 0.001016243 0.001100914 2 1 -0.000055848 0.000054454 0.000286089 3 1 -0.000161346 0.000234056 0.000050618 4 6 0.001440450 -0.000349376 0.000274965 5 6 0.005278294 -0.000648003 0.000015826 6 1 0.000019051 -0.000147600 0.000011492 7 1 0.000590521 -0.000222794 -0.000017945 8 1 0.000559512 0.000059520 0.000010353 9 6 -0.005278974 -0.000642931 -0.000015809 10 1 -0.000590749 -0.000222249 0.000017941 11 1 -0.000559450 0.000060069 -0.000010346 12 6 -0.001440786 -0.000347964 -0.000275017 13 6 0.000439037 0.001015857 -0.001100879 14 1 -0.000019208 -0.000147586 -0.000011500 15 1 0.000055902 0.000054403 -0.000286085 16 1 0.000161579 0.000233902 -0.000050618 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278974 RMS 0.001188470 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.59756 # 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 0.739405 -1.183030 0.252437 2 1 0 1.217162 -2.102033 -0.070251 3 1 0 0.739902 -1.172345 1.336431 4 6 0 1.488858 0.010311 -0.284585 5 6 0 1.554908 1.173472 0.327911 6 1 0 1.936752 -0.108952 -1.256027 7 1 0 2.054879 2.017801 -0.108186 8 1 0 1.105822 1.331996 1.289450 9 6 0 -1.553798 1.174936 -0.327924 10 1 0 -2.052970 2.019742 0.108165 11 1 0 -1.104563 1.333025 -1.289464 12 6 0 -1.488847 0.011720 0.284585 13 6 0 -0.740522 -1.182335 -0.252425 14 1 0 -1.936854 -0.107110 1.256029 15 1 0 -1.219147 -2.100882 0.070273 16 1 0 -0.741010 -1.171660 -1.336419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084871 0.000000 3 H 1.084047 1.752384 0.000000 4 C 1.508024 2.140503 2.141798 0.000000 5 C 2.494764 3.316857 2.680337 1.316229 0.000000 6 H 2.205164 2.428219 3.046981 1.076352 2.073470 7 H 3.479345 4.204312 3.740737 2.093206 1.073798 8 H 2.744998 3.695097 2.531369 2.090730 1.073017 9 C 3.340001 4.299203 3.679792 3.258218 3.177133 10 H 4.251579 5.264469 4.415677 4.091040 3.712310 11 H 3.479685 4.321633 4.071149 3.079803 3.116752 12 C 2.528551 3.452007 2.734176 3.031614 3.258219 13 C 1.563672 2.170613 2.171686 2.528552 3.340002 14 H 3.054040 3.960626 2.882050 3.758028 3.833235 15 H 2.170613 2.440359 2.510620 3.452007 4.299204 16 H 2.171686 2.510620 3.055687 2.734177 3.679794 6 7 8 9 10 6 H 0.000000 7 H 2.419623 0.000000 8 H 3.040762 1.823300 0.000000 9 C 3.833235 3.712311 3.116752 0.000000 10 H 4.723372 4.113542 3.441859 1.073798 0.000000 11 H 3.366008 3.441861 3.396557 1.073017 1.823300 12 C 3.758028 4.091042 3.079804 1.316229 2.093206 13 C 3.054041 4.251581 3.479687 2.494763 3.479345 14 H 4.616844 4.723373 3.366009 2.073470 2.419623 15 H 3.960626 5.264470 4.321635 3.316857 4.204313 16 H 2.882052 4.415678 4.071151 2.680336 3.740737 11 12 13 14 15 11 H 0.000000 12 C 2.090730 0.000000 13 C 2.744997 1.508024 0.000000 14 H 3.040762 1.076352 2.205164 0.000000 15 H 3.695096 2.140504 1.084871 2.428219 0.000000 16 H 2.531368 2.141798 1.084047 3.046981 1.752384 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): 4.7630655 3.0973118 2.1291383 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 224.8757119827 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=4687356. SCF Done: E(RHF) = -231.686854701 A.U. after 9 cycles Convg = 0.6168D-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= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401578 0.000917356 0.001038465 2 1 -0.000055073 0.000059219 0.000268847 3 1 -0.000149612 0.000216107 0.000036047 4 6 0.001207692 -0.000289488 0.000273885 5 6 0.004590056 -0.000624888 -0.000019218 6 1 -0.000006513 -0.000124216 0.000012829 7 1 0.000500363 -0.000200413 -0.000027786 8 1 0.000508551 0.000043352 0.000004752 9 6 -0.004590685 -0.000620505 0.000019230 10 1 -0.000500562 -0.000199949 0.000027784 11 1 -0.000508507 0.000043844 -0.000004748 12 6 -0.001207968 -0.000288318 -0.000273912 13 6 0.000402496 0.000916990 -0.001038449 14 1 0.000006386 -0.000124225 -0.000012832 15 1 0.000055130 0.000059167 -0.000268846 16 1 0.000149823 0.000215965 -0.000036047 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590685 RMS 0.001038325 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.91184 # 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 0.736863 -1.177422 0.258552 2 1 0 1.214795 -2.100591 -0.052082 3 1 0 0.729036 -1.157091 1.342421 4 6 0 1.495632 0.007891 -0.283310 5 6 0 1.581788 1.170235 0.328127 6 1 0 1.936417 -0.118051 -1.257237 7 1 0 2.091136 2.007053 -0.111488 8 1 0 1.140361 1.335520 1.292261 9 6 0 -1.580682 1.171725 -0.328140 10 1 0 -2.089239 2.009029 0.111467 11 1 0 -1.139099 1.336583 -1.292275 12 6 0 -1.495624 0.009307 0.283310 13 6 0 -0.737975 -1.176728 -0.258540 14 1 0 -1.936527 -0.116209 1.257238 15 1 0 -1.216778 -2.099443 0.052104 16 1 0 -0.730129 -1.156416 -1.342409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084967 0.000000 3 H 1.084088 1.752368 0.000000 4 C 1.508082 2.139635 2.141928 0.000000 5 C 2.496043 3.313238 2.678138 1.316176 0.000000 6 H 2.204271 2.429733 3.048867 1.076423 2.073360 7 H 3.480211 4.200506 3.739114 2.093035 1.073761 8 H 2.747043 3.690483 2.526819 2.090751 1.073187 9 C 3.351673 4.312650 3.680890 3.289411 3.229846 10 H 4.261684 5.275639 4.413869 4.124524 3.771864 11 H 3.499217 4.346615 4.080437 3.118532 3.171215 12 C 2.528425 3.451163 2.726043 3.044449 3.289411 13 C 1.562860 2.170129 2.171539 2.528426 3.351673 14 H 3.044760 3.947521 2.862852 3.764094 3.859628 15 H 2.170129 2.433804 2.517765 3.451163 4.312650 16 H 2.171539 2.517765 3.055728 2.726044 3.680891 6 7 8 9 10 6 H 0.000000 7 H 2.419245 0.000000 8 H 3.040808 1.823579 0.000000 9 C 3.859627 3.771864 3.171215 0.000000 10 H 4.754337 4.186317 3.504027 1.073761 0.000000 11 H 3.402350 3.504028 3.446124 1.073187 1.823579 12 C 3.764094 4.124525 3.118532 1.316176 2.093035 13 C 3.044760 4.261685 3.499218 2.496043 3.480211 14 H 4.617606 4.754338 3.402350 2.073360 2.419245 15 H 3.947521 5.275639 4.346616 3.313238 4.200506 16 H 2.862852 4.413870 4.080438 2.678138 3.739114 11 12 13 14 15 11 H 0.000000 12 C 2.090751 0.000000 13 C 2.747042 1.508082 0.000000 14 H 3.040808 1.076423 2.204271 0.000000 15 H 3.690482 2.139635 1.084967 2.429733 0.000000 16 H 2.526819 2.141928 1.084088 3.048867 1.752368 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): 4.7887204 3.0424560 2.1094577 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 224.4707876798 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=4687356. SCF Done: E(RHF) = -231.687549675 A.U. after 9 cycles Convg = 0.5267D-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= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-15 1.42D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360917 0.000820643 0.000947861 2 1 -0.000054326 0.000063052 0.000245463 3 1 -0.000134275 0.000195246 0.000021082 4 6 0.001011161 -0.000225624 0.000265365 5 6 0.003981103 -0.000601856 -0.000031238 6 1 -0.000024043 -0.000101388 0.000015734 7 1 0.000423788 -0.000180574 -0.000030862 8 1 0.000458897 0.000027976 -0.000001186 9 6 -0.003981692 -0.000598072 0.000031247 10 1 -0.000423963 -0.000180178 0.000030862 11 1 -0.000458868 0.000028416 0.000001188 12 6 -0.001011374 -0.000224654 -0.000265377 13 6 0.000361719 0.000820306 -0.000947857 14 1 0.000023942 -0.000101413 -0.000015734 15 1 0.000054387 0.000063000 -0.000245463 16 1 0.000134463 0.000195120 -0.000021082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981692 RMS 0.000904106 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.22613 # 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 0.734256 -1.171649 0.264823 2 1 0 1.212325 -2.098909 -0.033481 3 1 0 0.717924 -1.141426 1.348401 4 6 0 1.502110 0.005544 -0.281950 5 6 0 1.608569 1.166738 0.328354 6 1 0 1.934915 -0.126743 -1.258688 7 1 0 2.126614 1.996076 -0.115175 8 1 0 1.175782 1.338497 1.295442 9 6 0 -1.607466 1.168253 -0.328366 10 1 0 -2.124727 1.998085 0.115154 11 1 0 -1.174517 1.339593 -1.295456 12 6 0 -1.502104 0.006965 0.281950 13 6 0 -0.735363 -1.170958 -0.264811 14 1 0 -1.935034 -0.124903 1.258689 15 1 0 -1.214307 -2.097763 0.033503 16 1 0 -0.719002 -1.140762 -1.348389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085055 0.000000 3 H 1.084123 1.752371 0.000000 4 C 1.508092 2.138792 2.142086 0.000000 5 C 2.497301 3.309438 2.676073 1.316121 0.000000 6 H 2.203292 2.431605 3.050830 1.076493 2.073234 7 H 3.481026 4.196606 3.737697 2.092854 1.073727 8 H 2.749173 3.685529 2.522391 2.090793 1.073343 9 C 3.363135 4.325797 3.681522 3.320167 3.282402 10 H 4.271229 5.286148 4.411133 4.157145 3.830677 11 H 3.519122 4.371829 4.089837 3.157722 3.226794 12 C 2.527990 3.449975 2.717471 3.056679 3.320167 13 C 1.562143 2.169814 2.171490 2.527990 3.363135 14 H 3.034561 3.933481 2.842456 3.768892 3.884711 15 H 2.169814 2.427556 2.525283 3.449975 4.325798 16 H 2.171490 2.525283 3.055722 2.717471 3.681522 6 7 8 9 10 6 H 0.000000 7 H 2.418829 0.000000 8 H 3.040853 1.823823 0.000000 9 C 3.884711 3.830677 3.226794 0.000000 10 H 4.783621 4.257575 3.566720 1.073727 0.000000 11 H 3.438032 3.566720 3.498093 1.073343 1.823823 12 C 3.768892 4.157146 3.157723 1.316121 2.092854 13 C 3.034561 4.271230 3.519122 2.497301 3.481026 14 H 4.616676 4.783622 3.438032 2.073234 2.418829 15 H 3.933481 5.286149 4.371829 3.309438 4.196606 16 H 2.842456 4.411134 4.089838 2.676072 3.737697 11 12 13 14 15 11 H 0.000000 12 C 2.090793 0.000000 13 C 2.749173 1.508092 0.000000 14 H 3.040853 1.076493 2.203292 0.000000 15 H 3.685529 2.138792 1.085055 2.431605 0.000000 16 H 2.522391 2.142086 1.084123 3.050830 1.752371 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): 4.8157160 2.9893102 2.0903343 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 224.0834725800 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=4687356. SCF Done: E(RHF) = -231.688154527 A.U. after 9 cycles Convg = 0.5080D-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= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.49D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315518 0.000727207 0.000835116 2 1 -0.000052962 0.000065187 0.000217029 3 1 -0.000116170 0.000172187 0.000007265 4 6 0.000847772 -0.000159272 0.000250020 5 6 0.003439551 -0.000578962 -0.000024907 6 1 -0.000034709 -0.000079233 0.000019186 7 1 0.000358299 -0.000162607 -0.000028700 8 1 0.000410535 0.000013342 -0.000006649 9 6 -0.003440108 -0.000575702 0.000024914 10 1 -0.000358455 -0.000162271 0.000028701 11 1 -0.000410521 0.000013733 0.000006650 12 6 -0.000847922 -0.000158464 -0.000250024 13 6 0.000316218 0.000726907 -0.000835118 14 1 0.000034632 -0.000079267 -0.000019185 15 1 0.000053024 0.000065136 -0.000217030 16 1 0.000116334 0.000172078 -0.000007266 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440108 RMS 0.000783379 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.54043 # 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 0.731642 -1.165732 0.271061 2 1 0 1.209732 -2.096944 -0.014938 3 1 0 0.706888 -1.125615 1.354187 4 6 0 1.508345 0.003341 -0.280547 5 6 0 1.635324 1.162944 0.328730 6 1 0 1.932443 -0.134827 -1.260363 7 1 0 2.161525 1.984872 -0.118899 8 1 0 1.212014 1.340751 1.299069 9 6 0 -1.634224 1.164485 -0.328743 10 1 0 -2.159648 1.986914 0.118879 11 1 0 -1.210747 1.341882 -1.299083 12 6 0 -1.508342 0.004768 0.280547 13 6 0 -0.732743 -1.165043 -0.271049 14 1 0 -1.932570 -0.132989 1.260364 15 1 0 -1.211712 -2.095800 0.014960 16 1 0 -0.707951 -1.124961 -1.354176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084151 1.752380 0.000000 4 C 1.508068 2.137969 2.142249 0.000000 5 C 2.498539 3.305466 2.674147 1.316064 0.000000 6 H 2.202259 2.433782 3.052789 1.076563 2.073091 7 H 3.481801 4.192605 3.736454 2.092664 1.073697 8 H 2.751366 3.680267 2.518165 2.090854 1.073482 9 C 3.374463 4.338603 3.682067 3.350570 3.334999 10 H 4.280409 5.296086 4.408045 4.189067 3.889059 11 H 3.539259 4.396961 4.099477 3.197275 3.283582 12 C 2.527388 3.448540 2.708821 3.068424 3.350571 13 C 1.561509 2.169618 2.171517 2.527388 3.374463 14 H 3.023790 3.918874 2.821497 3.772650 3.908612 15 H 2.169618 2.421628 2.532946 3.448540 4.338603 16 H 2.171517 2.532946 3.055650 2.708821 3.682068 6 7 8 9 10 6 H 0.000000 7 H 2.418376 0.000000 8 H 3.040895 1.824033 0.000000 9 C 3.908611 3.889059 3.283583 0.000000 10 H 4.811372 4.327710 3.630218 1.073697 0.000000 11 H 3.473012 3.630218 3.552488 1.073482 1.824033 12 C 3.772650 4.189068 3.197276 1.316064 2.092664 13 C 3.023790 4.280409 3.539260 2.498539 3.481801 14 H 4.614368 4.811373 3.473012 2.073091 2.418376 15 H 3.918874 5.296086 4.396961 3.305466 4.192605 16 H 2.821497 4.408045 4.099477 2.674147 3.736454 11 12 13 14 15 11 H 0.000000 12 C 2.090854 0.000000 13 C 2.751366 1.508068 0.000000 14 H 3.040895 1.076563 2.202259 0.000000 15 H 3.680267 2.137969 1.085136 2.433782 0.000000 16 H 2.518165 2.142249 1.084151 3.052789 1.752380 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): 4.8441504 2.9375426 2.0716256 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 223.7100392120 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=4687356. SCF Done: E(RHF) = -231.688677251 A.U. after 9 cycles Convg = 0.5295D-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= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.46D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266394 0.000637662 0.000708010 2 1 -0.000050411 0.000065064 0.000185132 3 1 -0.000096440 0.000147865 -0.000004083 4 6 0.000711563 -0.000091758 0.000228906 5 6 0.002955148 -0.000556391 -0.000004911 6 1 -0.000040225 -0.000057825 0.000022364 7 1 0.000301781 -0.000145835 -0.000022960 8 1 0.000363833 -0.000000615 -0.000011074 9 6 -0.002955678 -0.000553596 0.000004917 10 1 -0.000301919 -0.000145550 0.000022961 11 1 -0.000363833 -0.000000271 0.000011074 12 6 -0.000711648 -0.000091084 -0.000228907 13 6 0.000267002 0.000637406 -0.000708015 14 1 0.000040169 -0.000057863 -0.000022364 15 1 0.000050473 0.000065015 -0.000185133 16 1 0.000096580 0.000147774 0.000004082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955678 RMS 0.000674276 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.85473 # 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 0.729092 -1.159693 0.277071 2 1 0 1.207019 -2.094662 0.003028 3 1 0 0.696272 -1.109942 1.359605 4 6 0 1.514380 0.001368 -0.279161 5 6 0 1.662131 1.158809 0.329420 6 1 0 1.929126 -0.142048 -1.262294 7 1 0 2.196047 1.973460 -0.122291 8 1 0 1.249048 1.342056 1.303287 9 6 0 -1.661036 1.160375 -0.329433 10 1 0 -2.194181 1.975534 0.122270 11 1 0 -1.247779 1.343221 -1.303301 12 6 0 -1.514378 0.002802 0.279161 13 6 0 -0.730188 -1.159006 -0.277059 14 1 0 -1.929259 -0.140213 1.262296 15 1 0 -1.208997 -2.093521 -0.003006 16 1 0 -0.697320 -1.109298 -1.359594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085210 0.000000 3 H 1.084174 1.752381 0.000000 4 C 1.508023 2.137158 2.142397 0.000000 5 C 2.499750 3.301323 2.672338 1.316005 0.000000 6 H 2.201210 2.436222 3.054685 1.076630 2.072938 7 H 3.482540 4.188496 3.735332 2.092468 1.073669 8 H 2.753583 3.674707 2.514165 2.090929 1.073607 9 C 3.385745 4.351038 3.682945 3.380693 3.387850 10 H 4.289422 5.305552 4.405210 4.220416 3.947290 11 H 3.559519 4.421716 4.109551 3.237122 3.341761 12 C 2.526768 3.446971 2.700469 3.079790 3.380694 13 C 1.560948 2.169486 2.171604 2.526768 3.385745 14 H 3.012779 3.904083 2.800581 3.775551 3.931386 15 H 2.169486 2.416024 2.540509 3.446971 4.351038 16 H 2.171604 2.540509 3.055510 2.700469 3.682945 6 7 8 9 10 6 H 0.000000 7 H 2.417898 0.000000 8 H 3.040934 1.824212 0.000000 9 C 3.931386 3.947290 3.341761 0.000000 10 H 4.837648 4.397035 3.694851 1.073669 0.000000 11 H 3.507197 3.694851 3.609494 1.073607 1.824212 12 C 3.775551 4.220416 3.237122 1.316005 2.092468 13 C 3.012779 4.289422 3.559519 2.499750 3.482540 14 H 4.610932 4.837648 3.507198 2.072938 2.417898 15 H 3.904083 5.305552 4.421716 3.301323 4.188496 16 H 2.800581 4.405211 4.109551 2.672338 3.735332 11 12 13 14 15 11 H 0.000000 12 C 2.090929 0.000000 13 C 2.753583 1.508023 0.000000 14 H 3.040934 1.076630 2.201210 0.000000 15 H 3.674707 2.137158 1.085210 2.436222 0.000000 16 H 2.514165 2.142397 1.084174 3.054685 1.752381 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): 4.8741238 2.8868494 2.0532009 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 223.3468478959 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=4687356. SCF Done: E(RHF) = -231.689124991 A.U. after 9 cycles Convg = 0.6693D-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= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.48D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215611 0.000552345 0.000575187 2 1 -0.000046303 0.000062409 0.000151647 3 1 -0.000076383 0.000123297 -0.000012056 4 6 0.000595494 -0.000024163 0.000203577 5 6 0.002519694 -0.000534648 0.000024023 6 1 -0.000042573 -0.000037162 0.000024917 7 1 0.000252567 -0.000129638 -0.000015316 8 1 0.000319490 -0.000014000 -0.000014347 9 6 -0.002520201 -0.000532267 -0.000024018 10 1 -0.000252689 -0.000129400 0.000015317 11 1 -0.000319504 -0.000013697 0.000014347 12 6 -0.000595516 -0.000023600 -0.000203577 13 6 0.000216134 0.000552137 -0.000575192 14 1 0.000042538 -0.000037202 -0.000024916 15 1 0.000046362 0.000062364 -0.000151648 16 1 0.000076500 0.000123225 0.000012055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520201 RMS 0.000575604 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.16902 # 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 0.726684 -1.153565 0.282654 2 1 0 1.204225 -2.092041 0.019879 3 1 0 0.686429 -1.094707 1.364498 4 6 0 1.520217 -0.000268 -0.277862 5 6 0 1.689056 1.154275 0.330614 6 1 0 1.924956 -0.148078 -1.264580 7 1 0 2.230279 1.961884 -0.124965 8 1 0 1.286948 1.342111 1.308317 9 6 0 -1.687965 1.155866 -0.330626 10 1 0 -2.228424 1.963991 0.124944 11 1 0 -1.285680 1.343312 -1.308331 12 6 0 -1.520217 0.001171 0.277862 13 6 0 -0.727773 -1.152881 -0.282642 14 1 0 -1.925095 -0.146246 1.264582 15 1 0 -1.206200 -2.090903 -0.019857 16 1 0 -0.687463 -1.094072 -1.364487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085280 0.000000 3 H 1.084191 1.752366 0.000000 4 C 1.507968 2.136356 2.142510 0.000000 5 C 2.500917 3.296996 2.670599 1.315948 0.000000 6 H 2.200181 2.438910 3.056486 1.076696 2.072780 7 H 3.483242 4.184266 3.734263 2.092273 1.073642 8 H 2.755772 3.668830 2.510351 2.091019 1.073721 9 C 3.397075 4.363086 3.684599 3.410552 3.441151 10 H 4.298453 5.314651 4.403237 4.251221 4.005571 11 H 3.579838 4.445832 4.120335 3.277214 3.401607 12 C 2.526262 3.445385 2.692770 3.090804 3.410552 13 C 1.560450 2.169368 2.171732 2.526262 3.397075 14 H 3.001800 3.889479 2.780219 3.777648 3.952941 15 H 2.169368 2.410753 2.547723 3.445385 4.363086 16 H 2.171732 2.547723 3.055313 2.692770 3.684600 6 7 8 9 10 6 H 0.000000 7 H 2.417413 0.000000 8 H 3.040973 1.824360 0.000000 9 C 3.952941 4.005571 3.401607 0.000000 10 H 4.862323 4.465701 3.760977 1.073642 0.000000 11 H 3.540387 3.760977 3.669505 1.073721 1.824360 12 C 3.777647 4.251221 3.277214 1.315948 2.092273 13 C 3.001800 4.298453 3.579838 2.500917 3.483242 14 H 4.606469 4.862323 3.540387 2.072780 2.417413 15 H 3.889479 5.314651 4.445832 3.296997 4.184266 16 H 2.780219 4.403237 4.120336 2.670599 3.734263 11 12 13 14 15 11 H 0.000000 12 C 2.091019 0.000000 13 C 2.755772 1.507968 0.000000 14 H 3.040973 1.076696 2.200181 0.000000 15 H 3.668830 2.136356 1.085280 2.438910 0.000000 16 H 2.510351 2.142510 1.084191 3.056486 1.752366 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): 4.9057088 2.8370157 2.0349720 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 222.9910631851 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=4687356. SCF Done: E(RHF) = -231.689504596 A.U. after 9 cycles Convg = 0.7966D-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= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-15 1.52D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165868 0.000471547 0.000444980 2 1 -0.000040520 0.000057215 0.000118455 3 1 -0.000057272 0.000099442 -0.000016236 4 6 0.000493235 0.000042854 0.000176139 5 6 0.002127309 -0.000514628 0.000057263 6 1 -0.000043660 -0.000017183 0.000027139 7 1 0.000209496 -0.000113566 -0.000007298 8 1 0.000278433 -0.000027001 -0.000017065 9 6 -0.002127795 -0.000512619 -0.000057258 10 1 -0.000209603 -0.000113368 0.000007299 11 1 -0.000278459 -0.000026738 0.000017065 12 6 -0.000493193 0.000043320 -0.000176140 13 6 0.000166314 0.000471387 -0.000444985 14 1 0.000043644 -0.000017225 -0.000027139 15 1 0.000040574 0.000057175 -0.000118455 16 1 0.000057366 0.000099388 0.000016235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127795 RMS 0.000486839 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.48329 # 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 0.724499 -1.147402 0.287614 2 1 0 1.201430 -2.089067 0.035060 3 1 0 0.677715 -1.080245 1.368727 4 6 0 1.525793 -0.001436 -0.276734 5 6 0 1.716133 1.149280 0.332529 6 1 0 1.919739 -0.152485 -1.267391 7 1 0 2.264202 1.950234 -0.126537 8 1 0 1.325862 1.340533 1.314473 9 6 0 -1.715047 1.150897 -0.332541 10 1 0 -2.262359 1.952373 0.126516 11 1 0 -1.324595 1.341771 -1.314487 12 6 0 -1.525793 0.000008 0.276734 13 6 0 -0.725583 -1.146720 -0.287602 14 1 0 -1.919883 -0.150659 1.267393 15 1 0 -1.203402 -2.087932 -0.035038 16 1 0 -0.678735 -1.079618 -1.368716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084207 1.752332 0.000000 4 C 1.507912 2.135564 2.142570 0.000000 5 C 2.502019 3.292461 2.668857 1.315894 0.000000 6 H 2.199205 2.441864 3.058183 1.076760 2.072629 7 H 3.483899 4.179899 3.733170 2.092085 1.073615 8 H 2.757878 3.662586 2.506631 2.091122 1.073826 9 C 3.408541 4.374738 3.687494 3.440061 3.495041 10 H 4.307653 5.323479 4.402714 4.281363 4.063963 11 H 3.600207 4.469085 4.132195 3.317505 3.463486 12 C 2.525962 3.443891 2.686046 3.101372 3.440062 13 C 1.560003 2.169218 2.171886 2.525962 3.408541 14 H 2.991023 3.875392 2.760781 3.778793 3.972961 15 H 2.169218 2.405854 2.554328 3.443891 4.374738 16 H 2.171886 2.554328 3.055085 2.686046 3.687494 6 7 8 9 10 6 H 0.000000 7 H 2.416947 0.000000 8 H 3.041022 1.824480 0.000000 9 C 3.972961 4.063963 3.463487 0.000000 10 H 4.885013 4.533629 3.828957 1.073615 0.000000 11 H 3.572215 3.828957 3.733142 1.073826 1.824480 12 C 3.778793 4.281363 3.317506 1.315894 2.092085 13 C 2.991023 4.307653 3.600207 2.502019 3.483899 14 H 4.600852 4.885013 3.572216 2.072629 2.416947 15 H 3.875392 5.323479 4.469085 3.292461 4.179899 16 H 2.760781 4.402714 4.132195 2.668857 3.733170 11 12 13 14 15 11 H 0.000000 12 C 2.091122 0.000000 13 C 2.757878 1.507912 0.000000 14 H 3.041022 1.076760 2.199205 0.000000 15 H 3.662586 2.135564 1.085348 2.441864 0.000000 16 H 2.506631 2.142570 1.084207 3.058183 1.752332 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): 4.9389127 2.7879697 2.0169204 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 222.6412977948 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=4687356. SCF Done: E(RHF) = -231.689823035 A.U. after 9 cycles Convg = 0.9680D-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 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.54D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119846 0.000395674 0.000324430 2 1 -0.000033231 0.000049730 0.000087202 3 1 -0.000040165 0.000077095 -0.000016720 4 6 0.000400750 0.000109036 0.000149005 5 6 0.001774424 -0.000497720 0.000090459 6 1 -0.000045027 0.000002292 0.000030187 7 1 0.000171971 -0.000097297 -0.000000169 8 1 0.000241652 -0.000039917 -0.000020648 9 6 -0.001774895 -0.000496044 -0.000090454 10 1 -0.000172062 -0.000097135 0.000000170 11 1 -0.000241690 -0.000039689 0.000020649 12 6 -0.000400646 0.000109414 -0.000149006 13 6 0.000120220 0.000395557 -0.000324434 14 1 0.000045030 0.000002249 -0.000030187 15 1 0.000033278 0.000049698 -0.000087203 16 1 0.000040238 0.000077058 0.000016719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774895 RMS 0.000408084 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 8.79752 # 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 0.722623 -1.141284 0.291756 2 1 0 1.198762 -2.085740 0.047989 3 1 0 0.670485 -1.066940 1.372168 4 6 0 1.530960 -0.001973 -0.275868 5 6 0 1.743335 1.143756 0.335402 6 1 0 1.913078 -0.154724 -1.270958 7 1 0 2.297646 1.938650 -0.126628 8 1 0 1.365993 1.336848 1.322139 9 6 0 -1.742254 1.145399 -0.335414 10 1 0 -2.295814 1.940821 0.126608 11 1 0 -1.364730 1.338124 -1.322153 12 6 0 -1.530961 -0.000524 0.275868 13 6 0 -0.723700 -1.140604 -0.291744 14 1 0 -1.913223 -0.152904 1.270959 15 1 0 -1.200731 -2.084607 -0.047967 16 1 0 -0.671492 -1.066321 -1.372157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085416 0.000000 3 H 1.084222 1.752279 0.000000 4 C 1.507858 2.134788 2.142568 0.000000 5 C 2.503032 3.287676 2.667034 1.315846 0.000000 6 H 2.198308 2.445136 3.059786 1.076824 2.072500 7 H 3.484500 4.175374 3.731972 2.091913 1.073587 8 H 2.759847 3.655890 2.502885 2.091240 1.073928 9 C 3.420216 4.385981 3.692098 3.468997 3.549554 10 H 4.317129 5.332113 4.404200 4.310526 4.122333 11 H 3.620664 4.491283 4.145576 3.357915 3.527795 12 C 2.525911 3.442592 2.680575 3.111234 3.468997 13 C 1.559590 2.169000 2.172045 2.525911 3.420216 14 H 2.980506 3.862119 2.742490 3.778605 3.990866 15 H 2.169000 2.401411 2.560054 3.442592 4.385981 16 H 2.172045 2.560054 3.054869 2.680575 3.692099 6 7 8 9 10 6 H 0.000000 7 H 2.416526 0.000000 8 H 3.041092 1.824573 0.000000 9 C 3.990866 4.122333 3.527795 0.000000 10 H 4.905024 4.600436 3.899091 1.073587 0.000000 11 H 3.602116 3.899091 3.801201 1.073928 1.824573 12 C 3.778605 4.310526 3.357915 1.315846 2.091913 13 C 2.980506 4.317129 3.620664 2.503032 3.484500 14 H 4.593683 4.905025 3.602116 2.072500 2.416526 15 H 3.862119 5.332113 4.491283 3.287676 4.175374 16 H 2.742490 4.404200 4.145576 2.667034 3.731972 11 12 13 14 15 11 H 0.000000 12 C 2.091240 0.000000 13 C 2.759847 1.507858 0.000000 14 H 3.041092 1.076824 2.198308 0.000000 15 H 3.655890 2.134788 1.085416 2.445136 0.000000 16 H 2.502885 2.142568 1.084222 3.059786 1.752278 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): 4.9736317 2.7398261 1.9991164 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 222.2980781832 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=4687356. SCF Done: E(RHF) = -231.690087675 A.U. after 10 cycles Convg = 0.1963D-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= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.54D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079773 0.000325399 0.000218552 2 1 -0.000024888 0.000040443 0.000059149 3 1 -0.000025769 0.000056863 -0.000014113 4 6 0.000317182 0.000174392 0.000124565 5 6 0.001459543 -0.000485636 0.000119899 6 1 -0.000047697 0.000021519 0.000036174 7 1 0.000139858 -0.000080727 0.000005268 8 1 0.000210094 -0.000053172 -0.000027503 9 6 -0.001460002 -0.000484258 -0.000119894 10 1 -0.000139934 -0.000080594 -0.000005267 11 1 -0.000210144 -0.000052974 0.000027504 12 6 -0.000317017 0.000174691 -0.000124567 13 6 0.000080080 0.000325322 -0.000218556 14 1 0.000047717 0.000021474 -0.000036174 15 1 0.000024926 0.000040419 -0.000059150 16 1 0.000025822 0.000056839 0.000014112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460002 RMS 0.000340022 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 9.11170 # 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 0.721139 -1.135330 0.294885 2 1 0 1.196392 -2.082076 0.058053 3 1 0 0.665089 -1.055246 1.374710 4 6 0 1.535494 -0.001691 -0.275352 5 6 0 1.770548 1.137647 0.339468 6 1 0 1.904411 -0.154146 -1.275529 7 1 0 2.330268 1.927337 -0.124889 8 1 0 1.407533 1.330525 1.331718 9 6 0 -1.769472 1.139315 -0.339480 10 1 0 -2.328446 1.929539 0.124869 11 1 0 -1.406275 1.331840 -1.331732 12 6 0 -1.535495 -0.000238 0.275351 13 6 0 -0.722211 -1.134652 -0.294873 14 1 0 -1.904556 -0.152334 1.275530 15 1 0 -1.198358 -2.080945 -0.058031 16 1 0 -0.666085 -1.054632 -1.374699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084240 1.752212 0.000000 4 C 1.507806 2.134045 2.142495 0.000000 5 C 2.503931 3.282600 2.665060 1.315806 0.000000 6 H 2.197511 2.448804 3.061318 1.076892 2.072405 7 H 3.485031 4.170676 3.730606 2.091759 1.073557 8 H 2.761630 3.648650 2.498995 2.091375 1.074031 9 C 3.432139 4.396787 3.698870 3.496971 3.604541 10 H 4.326927 5.340599 4.408208 4.338186 4.180298 11 H 3.641251 4.512228 4.160957 3.398272 3.594833 12 C 2.526106 3.441580 2.676602 3.119975 3.496971 13 C 1.559191 2.168688 2.172191 2.526106 3.432139 14 H 2.970223 3.849939 2.725465 3.776489 4.005827 15 H 2.168688 2.397562 2.564613 3.441580 4.396787 16 H 2.172191 2.564613 3.054714 2.676602 3.698870 6 7 8 9 10 6 H 0.000000 7 H 2.416175 0.000000 8 H 3.041196 1.824645 0.000000 9 C 4.005827 4.180298 3.594833 0.000000 10 H 4.921375 4.665404 3.971504 1.073557 0.000000 11 H 3.629319 3.971503 3.874466 1.074031 1.824645 12 C 3.776489 4.338186 3.398272 1.315806 2.091759 13 C 2.970222 4.326927 3.641251 2.503931 3.485031 14 H 4.584336 4.921376 3.629319 2.072405 2.416175 15 H 3.849939 5.340599 4.512228 3.282600 4.170676 16 H 2.725465 4.408208 4.160957 2.665060 3.730606 11 12 13 14 15 11 H 0.000000 12 C 2.091375 0.000000 13 C 2.761630 1.507806 0.000000 14 H 3.041196 1.076892 2.197511 0.000000 15 H 3.648650 2.134045 1.085487 2.448804 0.000000 16 H 2.498995 2.142495 1.084240 3.061318 1.752212 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): 5.0096044 2.6929142 1.9817271 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 221.9640545190 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=4687356. SCF Done: E(RHF) = -231.690306415 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.53D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047042 0.000261632 0.000130254 2 1 -0.000016289 0.000030221 0.000035181 3 1 -0.000014363 0.000039210 -0.000009610 4 6 0.000244626 0.000238529 0.000104658 5 6 0.001182780 -0.000479808 0.000142914 6 1 -0.000052235 0.000040729 0.000048070 7 1 0.000113200 -0.000064041 0.000008816 8 1 0.000184588 -0.000067225 -0.000040835 9 6 -0.001183233 -0.000478692 -0.000142909 10 1 -0.000113260 -0.000063934 -0.000008815 11 1 -0.000184652 -0.000067050 0.000040836 12 6 -0.000244400 0.000238760 -0.000104661 13 6 0.000047289 0.000261587 -0.000130257 14 1 0.000052273 0.000040679 -0.000048071 15 1 0.000016317 0.000030206 -0.000035181 16 1 0.000014400 0.000039196 0.000009609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183233 RMS 0.000283808 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.42579 # 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 0.720124 -1.129692 0.296830 2 1 0 1.194511 -2.078114 0.064663 3 1 0 0.661835 -1.045656 1.376262 4 6 0 1.539121 -0.000400 -0.275251 5 6 0 1.797535 1.130923 0.344907 6 1 0 1.893151 -0.150095 -1.281288 7 1 0 2.361564 1.916555 -0.121048 8 1 0 1.450534 1.321057 1.343513 9 6 0 -1.796466 1.132617 -0.344919 10 1 0 -2.359753 1.918786 0.121028 11 1 0 -1.449285 1.322413 -1.343527 12 6 0 -1.539121 0.001057 0.275251 13 6 0 -0.721190 -1.129014 -0.296818 14 1 0 -1.893293 -0.148293 1.281290 15 1 0 -1.196474 -2.076986 -0.064642 16 1 0 -0.662822 -1.045045 -1.376251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084267 1.752143 0.000000 4 C 1.507758 2.133353 2.142356 0.000000 5 C 2.504697 3.277208 2.662894 1.315775 0.000000 6 H 2.196830 2.452946 3.062800 1.076966 2.072356 7 H 3.485480 4.165800 3.729036 2.091628 1.073527 8 H 2.763190 3.640793 2.494885 2.091529 1.074139 9 C 3.444286 4.407096 3.708177 3.523453 3.659605 10 H 4.337022 5.348942 4.415147 4.363660 4.237204 11 H 3.661956 4.531694 4.178735 3.438258 3.664604 12 C 2.526508 3.440937 2.674330 3.127080 3.523454 13 C 1.558783 2.168265 2.172304 2.526508 3.444286 14 H 2.960110 3.839130 2.709789 3.771758 4.016891 15 H 2.168265 2.394479 2.567714 3.440937 4.407096 16 H 2.172304 2.567714 3.054676 2.674330 3.708177 6 7 8 9 10 6 H 0.000000 7 H 2.415908 0.000000 8 H 3.041345 1.824701 0.000000 9 C 4.016891 4.237204 3.664604 0.000000 10 H 4.932946 4.727520 4.045990 1.073527 0.000000 11 H 3.652949 4.045990 3.953370 1.074139 1.824701 12 C 3.771758 4.363661 3.438258 1.315776 2.091628 13 C 2.960110 4.337023 3.661956 2.504697 3.485480 14 H 4.572086 4.932946 3.652949 2.072356 2.415908 15 H 3.839130 5.348942 4.531694 3.277208 4.165800 16 H 2.709789 4.415147 4.178735 2.662894 3.729036 11 12 13 14 15 11 H 0.000000 12 C 2.091529 0.000000 13 C 2.763190 1.507758 0.000000 14 H 3.041345 1.076966 2.196830 0.000000 15 H 3.640793 2.133353 1.085565 2.452946 0.000000 16 H 2.494885 2.142356 1.084267 3.062800 1.752143 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): 5.0463878 2.6477689 1.9650030 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 221.6437940181 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=4687356. SCF Done: E(RHF) = -231.690487588 A.U. after 10 cycles Convg = 0.1987D-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= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.51D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022087 0.000205257 0.000060651 2 1 -0.000008597 0.000020513 0.000015925 3 1 -0.000005779 0.000024515 -0.000005139 4 6 0.000186553 0.000299760 0.000090051 5 6 0.000945251 -0.000480327 0.000158294 6 1 -0.000058765 0.000059800 0.000068975 7 1 0.000091851 -0.000047926 0.000011043 8 1 0.000165619 -0.000082202 -0.000063858 9 6 -0.000945704 -0.000479436 -0.000158289 10 1 -0.000091896 -0.000047839 -0.000011042 11 1 -0.000165697 -0.000082045 0.000063859 12 6 -0.000186269 0.000299936 -0.000090054 13 6 0.000022281 0.000205236 -0.000060653 14 1 0.000058822 0.000059744 -0.000068976 15 1 0.000008616 0.000020504 -0.000015925 16 1 0.000005803 0.000024510 0.000005138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945704 RMS 0.000240715 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 9.73980 # 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 0.719621 -1.124524 0.297484 2 1 0 1.193283 -2.073919 0.067409 3 1 0 0.660902 -1.038590 1.376781 4 6 0 1.541602 0.002039 -0.275582 5 6 0 1.823966 1.123607 0.351763 6 1 0 1.878896 -0.142094 -1.288247 7 1 0 2.390980 1.906566 -0.115002 8 1 0 1.494798 1.308129 1.357558 9 6 0 -1.822904 1.125326 -0.351775 10 1 0 -2.389178 1.908825 0.114982 11 1 0 -1.493562 1.309526 -1.357571 12 6 0 -1.541600 0.003498 0.275582 13 6 0 -0.720683 -1.123846 -0.297472 14 1 0 -1.879029 -0.140306 1.288249 15 1 0 -1.195241 -2.072791 -0.067387 16 1 0 -0.661883 -1.037979 -1.376770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085652 0.000000 3 H 1.084304 1.752082 0.000000 4 C 1.507713 2.132737 2.142159 0.000000 5 C 2.505317 3.271512 2.660540 1.315753 0.000000 6 H 2.196276 2.457603 3.064243 1.077048 2.072354 7 H 3.485841 4.160771 3.727268 2.091519 1.073499 8 H 2.764499 3.632306 2.490550 2.091700 1.074254 9 C 3.456558 4.416816 3.720179 3.547884 3.714112 10 H 4.347315 5.357102 4.425198 4.386275 4.292227 11 H 3.682660 4.549440 4.199053 3.477419 3.736627 12 C 2.527060 3.440724 2.673874 3.132079 3.547884 13 C 1.558348 2.167727 2.172365 2.527060 3.456558 14 H 2.950133 3.829936 2.695552 3.763847 4.023264 15 H 2.167727 2.392325 2.569137 3.440724 4.416816 16 H 2.172365 2.569137 3.054800 2.673874 3.720179 6 7 8 9 10 6 H 0.000000 7 H 2.415728 0.000000 8 H 3.041539 1.824747 0.000000 9 C 4.023264 4.292227 3.736627 0.000000 10 H 4.938803 4.785689 4.121905 1.073499 0.000000 11 H 3.672258 4.121905 4.037601 1.074254 1.824747 12 C 3.763847 4.386275 3.477420 1.315753 2.091519 13 C 2.950133 4.347315 3.682660 2.505317 3.485841 14 H 4.556351 4.938803 3.672258 2.072354 2.415728 15 H 3.829936 5.357102 4.549440 3.271512 4.160771 16 H 2.695552 4.425198 4.199053 2.660540 3.727268 11 12 13 14 15 11 H 0.000000 12 C 2.091700 0.000000 13 C 2.764499 1.507713 0.000000 14 H 3.041539 1.077048 2.196276 0.000000 15 H 3.632306 2.132737 1.085652 2.457603 0.000000 16 H 2.490550 2.142159 1.084304 3.064243 1.752082 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): 5.0834250 2.6050237 1.9492205 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 221.3427792015 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=4687356. SCF Done: E(RHF) = -231.690639542 A.U. after 10 cycles Convg = 0.2175D-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= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004303 0.000156852 0.000009443 2 1 -0.000003188 0.000013297 0.000001776 3 1 0.000000522 0.000013052 -0.000003077 4 6 0.000145269 0.000354159 0.000080295 5 6 0.000748173 -0.000484722 0.000166381 6 1 -0.000066815 0.000077824 0.000100098 7 1 0.000075082 -0.000033612 0.000013064 8 1 0.000152842 -0.000097345 -0.000097612 9 6 -0.000748630 -0.000484017 -0.000166376 10 1 -0.000075114 -0.000033541 -0.000013064 11 1 -0.000152934 -0.000097200 0.000097614 12 6 -0.000144934 0.000354296 -0.000080299 13 6 0.000004451 0.000156848 -0.000009445 14 1 0.000066889 0.000077760 -0.000100099 15 1 0.000003200 0.000013294 -0.000001777 16 1 -0.000000510 0.000013052 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748630 RMS 0.000211178 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.05377 # 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 0.719623 -1.119930 0.296870 2 1 0 1.192781 -2.069559 0.066252 3 1 0 0.662237 -1.034228 1.376308 4 6 0 1.542822 0.005648 -0.276281 5 6 0 1.849511 1.115779 0.359891 6 1 0 1.861611 -0.130060 -1.296168 7 1 0 2.418106 1.897544 -0.106894 8 1 0 1.539892 1.291763 1.373519 9 6 0 -1.848456 1.117522 -0.359903 10 1 0 -2.416312 1.899829 0.106875 11 1 0 -1.538671 1.293202 -1.373532 12 6 0 -1.542816 0.007108 0.276281 13 6 0 -0.720680 -1.119253 -0.296858 14 1 0 -1.861733 -0.128288 1.296169 15 1 0 -1.194735 -2.068432 -0.066230 16 1 0 -0.663214 -1.033616 -1.376297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085752 0.000000 3 H 1.084354 1.752036 0.000000 4 C 1.507676 2.132215 2.141920 0.000000 5 C 2.505796 3.265562 2.658054 1.315737 0.000000 6 H 2.195849 2.462758 3.065639 1.077131 2.072388 7 H 3.486119 4.155635 3.725352 2.091431 1.073474 8 H 2.765552 3.623246 2.486065 2.091875 1.074372 9 C 3.468799 4.425857 3.734707 3.569877 3.767369 10 H 4.357652 5.365001 4.438200 4.405618 4.344652 11 H 3.703153 4.565300 4.221676 3.515303 3.809988 12 C 2.527700 3.440951 2.675201 3.134723 3.569877 13 C 1.557878 2.167086 2.172366 2.527700 3.468799 14 H 2.940298 3.822471 2.682830 3.752537 4.024631 15 H 2.167086 2.391189 2.568821 3.440951 4.425857 16 H 2.172366 2.568821 3.055103 2.675201 3.734707 6 7 8 9 10 6 H 0.000000 7 H 2.415623 0.000000 8 H 3.041761 1.824789 0.000000 9 C 4.024630 4.344652 3.809989 0.000000 10 H 4.938583 4.839143 4.198295 1.073474 0.000000 11 H 3.686947 4.198295 4.125996 1.074372 1.824789 12 C 3.752537 4.405618 3.515303 1.315737 2.091431 13 C 2.940298 4.357652 3.703153 2.505796 3.486119 14 H 4.536905 4.938583 3.686947 2.072388 2.415623 15 H 3.822471 5.365001 4.565300 3.265562 4.155635 16 H 2.682830 4.438200 4.221676 2.658054 3.725352 11 12 13 14 15 11 H 0.000000 12 C 2.091875 0.000000 13 C 2.765552 1.507676 0.000000 14 H 3.041761 1.077131 2.195849 0.000000 15 H 3.623246 2.132215 1.085752 2.462758 0.000000 16 H 2.486065 2.141920 1.084354 3.065639 1.752036 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): 5.1202450 2.5651812 1.9345796 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 221.0655293972 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=4687356. SCF Done: E(RHF) = -231.690769886 A.U. after 10 cycles Convg = 0.2471D-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= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.40D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007714 0.000116668 -0.000025106 2 1 -0.000000956 0.000010150 -0.000007343 3 1 0.000005203 0.000004828 -0.000005052 4 6 0.000119937 0.000396757 0.000074222 5 6 0.000591396 -0.000488617 0.000168520 6 1 -0.000075028 0.000093090 0.000138742 7 1 0.000061777 -0.000022429 0.000015875 8 1 0.000144640 -0.000110850 -0.000138978 9 6 -0.000591858 -0.000488060 -0.000168515 10 1 -0.000061798 -0.000022370 -0.000015874 11 1 -0.000144745 -0.000110712 0.000138979 12 6 -0.000119562 0.000396869 -0.000074227 13 6 -0.000007604 0.000116676 0.000025105 14 1 0.000075116 0.000093017 -0.000138743 15 1 0.000000965 0.000010149 0.000007343 16 1 -0.000005198 0.000004833 0.000005052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591858 RMS 0.000193582 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.36777 # 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 0.720057 -1.115921 0.295152 2 1 0 1.192958 -2.065085 0.061601 3 1 0 0.665534 -1.032412 1.374970 4 6 0 1.542836 0.010324 -0.277219 5 6 0 1.873989 1.107540 0.368987 6 1 0 1.841647 -0.114347 -1.304618 7 1 0 2.442859 1.889500 -0.097089 8 1 0 1.585330 1.272324 1.390768 9 6 0 -1.872942 1.109306 -0.368999 10 1 0 -2.441074 1.891807 0.097069 11 1 0 -1.584127 1.273806 -1.390782 12 6 0 -1.542826 0.011784 0.277219 13 6 0 -0.721111 -1.115243 -0.295140 14 1 0 -1.841754 -0.112594 1.304619 15 1 0 -1.194908 -2.063958 -0.061580 16 1 0 -0.666509 -1.031797 -1.374959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085861 0.000000 3 H 1.084414 1.752007 0.000000 4 C 1.507648 2.131792 2.141655 0.000000 5 C 2.506150 3.259423 2.655514 1.315723 0.000000 6 H 2.195536 2.468346 3.066965 1.077209 2.072440 7 H 3.486323 4.150443 3.723360 2.091360 1.073453 8 H 2.766366 3.613715 2.481548 2.092040 1.074483 9 C 3.480858 4.434175 3.751298 3.589391 3.818915 10 H 4.367884 5.372563 4.453661 4.421720 4.394176 11 H 3.723229 4.579280 4.246057 3.551663 3.883684 12 C 2.528375 3.441568 2.678107 3.135078 3.589391 13 C 1.557373 2.166362 2.172306 2.528375 3.480858 14 H 2.930625 3.816646 2.671611 3.738017 4.021303 15 H 2.166362 2.391041 2.566906 3.441568 4.434175 16 H 2.172306 2.566906 3.055561 2.678107 3.751298 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041983 1.824824 0.000000 9 C 4.021303 4.394176 3.883684 0.000000 10 H 4.932654 4.887791 4.274265 1.073453 0.000000 11 H 3.697340 4.274265 4.216928 1.074483 1.824824 12 C 3.738017 4.421720 3.551663 1.315723 2.091360 13 C 2.930625 4.367884 3.723229 2.506150 3.486323 14 H 4.513929 4.932654 3.697340 2.072440 2.415571 15 H 3.816646 5.372563 4.579281 3.259423 4.150443 16 H 2.671611 4.453661 4.246057 2.655514 3.723360 11 12 13 14 15 11 H 0.000000 12 C 2.092040 0.000000 13 C 2.766366 1.507648 0.000000 14 H 3.041983 1.077209 2.195536 0.000000 15 H 3.613715 2.131792 1.085861 2.468346 0.000000 16 H 2.481548 2.141655 1.084414 3.066965 1.752007 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): 5.1566957 2.5283848 1.9211123 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 220.8137398918 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=4687356. SCF Done: E(RHF) = -231.690884754 A.U. after 10 cycles Convg = 0.2637D-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= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.31D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015563 0.000084747 -0.000046111 2 1 -0.000001618 0.000011042 -0.000012211 3 1 0.000008721 -0.000000529 -0.000010666 4 6 0.000106910 0.000424701 0.000070867 5 6 0.000471831 -0.000488534 0.000166078 6 1 -0.000081526 0.000103965 0.000178972 7 1 0.000051024 -0.000014968 0.000019604 8 1 0.000138543 -0.000120758 -0.000181572 9 6 -0.000472292 -0.000488090 -0.000166073 10 1 -0.000051038 -0.000014920 -0.000019604 11 1 -0.000138657 -0.000120625 0.000181574 12 6 -0.000106509 0.000424801 -0.000070872 13 6 -0.000015483 0.000084762 0.000046110 14 1 0.000081624 0.000103886 -0.000178973 15 1 0.000001629 0.000011040 0.000012211 16 1 -0.000008722 -0.000000521 0.000010666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488534 RMS 0.000184295 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 10.68185 # 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 0.720820 -1.112414 0.292578 2 1 0 1.193681 -2.060515 0.054154 3 1 0 0.670339 -1.032721 1.372947 4 6 0 1.541835 0.015883 -0.278234 5 6 0 1.897421 1.098978 0.378697 6 1 0 1.819562 -0.095582 -1.313107 7 1 0 2.465494 1.882288 -0.086042 8 1 0 1.630763 1.250356 1.408601 9 6 0 -1.896382 1.100765 -0.378708 10 1 0 -2.463715 1.884617 0.086022 11 1 0 -1.629581 1.251881 -1.408614 12 6 0 -1.541819 0.017343 0.278234 13 6 0 -0.721870 -1.111735 -0.292567 14 1 0 -1.819651 -0.093850 1.313108 15 1 0 -1.195626 -2.059388 -0.054133 16 1 0 -0.671314 -1.032102 -1.372936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085974 0.000000 3 H 1.084479 1.751988 0.000000 4 C 1.507629 2.131461 2.141372 0.000000 5 C 2.506403 3.253148 2.652999 1.315710 0.000000 6 H 2.195314 2.474286 3.068196 1.077274 2.072495 7 H 3.486471 4.145222 3.721358 2.091304 1.073436 8 H 2.766981 3.603809 2.477120 2.092186 1.074581 9 C 3.492640 4.441796 3.769365 3.606715 3.868669 10 H 4.377913 5.379742 4.470943 4.435006 4.440990 11 H 3.742770 4.591565 4.271548 3.586548 3.956969 12 C 2.529049 3.442479 2.682289 3.133461 3.606715 13 C 1.556840 2.165580 2.172194 2.529049 3.492640 14 H 2.921121 3.812205 2.661787 3.720752 4.014048 15 H 2.165580 2.391760 2.563675 3.442479 4.441796 16 H 2.172194 2.563675 3.056126 2.682289 3.769365 6 7 8 9 10 6 H 0.000000 7 H 2.415551 0.000000 8 H 3.042185 1.824849 0.000000 9 C 4.014048 4.440990 3.956969 0.000000 10 H 4.921911 4.932213 4.349282 1.073436 0.000000 11 H 3.704236 4.349282 4.308891 1.074581 1.824849 12 C 3.720752 4.435006 3.586548 1.315710 2.091304 13 C 2.921121 4.377913 3.742770 2.506403 3.486471 14 H 4.487859 4.921911 3.704236 2.072495 2.415551 15 H 3.812205 5.379742 4.591565 3.253148 4.145222 16 H 2.661787 4.470943 4.271548 2.652999 3.721358 11 12 13 14 15 11 H 0.000000 12 C 2.092186 0.000000 13 C 2.766981 1.507629 0.000000 14 H 3.042185 1.077274 2.195314 0.000000 15 H 3.603809 2.131461 1.085974 2.474286 0.000000 16 H 2.477120 2.141372 1.084479 3.068196 1.751988 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): 5.1930055 2.4943879 1.9086804 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 220.5858984177 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=4687356. SCF Done: E(RHF) = -231.690988516 A.U. after 10 cycles Convg = 0.2621D-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= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-15 1.32D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020502 0.000060699 -0.000057347 2 1 -0.000003953 0.000014436 -0.000014083 3 1 0.000011257 -0.000003679 -0.000017923 4 6 0.000101920 0.000439178 0.000069811 5 6 0.000383173 -0.000483937 0.000159991 6 1 -0.000084932 0.000109928 0.000215253 7 1 0.000042396 -0.000010743 0.000023601 8 1 0.000132420 -0.000126167 -0.000219651 9 6 -0.000383630 -0.000483576 -0.000159987 10 1 -0.000042407 -0.000010703 -0.000023601 11 1 -0.000132539 -0.000126039 0.000219652 12 6 -0.000101505 0.000439274 -0.000069816 13 6 -0.000020445 0.000060719 0.000057347 14 1 0.000085036 0.000109846 -0.000215254 15 1 0.000003967 0.000014432 0.000014083 16 1 -0.000011260 -0.000003668 0.000017923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483937 RMS 0.000179447 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.99603 # 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 0.721804 -1.109284 0.289403 2 1 0 1.194791 -2.055840 0.044657 3 1 0 0.676195 -1.034652 1.370415 4 6 0 1.540052 0.022133 -0.279181 5 6 0 1.919969 1.090146 0.388709 6 1 0 1.795927 -0.074429 -1.321212 7 1 0 2.486446 1.875689 -0.074173 8 1 0 1.676025 1.226393 1.426413 9 6 0 -1.918939 1.091955 -0.388721 10 1 0 -2.484673 1.878037 0.074154 11 1 0 -1.674865 1.227961 -1.426426 12 6 0 -1.540031 0.023590 0.279181 13 6 0 -0.722852 -1.108605 -0.289392 14 1 0 -1.795997 -0.072718 1.321213 15 1 0 -1.196733 -2.054711 -0.044635 16 1 0 -0.677172 -1.034027 -1.370404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086088 0.000000 3 H 1.084544 1.751971 0.000000 4 C 1.507621 2.131208 2.141077 0.000000 5 C 2.506583 3.246766 2.650564 1.315700 0.000000 6 H 2.195165 2.480515 3.069314 1.077323 2.072547 7 H 3.486576 4.139977 3.719399 2.091258 1.073421 8 H 2.767439 3.593591 2.472877 2.092315 1.074664 9 C 3.504116 4.448792 3.788368 3.622311 3.916838 10 H 4.387700 5.386531 4.489447 4.446081 4.485598 11 H 3.761756 4.602430 4.297583 3.620206 4.029460 12 C 2.529704 3.443586 2.687438 3.130284 3.622311 13 C 1.556289 2.164763 2.172040 2.529704 3.504116 14 H 2.911773 3.808829 2.653200 3.701281 4.003776 15 H 2.164763 2.393190 2.559442 3.443586 4.448792 16 H 2.172040 2.559442 3.056745 2.687438 3.788368 6 7 8 9 10 6 H 0.000000 7 H 2.415549 0.000000 8 H 3.042361 1.824863 0.000000 9 C 4.003776 4.485598 4.029460 0.000000 10 H 4.907413 4.973332 4.423194 1.073421 0.000000 11 H 3.708597 4.423194 4.400813 1.074664 1.824863 12 C 3.701281 4.446081 3.620206 1.315700 2.091258 13 C 2.911773 4.387700 3.761756 2.506583 3.486576 14 H 4.459185 4.907413 3.708597 2.072547 2.415549 15 H 3.808829 5.386531 4.602430 3.246766 4.139977 16 H 2.653200 4.489447 4.297583 2.650564 3.719399 11 12 13 14 15 11 H 0.000000 12 C 2.092315 0.000000 13 C 2.767439 1.507621 0.000000 14 H 3.042361 1.077323 2.195165 0.000000 15 H 3.593591 2.131208 1.086088 2.480515 0.000000 16 H 2.472877 2.141077 1.084544 3.069314 1.751971 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): 5.2296479 2.4627218 1.8970549 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 220.3784852372 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=4687356. SCF Done: E(RHF) = -231.691083979 A.U. after 10 cycles Convg = 0.2511D-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= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-15 1.35D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023378 0.000043438 -0.000062223 2 1 -0.000006722 0.000018582 -0.000014164 3 1 0.000012894 -0.000005316 -0.000024872 4 6 0.000101751 0.000443894 0.000070828 5 6 0.000317460 -0.000476294 0.000150932 6 1 -0.000084926 0.000111591 0.000245026 7 1 0.000035671 -0.000008716 0.000027134 8 1 0.000125184 -0.000127425 -0.000250693 9 6 -0.000317909 -0.000475995 -0.000150928 10 1 -0.000035679 -0.000008683 -0.000027134 11 1 -0.000125304 -0.000127304 0.000250695 12 6 -0.000101332 0.000443989 -0.000070833 13 6 -0.000023337 0.000043461 0.000062223 14 1 0.000085032 0.000111508 -0.000245028 15 1 0.000006740 0.000018575 0.000014164 16 1 -0.000012899 -0.000005304 0.000024872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476294 RMS 0.000176432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 11.31026 # 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 0.722923 -1.106407 0.285838 2 1 0 1.196151 -2.051037 0.033738 3 1 0 0.682725 -1.037752 1.367522 4 6 0 1.537706 0.028910 -0.279946 5 6 0 1.941842 1.081071 0.398794 6 1 0 1.771218 -0.051441 -1.328620 7 1 0 2.506165 1.869482 -0.061803 8 1 0 1.721075 1.200862 1.443763 9 6 0 -1.940820 1.082901 -0.398806 10 1 0 -2.504398 1.871849 0.061783 11 1 0 -1.719940 1.202472 -1.443775 12 6 0 -1.537678 0.030366 0.279946 13 6 0 -0.723967 -1.105726 -0.285826 14 1 0 -1.771265 -0.049754 1.328620 15 1 0 -1.198088 -2.049907 -0.033717 16 1 0 -0.683705 -1.037121 -1.367511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086198 0.000000 3 H 1.084606 1.751951 0.000000 4 C 1.507623 2.131019 2.140774 0.000000 5 C 2.506707 3.240281 2.648248 1.315696 0.000000 6 H 2.195073 2.486987 3.070310 1.077358 2.072596 7 H 3.486649 4.134699 3.717514 2.091221 1.073407 8 H 2.767777 3.583095 2.468882 2.092431 1.074731 9 C 3.515299 4.455249 3.807896 3.636642 3.963740 10 H 4.397250 5.392948 4.508712 4.455536 4.528571 11 H 3.780220 4.612153 4.323748 3.652945 4.101030 12 C 2.530336 3.444804 2.693304 3.125934 3.636642 13 C 1.555728 2.163929 2.171858 2.530336 3.515299 14 H 2.902565 3.806234 2.645699 3.680077 3.991304 15 H 2.163929 2.395189 2.554484 3.444804 4.455249 16 H 2.171858 2.554484 3.057375 2.693304 3.807896 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042513 1.824869 0.000000 9 C 3.991304 4.528571 4.101030 0.000000 10 H 4.890107 5.012087 4.496077 1.073407 0.000000 11 H 3.711299 4.496077 4.492045 1.074731 1.824869 12 C 3.680077 4.455536 3.652945 1.315696 2.091221 13 C 2.902565 4.397250 3.780220 2.506707 3.486649 14 H 4.428331 4.890108 3.711299 2.072596 2.415558 15 H 3.806234 5.392948 4.612153 3.240281 4.134699 16 H 2.645699 4.508712 4.323748 2.648248 3.717514 11 12 13 14 15 11 H 0.000000 12 C 2.092431 0.000000 13 C 2.767777 1.507623 0.000000 14 H 3.042513 1.077358 2.195073 0.000000 15 H 3.583095 2.131019 1.086198 2.486987 0.000000 16 H 2.468882 2.140774 1.084606 3.070310 1.751951 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): 5.2671574 2.4328890 1.8859998 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 220.1875217814 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=4687356. SCF Done: E(RHF) = -231.691172800 A.U. after 10 cycles Convg = 0.2407D-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 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-15 1.42D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024779 0.000031391 -0.000063181 2 1 -0.000009218 0.000022397 -0.000013277 3 1 0.000013755 -0.000005985 -0.000030529 4 6 0.000104509 0.000442486 0.000073567 5 6 0.000267045 -0.000467115 0.000139446 6 1 -0.000081948 0.000109994 0.000268357 7 1 0.000030535 -0.000007939 0.000029827 8 1 0.000116583 -0.000125448 -0.000274914 9 6 -0.000267486 -0.000466865 -0.000139441 10 1 -0.000030542 -0.000007910 -0.000029827 11 1 -0.000116701 -0.000125335 0.000274915 12 6 -0.000104091 0.000442584 -0.000073572 13 6 -0.000024749 0.000031415 0.000063181 14 1 0.000082052 0.000109914 -0.000268359 15 1 0.000009239 0.000022388 0.000013277 16 1 -0.000013760 -0.000005972 0.000030530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467115 RMS 0.000173951 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.62452 # 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 0.724113 -1.103678 0.282037 2 1 0 1.197657 -2.046083 0.021870 3 1 0 0.689655 -1.041670 1.364378 4 6 0 1.534968 0.036098 -0.280450 5 6 0 1.963224 1.071761 0.408797 6 1 0 1.745789 -0.027032 -1.335115 7 1 0 2.525029 1.863490 -0.049148 8 1 0 1.765924 1.174068 1.460354 9 6 0 -1.962211 1.073610 -0.408808 10 1 0 -2.523267 1.865874 0.049129 11 1 0 -1.764814 1.175721 -1.460367 12 6 0 -1.534933 0.037551 0.280449 13 6 0 -0.725155 -1.102997 -0.282025 14 1 0 -1.745814 -0.025369 1.335115 15 1 0 -1.199589 -2.044951 -0.021848 16 1 0 -0.690639 -1.041032 -1.364368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086305 0.000000 3 H 1.084664 1.751925 0.000000 4 C 1.507636 2.130881 2.140467 0.000000 5 C 2.506791 3.233691 2.646073 1.315699 0.000000 6 H 2.195032 2.493676 3.071184 1.077381 2.072644 7 H 3.486698 4.129373 3.715724 2.091191 1.073393 8 H 2.768020 3.572330 2.465170 2.092538 1.074787 9 C 3.526215 4.461248 3.827662 3.650092 4.009679 10 H 4.406582 5.399021 4.528418 4.463853 4.570403 11 H 3.798208 4.620961 4.349762 3.685038 4.171672 12 C 2.530948 3.446076 2.699706 3.120722 3.650092 13 C 1.555167 2.163093 2.171657 2.530948 3.526215 14 H 2.893486 3.804197 2.639173 3.657507 3.977276 15 H 2.163093 2.397644 2.549008 3.446076 4.461248 16 H 2.171657 2.549008 3.057984 2.699706 3.827662 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042646 1.824867 0.000000 9 C 3.977276 4.570403 4.171672 0.000000 10 H 4.870736 5.049253 4.568076 1.073393 0.000000 11 H 3.713036 4.568076 4.582219 1.074787 1.824867 12 C 3.657507 4.463853 3.685038 1.315699 2.091191 13 C 2.893486 4.406582 3.798208 2.506791 3.486698 14 H 4.395614 4.870736 3.713036 2.072644 2.415574 15 H 3.804197 5.399021 4.620961 3.233691 4.129373 16 H 2.639173 4.528418 4.349762 2.646073 3.715724 11 12 13 14 15 11 H 0.000000 12 C 2.092538 0.000000 13 C 2.768020 1.507636 0.000000 14 H 3.042646 1.077381 2.195032 0.000000 15 H 3.572330 2.130881 1.086305 2.493676 0.000000 16 H 2.465170 2.140467 1.084664 3.071184 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3060163 2.4044719 1.8753189 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 220.0095247673 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=4687356. SCF Done: E(RHF) = -231.691255830 A.U. after 10 cycles Convg = 0.2370D-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= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.48D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025117 0.000022962 -0.000061680 2 1 -0.000011213 0.000025482 -0.000011867 3 1 0.000013995 -0.000006042 -0.000034727 4 6 0.000109229 0.000437291 0.000077533 5 6 0.000225684 -0.000457049 0.000125908 6 1 -0.000076649 0.000106045 0.000286445 7 1 0.000026575 -0.000007785 0.000031628 8 1 0.000106702 -0.000121101 -0.000293673 9 6 -0.000226116 -0.000456837 -0.000125904 10 1 -0.000026583 -0.000007760 -0.000031628 11 1 -0.000106817 -0.000120998 0.000293675 12 6 -0.000108816 0.000437393 -0.000077537 13 6 -0.000025095 0.000022987 0.000061680 14 1 0.000076749 0.000105969 -0.000286446 15 1 0.000011237 0.000025472 0.000011867 16 1 -0.000014001 -0.000006028 0.000034727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457049 RMS 0.000171440 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.93879 # 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 0.725333 -1.101022 0.278107 2 1 0 1.199237 -2.040958 0.009383 3 1 0 0.696795 -1.046154 1.361060 4 6 0 1.531968 0.043610 -0.280639 5 6 0 1.984260 1.062218 0.418617 6 1 0 1.719901 -0.001496 -1.340555 7 1 0 2.543323 1.857576 -0.036354 8 1 0 1.810589 1.146223 1.475995 9 6 0 -1.983256 1.064087 -0.418628 10 1 0 -2.541567 1.859978 0.036335 11 1 0 -1.809505 1.147917 -1.476007 12 6 0 -1.531926 0.045060 0.280639 13 6 0 -0.726373 -1.100339 -0.278096 14 1 0 -1.719902 0.000143 1.340555 15 1 0 -1.201164 -2.039825 -0.009362 16 1 0 -0.697783 -1.045509 -1.361049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086406 0.000000 3 H 1.084718 1.751889 0.000000 4 C 1.507660 2.130786 2.140158 0.000000 5 C 2.506840 3.226986 2.644049 1.315709 0.000000 6 H 2.195038 2.500567 3.071935 1.077393 2.072694 7 H 3.486729 4.123983 3.714038 2.091169 1.073380 8 H 2.768181 3.561296 2.461760 2.092641 1.074833 9 C 3.536890 4.466852 3.847477 3.662951 4.054894 10 H 4.415724 5.404780 4.548351 4.471393 4.611472 11 H 3.815763 4.629021 4.375436 3.716697 4.241415 12 C 2.531547 3.447361 2.706521 3.114880 3.662951 13 C 1.554610 2.162263 2.171446 2.531547 3.536890 14 H 2.884534 3.802563 2.633549 3.633843 3.962170 15 H 2.162263 2.400474 2.543165 3.447361 4.466852 16 H 2.171446 2.543165 3.058550 2.706521 3.847477 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042768 1.824862 0.000000 9 C 3.962170 4.611472 4.241415 0.000000 10 H 4.849848 5.085411 4.639324 1.073380 0.000000 11 H 3.714324 4.639324 4.671124 1.074833 1.824862 12 C 3.633843 4.471393 3.716697 1.315709 2.091169 13 C 2.884534 4.415724 3.815763 2.506840 3.486729 14 H 4.361261 4.849848 3.714324 2.072694 2.415598 15 H 3.802563 5.404780 4.629021 3.226986 4.123983 16 H 2.633549 4.548351 4.375436 2.644049 3.714038 11 12 13 14 15 11 H 0.000000 12 C 2.092641 0.000000 13 C 2.768181 1.507660 0.000000 14 H 3.042768 1.077393 2.195038 0.000000 15 H 3.561296 2.130786 1.086406 2.500567 0.000000 16 H 2.461760 2.140158 1.084718 3.071935 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3466194 2.3771571 1.8648647 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 219.8417764798 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=4687356. SCF Done: E(RHF) = -231.691333330 A.U. after 10 cycles Convg = 0.2416D-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= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-15 1.53D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024661 0.000016832 -0.000058458 2 1 -0.000012720 0.000027794 -0.000010123 3 1 0.000013749 -0.000005689 -0.000037650 4 6 0.000115491 0.000429371 0.000082197 5 6 0.000188682 -0.000445958 0.000110478 6 1 -0.000069569 0.000100334 0.000300559 7 1 0.000023376 -0.000007900 0.000032614 8 1 0.000095655 -0.000114962 -0.000308381 9 6 -0.000189104 -0.000445781 -0.000110473 10 1 -0.000023384 -0.000007878 -0.000032614 11 1 -0.000095764 -0.000114868 0.000308382 12 6 -0.000115085 0.000429479 -0.000082202 13 6 -0.000024645 0.000016856 0.000058458 14 1 0.000069664 0.000100265 -0.000300561 15 1 0.000012747 0.000027782 0.000010123 16 1 -0.000013754 -0.000005676 0.000037650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445958 RMS 0.000168635 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.25307 # 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 0.726554 -1.098381 0.274126 2 1 0 1.200841 -2.035648 -0.003487 3 1 0 0.704012 -1.051020 1.357624 4 6 0 1.528801 0.051387 -0.280478 5 6 0 2.005056 1.052443 0.428187 6 1 0 1.693750 0.024957 -1.344845 7 1 0 2.561259 1.851644 -0.023513 8 1 0 1.855079 1.117477 1.490556 9 6 0 -2.004061 1.054332 -0.428198 10 1 0 -2.559509 1.854063 0.023494 11 1 0 -1.854023 1.119213 -1.490567 12 6 0 -1.528752 0.052834 0.280478 13 6 0 -0.727591 -1.097697 -0.274114 14 1 0 -1.693725 0.026571 1.344845 15 1 0 -1.202764 -2.034513 0.003508 16 1 0 -0.705004 -1.050369 -1.357612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086502 0.000000 3 H 1.084767 1.751843 0.000000 4 C 1.507697 2.130727 2.139849 0.000000 5 C 2.506859 3.220156 2.642182 1.315727 0.000000 6 H 2.195090 2.507647 3.072563 1.077397 2.072747 7 H 3.486743 4.118517 3.712461 2.091155 1.073368 8 H 2.768266 3.549984 2.458659 2.092741 1.074872 9 C 3.547350 4.472109 3.867211 3.675437 4.099564 10 H 4.424698 5.410251 4.568367 4.478428 4.652057 11 H 3.832916 4.636459 4.400641 3.748075 4.310286 12 C 2.532141 3.448633 2.713664 3.108585 3.675437 13 C 1.554062 2.161445 2.171229 2.532141 3.547350 14 H 2.875710 3.801219 2.628785 3.609289 3.946348 15 H 2.161445 2.403616 2.537061 3.448633 4.472109 16 H 2.171229 2.537061 3.059058 2.713664 3.867211 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042881 1.824855 0.000000 9 C 3.946348 4.652057 4.310286 0.000000 10 H 4.827856 5.120985 4.709928 1.073368 0.000000 11 H 3.715551 4.709928 4.758628 1.074872 1.824855 12 C 3.609289 4.478428 3.748075 1.315727 2.091155 13 C 2.875710 4.424698 3.832916 2.506859 3.486743 14 H 4.325439 4.827856 3.715551 2.072747 2.415632 15 H 3.801219 5.410251 4.636459 3.220156 4.118517 16 H 2.628785 4.568367 4.400641 2.642182 3.712461 11 12 13 14 15 11 H 0.000000 12 C 2.092741 0.000000 13 C 2.768266 1.507697 0.000000 14 H 3.042881 1.077397 2.195090 0.000000 15 H 3.549984 2.130727 1.086502 2.507647 0.000000 16 H 2.458659 2.139849 1.084767 3.072563 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3892867 2.3507155 1.8545292 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 219.6822059049 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=4687356. SCF Done: E(RHF) = -231.691405098 A.U. after 10 cycles Convg = 0.2493D-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 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-15 1.55D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023562 0.000012033 -0.000053803 2 1 -0.000013821 0.000029389 -0.000008101 3 1 0.000013107 -0.000005032 -0.000039530 4 6 0.000123166 0.000418965 0.000087076 5 6 0.000152615 -0.000433269 0.000093112 6 1 -0.000061050 0.000093172 0.000311605 7 1 0.000020591 -0.000008086 0.000032863 8 1 0.000083476 -0.000107332 -0.000320054 9 6 -0.000153024 -0.000433125 -0.000093108 10 1 -0.000020599 -0.000008067 -0.000032863 11 1 -0.000083577 -0.000107249 0.000320055 12 6 -0.000122770 0.000419080 -0.000087081 13 6 -0.000023551 0.000012055 0.000053803 14 1 0.000061138 0.000093110 -0.000311606 15 1 0.000013849 0.000029376 0.000008101 16 1 -0.000013111 -0.000005019 0.000039530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433269 RMS 0.000165383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.56735 # 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 0.727756 -1.095709 0.270149 2 1 0 1.202436 -2.030140 -0.016558 3 1 0 0.711206 -1.056127 1.354112 4 6 0 1.525548 0.059380 -0.279942 5 6 0 2.025694 1.042435 0.437459 6 1 0 1.667498 0.052158 -1.347917 7 1 0 2.579004 1.845616 -0.010693 8 1 0 1.899395 1.087948 1.503948 9 6 0 -2.024709 1.044343 -0.437470 10 1 0 -2.577259 1.848052 0.010674 11 1 0 -1.898366 1.089726 -1.503960 12 6 0 -1.525491 0.060824 0.279941 13 6 0 -0.728791 -1.095024 -0.270138 14 1 0 -1.667448 0.053747 1.347917 15 1 0 -1.204353 -2.029003 0.016580 16 1 0 -0.712203 -1.055468 -1.354100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086593 0.000000 3 H 1.084811 1.751784 0.000000 4 C 1.507747 2.130697 2.139542 0.000000 5 C 2.506849 3.213192 2.640472 1.315753 0.000000 6 H 2.195189 2.514909 3.073069 1.077392 2.072805 7 H 3.486744 4.112963 3.710994 2.091149 1.073356 8 H 2.768276 3.538385 2.455870 2.092839 1.074906 9 C 3.557613 4.477061 3.886768 3.687721 4.143823 10 H 4.433529 5.415460 4.588363 4.485179 4.692371 11 H 3.849689 4.643372 4.425282 3.779288 4.378309 12 C 2.532743 3.449874 2.721072 3.101985 3.687721 13 C 1.553525 2.160644 2.171011 2.532743 3.557613 14 H 2.867026 3.800081 2.624853 3.584017 3.930107 15 H 2.160644 2.407017 2.530780 3.449874 4.477061 16 H 2.171011 2.530780 3.059494 2.721072 3.886768 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042988 1.824848 0.000000 9 C 3.930107 4.692371 4.378309 0.000000 10 H 4.805099 5.156308 4.779964 1.073356 0.000000 11 H 3.717027 4.779964 4.844636 1.074906 1.824848 12 C 3.584017 4.485179 3.779288 1.315753 2.091149 13 C 2.867026 4.433529 3.849689 2.506849 3.486744 14 H 4.288286 4.805099 3.717027 2.072805 2.415679 15 H 3.800081 5.415460 4.643372 3.213192 4.112963 16 H 2.624853 4.588363 4.425282 2.640472 3.710994 11 12 13 14 15 11 H 0.000000 12 C 2.092839 0.000000 13 C 2.768276 1.507747 0.000000 14 H 3.042988 1.077392 2.195189 0.000000 15 H 3.538385 2.130697 1.086593 2.514909 0.000000 16 H 2.455870 2.139542 1.084811 3.073069 1.751784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4342926 2.3249713 1.8442293 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 219.5291394283 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=4687356. SCF Done: E(RHF) = -231.691470547 A.U. after 10 cycles Convg = 0.2504D-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= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-15 1.57D-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 0.000021890 0.000007893 -0.000047766 2 1 -0.000014578 0.000030301 -0.000005805 3 1 0.000012113 -0.000004122 -0.000040514 4 6 0.000132264 0.000405879 0.000091750 5 6 0.000114971 -0.000418240 0.000073646 6 1 -0.000051276 0.000084694 0.000320019 7 1 0.000017960 -0.000008216 0.000032395 8 1 0.000070129 -0.000098331 -0.000329226 9 6 -0.000115366 -0.000418132 -0.000073642 10 1 -0.000017967 -0.000008199 -0.000032395 11 1 -0.000070222 -0.000098261 0.000329227 12 6 -0.000131881 0.000406003 -0.000091755 13 6 -0.000021883 0.000007914 0.000047766 14 1 0.000051356 0.000084642 -0.000320020 15 1 0.000014606 0.000030288 0.000005805 16 1 -0.000012117 -0.000004110 0.000040514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418240 RMS 0.000161586 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.88163 # 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 0.728922 -1.092965 0.266228 2 1 0 1.203991 -2.024427 -0.029672 3 1 0 0.718288 -1.061346 1.350566 4 6 0 1.522283 0.067548 -0.279011 5 6 0 2.046246 1.032194 0.446395 6 1 0 1.641305 0.079954 -1.349725 7 1 0 2.596705 1.839422 0.002047 8 1 0 1.943526 1.057743 1.516105 9 6 0 -2.045270 1.034122 -0.446406 10 1 0 -2.594967 1.841874 -0.002066 11 1 0 -1.942526 1.059563 -1.516117 12 6 0 -1.522218 0.068988 0.279010 13 6 0 -0.729954 -1.092278 -0.266217 14 1 0 -1.641228 0.081519 1.349724 15 1 0 -1.205903 -2.023288 0.029693 16 1 0 -0.719290 -1.060681 -1.350555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086678 0.000000 3 H 1.084851 1.751710 0.000000 4 C 1.507812 2.130689 2.139236 0.000000 5 C 2.506811 3.206082 2.638922 1.315787 0.000000 6 H 2.195332 2.522341 3.073450 1.077380 2.072869 7 H 3.486732 4.107309 3.709638 2.091152 1.073344 8 H 2.768213 3.526487 2.453396 2.092935 1.074934 9 C 3.567700 4.481750 3.906066 3.699962 4.187792 10 H 4.442240 5.420436 4.608249 4.491845 4.732605 11 H 3.866104 4.649847 4.449276 3.810436 4.445504 12 C 2.533363 3.451071 2.728692 3.095218 3.699962 13 C 1.553002 2.159860 2.170794 2.533363 3.567700 14 H 2.858493 3.799081 2.621728 3.558198 3.913726 15 H 2.159860 2.410625 2.524391 3.451071 4.481750 16 H 2.170794 2.524391 3.059851 2.728692 3.906066 6 7 8 9 10 6 H 0.000000 7 H 2.415741 0.000000 8 H 3.043089 1.824839 0.000000 9 C 3.913726 4.732605 4.445504 0.000000 10 H 4.781897 5.191674 4.849497 1.073344 0.000000 11 H 3.719027 4.849497 4.929074 1.074934 1.824839 12 C 3.558198 4.491845 3.810436 1.315787 2.091152 13 C 2.858493 4.442240 3.866104 2.506811 3.486732 14 H 4.249947 4.781897 3.719027 2.072869 2.415741 15 H 3.799081 5.420436 4.649847 3.206082 4.107309 16 H 2.621728 4.608249 4.449276 2.638922 3.709638 11 12 13 14 15 11 H 0.000000 12 C 2.092935 0.000000 13 C 2.768213 1.507812 0.000000 14 H 3.043089 1.077380 2.195332 0.000000 15 H 3.526487 2.130689 1.086678 2.522341 0.000000 16 H 2.453396 2.139236 1.084851 3.073450 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4818991 2.2997713 1.8338925 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 219.3810476900 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=4687356. SCF Done: E(RHF) = -231.691528764 A.U. after 10 cycles Convg = 0.2469D-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 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.57D-08. 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 0.000019674 0.000003943 -0.000040316 2 1 -0.000015009 0.000030501 -0.000003242 3 1 0.000010789 -0.000002997 -0.000040639 4 6 0.000142804 0.000389759 0.000095858 5 6 0.000073858 -0.000400114 0.000051876 6 1 -0.000040345 0.000074959 0.000325801 7 1 0.000015289 -0.000008184 0.000031166 8 1 0.000055553 -0.000087991 -0.000335976 9 6 -0.000074236 -0.000400044 -0.000051872 10 1 -0.000015296 -0.000008170 -0.000031166 11 1 -0.000055636 -0.000087934 0.000335977 12 6 -0.000142436 0.000389892 -0.000095862 13 6 -0.000019670 0.000003962 0.000040317 14 1 0.000040415 0.000074917 -0.000325802 15 1 0.000015038 0.000030487 0.000003241 16 1 -0.000010792 -0.000002986 0.000040639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400114 RMS 0.000157199 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.19590 # 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 0.730034 -1.090104 0.262417 2 1 0 1.205480 -2.018502 -0.042657 3 1 0 0.725165 -1.066544 1.347037 4 6 0 1.519088 0.075844 -0.277670 5 6 0 2.066786 1.021719 0.454960 6 1 0 1.615343 0.108186 -1.350234 7 1 0 2.614523 1.832985 0.014645 8 1 0 1.987459 1.026974 1.526974 9 6 0 -2.065820 1.023666 -0.454971 10 1 0 -2.612790 1.835454 -0.014664 11 1 0 -1.986488 1.028835 -1.526985 12 6 0 -1.519015 0.077282 0.277669 13 6 0 -0.731063 -1.089417 -0.262405 14 1 0 -1.615240 0.109726 1.350233 15 1 0 -1.207386 -2.017362 0.042678 16 1 0 -0.726172 -1.065872 -1.347025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138933 0.000000 5 C 2.506746 3.198815 2.637535 1.315827 0.000000 6 H 2.195521 2.529930 3.073707 1.077360 2.072938 7 H 3.486709 4.101541 3.708397 2.091165 1.073334 8 H 2.768076 3.514279 2.451241 2.093026 1.074958 9 C 3.577634 4.486223 3.925023 3.712326 4.231597 10 H 4.450858 5.425214 4.627933 4.498646 4.772960 11 H 3.882183 4.655980 4.472546 3.841619 4.511894 12 C 2.534017 3.452216 2.736463 3.088442 3.712326 13 C 1.552495 2.159095 2.170582 2.534017 3.577634 14 H 2.850131 3.798152 2.619373 3.532029 3.897507 15 H 2.159095 2.414376 2.517967 3.452216 4.486223 16 H 2.170582 2.517967 3.060122 2.736463 3.925023 6 7 8 9 10 6 H 0.000000 7 H 2.415820 0.000000 8 H 3.043184 1.824829 0.000000 9 C 3.897507 4.772960 4.511894 0.000000 10 H 4.758604 5.227396 4.918595 1.073334 0.000000 11 H 3.721830 4.918595 5.011877 1.074958 1.824829 12 C 3.532029 4.498646 3.841619 1.315827 2.091165 13 C 2.850131 4.450858 3.882183 2.506746 3.486709 14 H 4.210605 4.758604 3.721830 2.072938 2.415820 15 H 3.798152 5.425214 4.655980 3.198815 4.101541 16 H 2.619373 4.627933 4.472546 2.637535 3.708397 11 12 13 14 15 11 H 0.000000 12 C 2.093026 0.000000 13 C 2.768076 1.507891 0.000000 14 H 3.043184 1.077360 2.195521 0.000000 15 H 3.514279 2.130697 1.086758 2.529930 0.000000 16 H 2.451241 2.138933 1.084887 3.073707 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5323875 2.2749606 1.8234454 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 219.2363172362 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=4687356. SCF Done: E(RHF) = -231.691578573 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-15 1.57D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016938 -0.000000174 -0.000031466 2 1 -0.000015082 0.000029878 -0.000000455 3 1 0.000009143 -0.000001705 -0.000039829 4 6 0.000154689 0.000370254 0.000099094 5 6 0.000027787 -0.000378181 0.000027641 6 1 -0.000028343 0.000064035 0.000328531 7 1 0.000012427 -0.000007874 0.000029077 8 1 0.000039711 -0.000076335 -0.000339945 9 6 -0.000028144 -0.000378155 -0.000027637 10 1 -0.000012435 -0.000007863 -0.000029077 11 1 -0.000039783 -0.000076294 0.000339946 12 6 -0.000154339 0.000370399 -0.000099098 13 6 -0.000016938 -0.000000158 0.000031466 14 1 0.000028403 0.000064005 -0.000328532 15 1 0.000015111 0.000029863 0.000000455 16 1 -0.000009145 -0.000001696 0.000039829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378181 RMS 0.000152251 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 13.51018 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31433 3 -0.00466 0.62854 4 -0.00965 0.94275 5 -0.01552 1.25694 6 -0.02167 1.57111 7 -0.02767 1.88525 8 -0.03324 2.19935 9 -0.03821 2.51334 10 -0.04254 2.82722 11 -0.04628 3.14109 12 -0.04954 3.45509 13 -0.05239 3.76922 14 -0.05490 4.08343 15 -0.05711 4.39768 16 -0.05906 4.71194 17 -0.06078 5.02620 18 -0.06230 5.34047 19 -0.06363 5.65474 20 -0.06480 5.96901 21 -0.06583 6.28328 22 -0.06674 6.59756 23 -0.06753 6.91184 24 -0.06823 7.22613 25 -0.06883 7.54043 26 -0.06936 7.85473 27 -0.06980 8.16902 28 -0.07018 8.48329 29 -0.07050 8.79752 30 -0.07077 9.11170 31 -0.07098 9.42579 32 -0.07117 9.73980 33 -0.07132 10.05377 34 -0.07145 10.36777 35 -0.07156 10.68185 36 -0.07167 10.99603 37 -0.07176 11.31026 38 -0.07185 11.62452 39 -0.07193 11.93879 40 -0.07201 12.25307 41 -0.07208 12.56735 42 -0.07215 12.88163 43 -0.07221 13.19590 44 -0.07226 13.51018 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730034 -1.090104 0.262417 2 1 0 1.205480 -2.018502 -0.042657 3 1 0 0.725165 -1.066544 1.347037 4 6 0 1.519088 0.075844 -0.277670 5 6 0 2.066786 1.021719 0.454960 6 1 0 1.615343 0.108186 -1.350234 7 1 0 2.614523 1.832985 0.014645 8 1 0 1.987459 1.026974 1.526974 9 6 0 -2.065820 1.023666 -0.454971 10 1 0 -2.612790 1.835454 -0.014664 11 1 0 -1.986488 1.028835 -1.526985 12 6 0 -1.519015 0.077282 0.277669 13 6 0 -0.731063 -1.089417 -0.262405 14 1 0 -1.615240 0.109726 1.350233 15 1 0 -1.207386 -2.017362 0.042678 16 1 0 -0.726172 -1.065872 -1.347025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138933 0.000000 5 C 2.506746 3.198815 2.637535 1.315827 0.000000 6 H 2.195521 2.529930 3.073707 1.077360 2.072938 7 H 3.486709 4.101541 3.708397 2.091165 1.073334 8 H 2.768076 3.514279 2.451241 2.093026 1.074958 9 C 3.577634 4.486223 3.925023 3.712326 4.231597 10 H 4.450858 5.425214 4.627933 4.498646 4.772960 11 H 3.882183 4.655980 4.472546 3.841619 4.511894 12 C 2.534017 3.452216 2.736463 3.088442 3.712326 13 C 1.552495 2.159095 2.170582 2.534017 3.577634 14 H 2.850131 3.798152 2.619373 3.532029 3.897507 15 H 2.159095 2.414376 2.517967 3.452216 4.486223 16 H 2.170582 2.517967 3.060122 2.736463 3.925023 6 7 8 9 10 6 H 0.000000 7 H 2.415820 0.000000 8 H 3.043184 1.824829 0.000000 9 C 3.897507 4.772960 4.511894 0.000000 10 H 4.758604 5.227396 4.918595 1.073334 0.000000 11 H 3.721830 4.918595 5.011877 1.074958 1.824829 12 C 3.532029 4.498646 3.841619 1.315827 2.091165 13 C 2.850131 4.450858 3.882183 2.506746 3.486709 14 H 4.210605 4.758604 3.721830 2.072938 2.415820 15 H 3.798152 5.425214 4.655980 3.198815 4.101541 16 H 2.619373 4.627933 4.472546 2.637535 3.708397 11 12 13 14 15 11 H 0.000000 12 C 2.093026 0.000000 13 C 2.768076 1.507891 0.000000 14 H 3.043184 1.077360 2.195521 0.000000 15 H 3.514279 2.130697 1.086758 2.529930 0.000000 16 H 2.451241 2.138933 1.084887 3.073707 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5323875 2.2749606 1.8234454 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19376 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62491 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77847 1.97616 2.18221 2.27663 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459647 0.387635 0.391173 0.268847 -0.078620 -0.041344 2 H 0.387635 0.504489 -0.023300 -0.048454 0.000915 -0.000442 3 H 0.391173 -0.023300 0.500304 -0.049949 0.001886 0.002264 4 C 0.268847 -0.048454 -0.049949 5.267899 0.548310 0.398272 5 C -0.078620 0.000915 0.001886 0.548310 5.185860 -0.040427 6 H -0.041344 -0.000442 0.002264 0.398272 -0.040427 0.462425 7 H 0.002621 -0.000063 0.000054 -0.051179 0.396277 -0.002170 8 H -0.002003 0.000067 0.002350 -0.054758 0.399826 0.002328 9 C 0.000742 -0.000048 0.000118 0.000819 -0.000011 0.000025 10 H -0.000071 0.000001 0.000000 0.000007 0.000009 0.000000 11 H -0.000006 0.000000 0.000006 0.000060 0.000002 0.000032 12 C -0.091710 0.003914 -0.001502 0.001073 0.000819 0.000144 13 C 0.246642 -0.044728 -0.041276 -0.091710 0.000742 -0.000211 14 H -0.000211 -0.000032 0.001932 0.000144 0.000025 0.000013 15 H -0.044728 -0.001539 -0.000988 0.003914 -0.000048 -0.000032 16 H -0.041276 -0.000988 0.002894 -0.001502 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.000071 -0.000006 -0.091710 2 H -0.000063 0.000067 -0.000048 0.000001 0.000000 0.003914 3 H 0.000054 0.002350 0.000118 0.000000 0.000006 -0.001502 4 C -0.051179 -0.054758 0.000819 0.000007 0.000060 0.001073 5 C 0.396277 0.399826 -0.000011 0.000009 0.000002 0.000819 6 H -0.002170 0.002328 0.000025 0.000000 0.000032 0.000144 7 H 0.467700 -0.021811 0.000009 0.000000 0.000000 0.000007 8 H -0.021811 0.471515 0.000002 0.000000 0.000000 0.000060 9 C 0.000009 0.000002 5.185860 0.396277 0.399826 0.548310 10 H 0.000000 0.000000 0.396277 0.467700 -0.021811 -0.051179 11 H 0.000000 0.000000 0.399826 -0.021811 0.471515 -0.054758 12 C 0.000007 0.000060 0.548310 -0.051179 -0.054758 5.267899 13 C -0.000071 -0.000006 -0.078620 0.002621 -0.002003 0.268847 14 H 0.000000 0.000032 -0.040427 -0.002170 0.002328 0.398272 15 H 0.000001 0.000000 0.000915 -0.000063 0.000067 -0.048454 16 H 0.000000 0.000006 0.001886 0.000054 0.002350 -0.049949 13 14 15 16 1 C 0.246642 -0.000211 -0.044728 -0.041276 2 H -0.044728 -0.000032 -0.001539 -0.000988 3 H -0.041276 0.001932 -0.000988 0.002894 4 C -0.091710 0.000144 0.003914 -0.001502 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078620 -0.040427 0.000915 0.001886 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268847 0.398272 -0.048454 -0.049949 13 C 5.459647 -0.041344 0.387635 0.391173 14 H -0.041344 0.462425 -0.000442 0.002264 15 H 0.387635 -0.000442 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500304 Mulliken atomic charges: 1 1 C -0.457338 2 H 0.222573 3 H 0.214035 4 C -0.191794 5 C -0.415683 6 H 0.217191 7 H 0.208624 8 H 0.202394 9 C -0.415683 10 H 0.208624 11 H 0.202394 12 C -0.191794 13 C -0.457338 14 H 0.217191 15 H 0.222573 16 H 0.214035 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025397 5 C -0.004666 9 C -0.004666 12 C 0.025397 13 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.098508 2 H -0.041562 3 H -0.019436 4 C 0.010913 5 C -0.129360 6 H 0.012440 7 H 0.033175 8 H 0.035323 9 C -0.129360 10 H 0.033175 11 H 0.035323 12 C 0.010913 13 C 0.098508 14 H 0.012440 15 H -0.041562 16 H -0.019436 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037510 2 H 0.000000 3 H 0.000000 4 C 0.023352 5 C -0.060862 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.060862 10 H 0.000000 11 H 0.000000 12 C 0.023352 13 C 0.037510 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1939 ZZ= -36.3212 XY= 0.0018 XZ= -0.5898 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6271 ZZ= 2.4998 XY= 0.0018 XZ= -0.5898 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0109 YYY= -0.6039 ZZZ= 0.0000 XYY= -0.0075 XXY= 7.6803 XXZ= 0.0008 XZZ= 0.0005 YZZ= 1.1674 YYZ= -0.0009 XYZ= 0.9356 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1340 YYYY= -258.8067 ZZZZ= -99.8284 XXXY= 0.1343 XXXZ= -38.0391 YYYX= 0.0643 YYYZ= 0.0167 ZZZX= -28.6915 ZZZY= 0.0140 XXYY= -131.7615 XXZZ= -117.7518 YYZZ= -63.0278 XXYZ= 0.0071 YYXZ= -11.5323 ZZXY= 0.0258 N-N= 2.192363172362D+02 E-N=-9.767339470592D+02 KE= 2.312753327663D+02 Exact polarizability: 49.835 0.006 62.049 6.364 -0.003 55.822 Approx polarizability: 36.609 0.008 52.558 4.468 -0.002 52.012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016938 -0.000000174 -0.000031466 2 1 -0.000015082 0.000029878 -0.000000455 3 1 0.000009143 -0.000001705 -0.000039829 4 6 0.000154689 0.000370254 0.000099094 5 6 0.000027787 -0.000378181 0.000027641 6 1 -0.000028343 0.000064035 0.000328531 7 1 0.000012427 -0.000007874 0.000029077 8 1 0.000039711 -0.000076335 -0.000339945 9 6 -0.000028144 -0.000378155 -0.000027637 10 1 -0.000012435 -0.000007863 -0.000029077 11 1 -0.000039783 -0.000076294 0.000339946 12 6 -0.000154339 0.000370399 -0.000099098 13 6 -0.000016938 -0.000000158 0.000031466 14 1 0.000028403 0.000064005 -0.000328532 15 1 0.000015111 0.000029863 0.000000455 16 1 -0.000009145 -0.000001696 0.000039829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378181 RMS 0.000152251 This type of calculation cannot be archived. When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 20 minutes 58.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 12:37:01 2012.