Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41710/Gau-24289.inp -scrdir=/home/scan-user-1/run/41710/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 24290. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 18-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5351960.cx1/rwf ----------------------------------------------------------------- # irc=(forward,maxpoints=150,calcall) rhf/3-21g geom=connectivity ----------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=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; -------------------------------------------------------------------- PL1208_Chair Transition State_IRC method 3 constant force calc n=150 -------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97684 1.20628 -0.25656 H 0.8225 1.27854 -1.31719 H 1.30083 2.12566 0.19898 C 1.41259 -0.00007 0.27736 H 1.80328 -0.00025 1.2798 C 0.97676 -1.20622 -0.25688 H 0.82197 -1.27807 -1.31746 H 1.3009 -2.12577 0.19821 H -1.30091 -2.12577 -0.19821 C -0.97674 -1.20623 0.25687 H -0.8219 -1.27809 1.31744 C -1.41261 -0.00007 -0.27735 H -1.8034 -0.00026 -1.27974 C -0.97683 1.20628 0.25656 H -0.82245 1.27856 1.31717 H -1.30086 2.12565 -0.19898 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 = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976839 1.206280 -0.256565 2 1 0 0.822497 1.278543 -1.317188 3 1 0 1.300828 2.125661 0.198981 4 6 0 1.412595 -0.000066 0.277365 5 1 0 1.803281 -0.000246 1.279801 6 6 0 0.976765 -1.206222 -0.256882 7 1 0 0.821965 -1.278068 -1.317456 8 1 0 1.300905 -2.125768 0.198214 9 1 0 -1.300915 -2.125773 -0.198213 10 6 0 -0.976745 -1.206231 0.256872 11 1 0 -0.821905 -1.278093 1.317440 12 6 0 -1.412609 -0.000074 -0.277350 13 1 0 -1.803402 -0.000257 -1.279743 14 6 0 -0.976834 1.206278 0.256555 15 1 0 -0.822454 1.278558 1.317172 16 1 0 -1.300860 2.125651 -0.198982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 H 1.075989 1.801437 0.000000 4 C 1.389329 2.127359 2.130106 0.000000 5 H 2.121116 3.056401 2.437234 1.075878 0.000000 6 C 2.412502 2.705939 3.378501 1.389309 2.121061 7 H 2.705820 2.556611 3.756895 2.127342 3.056396 8 H 3.378519 3.756947 4.251429 2.130105 2.437223 9 H 4.036600 4.165375 5.000151 3.479646 4.042081 10 C 3.146477 3.448048 4.036359 2.676602 3.198332 11 H 3.447474 4.022649 4.164430 2.776346 2.919916 12 C 2.676786 2.777017 3.479709 2.879146 3.573047 13 H 3.198807 2.920972 4.042573 3.573125 4.422604 14 C 2.019933 2.391544 2.456893 2.676765 3.198714 15 H 2.391511 3.105755 2.544849 2.776962 2.920825 16 H 2.456923 2.544920 2.631949 3.479715 4.042515 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075985 1.801454 0.000000 9 H 2.456998 2.545177 2.631847 0.000000 10 C 2.019936 2.391449 2.456965 1.075985 0.000000 11 H 2.391415 3.105638 2.545101 1.801448 1.074218 12 C 2.676624 2.776402 3.479639 2.130101 1.389310 13 H 3.198426 2.920065 4.042138 2.437215 2.121066 14 C 3.146478 3.447487 4.036587 3.378521 2.412509 15 H 3.448038 4.022650 4.165352 3.756965 2.705960 16 H 4.036373 4.164453 5.000151 4.251423 3.378504 11 12 13 14 15 11 H 0.000000 12 C 2.127350 0.000000 13 H 3.056397 1.075877 0.000000 14 C 2.705842 1.389331 2.121121 0.000000 15 H 2.556651 2.127365 3.056402 1.074228 0.000000 16 H 3.756914 2.130102 2.437227 1.075989 1.801433 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): 4.5904659 4.0347466 2.4718342 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 231.7679202292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619321992 A.U. after 10 cycles Convg = 0.5272D-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 3.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-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= 2.73D-07 9.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 7.09D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 2.25D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12108 1.14715 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61257 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77697 1.95874 2.00076 2.28258 2.30807 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373405 0.397046 0.387646 0.438444 -0.042436 -0.112799 2 H 0.397046 0.474413 -0.024078 -0.049699 0.002277 0.000549 3 H 0.387646 -0.024078 0.471751 -0.044482 -0.002382 0.003386 4 C 0.438444 -0.049699 -0.044482 5.303562 0.407689 0.438461 5 H -0.042436 0.002277 -0.002382 0.407689 0.468937 -0.042447 6 C -0.112799 0.000549 0.003386 0.438461 -0.042447 5.373477 7 H 0.000552 0.001855 -0.000042 -0.049700 0.002277 0.397048 8 H 0.003386 -0.000042 -0.000062 -0.044479 -0.002381 0.387651 9 H 0.000187 -0.000011 0.000000 0.001084 -0.000017 -0.010556 10 C -0.018448 0.000461 0.000187 -0.055860 0.000217 0.093251 11 H 0.000462 -0.000005 -0.000011 -0.006391 0.000402 -0.021057 12 C -0.055833 -0.006382 0.001084 -0.052678 0.000011 -0.055855 13 H 0.000220 0.000401 -0.000017 0.000011 0.000004 0.000217 14 C 0.093291 -0.021046 -0.010561 -0.055837 0.000220 -0.018448 15 H -0.021049 0.000963 -0.000567 -0.006384 0.000401 0.000461 16 H -0.010559 -0.000567 -0.000291 0.001084 -0.000017 0.000187 7 8 9 10 11 12 1 C 0.000552 0.003386 0.000187 -0.018448 0.000462 -0.055833 2 H 0.001855 -0.000042 -0.000011 0.000461 -0.000005 -0.006382 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001084 4 C -0.049700 -0.044479 0.001084 -0.055860 -0.006391 -0.052678 5 H 0.002277 -0.002381 -0.000017 0.000217 0.000402 0.000011 6 C 0.397048 0.387651 -0.010556 0.093251 -0.021057 -0.055855 7 H 0.474408 -0.024072 -0.000567 -0.021053 0.000964 -0.006390 8 H -0.024072 0.471722 -0.000291 -0.010559 -0.000567 0.001084 9 H -0.000567 -0.000291 0.471725 0.387651 -0.024074 -0.044480 10 C -0.021053 -0.010559 0.387651 5.373477 0.397049 0.438461 11 H 0.000964 -0.000567 -0.024074 0.397049 0.474413 -0.049700 12 C -0.006390 0.001084 -0.044480 0.438461 -0.049700 5.303555 13 H 0.000402 -0.000017 -0.002381 -0.042446 0.002277 0.407689 14 C 0.000462 0.000187 0.003386 -0.112796 0.000552 0.438443 15 H -0.000005 -0.000011 -0.000042 0.000550 0.001854 -0.049698 16 H -0.000011 0.000000 -0.000062 0.003386 -0.000042 -0.044483 13 14 15 16 1 C 0.000220 0.093291 -0.021049 -0.010559 2 H 0.000401 -0.021046 0.000963 -0.000567 3 H -0.000017 -0.010561 -0.000567 -0.000291 4 C 0.000011 -0.055837 -0.006384 0.001084 5 H 0.000004 0.000220 0.000401 -0.000017 6 C 0.000217 -0.018448 0.000461 0.000187 7 H 0.000402 0.000462 -0.000005 -0.000011 8 H -0.000017 0.000187 -0.000011 0.000000 9 H -0.002381 0.003386 -0.000042 -0.000062 10 C -0.042446 -0.112796 0.000550 0.003386 11 H 0.002277 0.000552 0.001854 -0.000042 12 C 0.407689 0.438443 -0.049698 -0.044483 13 H 0.468932 -0.042435 0.002276 -0.002382 14 C -0.042435 5.373404 0.397048 0.387646 15 H 0.002276 0.397048 0.474417 -0.024079 16 H -0.002382 0.387646 -0.024079 0.471753 Mulliken atomic charges: 1 1 C -0.433516 2 H 0.223864 3 H 0.218440 4 C -0.224825 5 H 0.207244 6 C -0.433526 7 H 0.223872 8 H 0.218451 9 H 0.218448 10 C -0.433528 11 H 0.223872 12 C -0.224829 13 H 0.207248 14 C -0.433517 15 H 0.223865 16 H 0.218437 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008788 4 C -0.017581 6 C 0.008797 10 C 0.008793 12 C -0.017581 14 C 0.008784 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084241 2 H -0.009717 3 H 0.018063 4 C -0.212627 5 H 0.027449 6 C 0.084215 7 H -0.009712 8 H 0.018092 9 H 0.018089 10 C 0.084213 11 H -0.009715 12 C -0.212616 13 H 0.027447 14 C 0.084238 15 H -0.009720 16 H 0.018060 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092587 2 H 0.000000 3 H 0.000000 4 C -0.185179 5 H 0.000000 6 C 0.092595 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092587 11 H 0.000000 12 C -0.185168 13 H 0.000000 14 C 0.092578 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3845 YY= -35.6400 ZZ= -36.8780 XY= 0.0000 XZ= 2.0269 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4170 YY= 3.3275 ZZ= 2.0895 XY= 0.0000 XZ= 2.0269 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= -0.0021 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.0015 XXZ= -0.0007 XZZ= 0.0002 YZZ= 0.0014 YYZ= 0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6174 YYYY= -308.2517 ZZZZ= -86.4862 XXXY= -0.0002 XXXZ= 13.2164 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6619 ZZZY= 0.0000 XXYY= -111.4661 XXZZ= -73.4694 YYZZ= -68.8283 XXYZ= 0.0000 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317679202292D+02 E-N=-1.001876134555D+03 KE= 2.312270760171D+02 Exact polarizability: 64.169 0.000 70.930 5.817 0.000 49.759 Approx polarizability: 63.902 0.000 69.178 7.410 0.000 45.875 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 0.000025680 -0.000030555 -0.000067499 2 1 0.000043979 -0.000006221 -0.000022462 3 1 -0.000019984 0.000010935 0.000004946 4 6 -0.000167948 -0.000000600 0.000097926 5 1 0.000090303 0.000003223 -0.000041051 6 6 0.000039016 0.000035705 -0.000073157 7 1 0.000059742 0.000000886 -0.000029745 8 1 -0.000028136 -0.000013387 0.000008990 9 1 0.000029444 -0.000013617 -0.000009684 10 6 -0.000040913 0.000035938 0.000074199 11 1 -0.000060612 0.000001982 0.000029171 12 6 0.000167384 -0.000000569 -0.000096142 13 1 -0.000087033 0.000003257 0.000039718 14 6 -0.000027117 -0.000030905 0.000068216 15 1 -0.000044805 -0.000007144 0.000022044 16 1 0.000021000 0.000011071 -0.000005471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167948 RMS 0.000054107 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 0.954062 1.209767 -0.253350 2 1 0 0.833031 1.280935 -1.320001 3 1 0 1.300929 2.124547 0.196790 4 6 0 1.412595 -0.007004 0.277363 5 1 0 1.803293 -0.003123 1.279795 6 6 0 0.999539 -1.202735 -0.260100 7 1 0 0.811438 -1.275683 -1.314634 8 1 0 1.300798 -2.126882 0.200413 9 1 0 -1.300812 -2.126887 -0.200411 10 6 0 -0.999521 -1.202744 0.260091 11 1 0 -0.811377 -1.275708 1.314617 12 6 0 -1.412610 -0.007012 -0.277347 13 1 0 -1.803416 -0.003134 -1.279737 14 6 0 -0.954059 1.209765 0.253341 15 1 0 -0.832992 1.280949 1.319987 16 1 0 -1.300961 2.124537 -0.196790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 H 1.076924 1.797572 0.000000 4 C 1.404436 2.132194 2.135994 0.000000 5 H 2.131392 3.057638 2.439724 1.075886 0.000000 6 C 2.412940 2.705500 3.372001 1.374501 2.111010 7 H 2.706312 2.556714 3.753074 2.122590 3.055200 8 H 3.385167 3.760808 4.251431 2.124218 2.434732 9 H 4.027471 4.173729 5.000152 3.476312 4.041887 10 C 3.146477 3.467506 4.045608 2.692284 3.214756 11 H 3.428248 4.022650 4.156094 2.762527 2.908125 12 C 2.661252 2.790849 3.483052 2.879147 3.573058 13 H 3.182496 2.932799 4.042786 3.573136 4.422619 14 C 1.974250 2.382050 2.434132 2.661232 3.182405 15 H 2.382020 3.121726 2.554770 2.790797 2.932654 16 H 2.434159 2.554837 2.631490 3.483055 4.042726 6 7 8 9 10 6 C 0.000000 7 H 1.073660 0.000000 8 H 1.075582 1.805375 0.000000 9 H 2.479765 2.535279 2.632305 0.000000 10 C 2.065633 2.400969 2.479729 1.075583 0.000000 11 H 2.400932 3.089739 2.535198 1.805370 1.073660 12 C 2.692307 2.762586 3.476303 2.124214 1.374503 13 H 3.214850 2.908275 4.041942 2.434724 2.111015 14 C 3.146478 3.428262 4.027455 3.385170 2.412947 15 H 3.467496 4.022654 4.173706 3.760826 2.705521 16 H 4.045621 4.156116 5.000148 4.251426 3.372004 11 12 13 14 15 11 H 0.000000 12 C 2.122598 0.000000 13 H 3.055202 1.075885 0.000000 14 C 2.706334 1.404438 2.131398 0.000000 15 H 2.556755 2.132201 3.057639 1.075853 0.000000 16 H 3.753094 2.135991 2.439717 1.076924 1.797567 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): 4.5903700 4.0339112 2.4715034 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 231.7666932392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620548516 A.U. after 10 cycles Convg = 0.7779D-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 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.12D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.30D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012657313 0.002308706 0.001473972 2 1 0.000443203 0.000060516 0.000229842 3 1 -0.000024371 -0.000182765 -0.000162066 4 6 -0.000108326 -0.003555688 0.000448898 5 1 0.000140848 -0.000130172 -0.000056198 6 6 0.012594916 0.001262348 -0.002266262 7 1 -0.000432522 0.000160296 0.000468430 8 1 0.000030073 0.000076844 0.000020911 9 1 -0.000028911 0.000076569 -0.000021605 10 6 -0.012596716 0.001262401 0.002267518 11 1 0.000431720 0.000161388 -0.000469128 12 6 0.000107751 -0.003555621 -0.000447126 13 1 -0.000137601 -0.000130097 0.000054874 14 6 0.012655888 0.002308300 -0.001473302 15 1 -0.000444144 0.000059576 -0.000230255 16 1 0.000025503 -0.000182600 0.000161498 ------------------------------------------------------------------- Cartesian Forces: Max 0.012657313 RMS 0.003800904 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 0.931200 1.213590 -0.250076 2 1 0 0.841324 1.282771 -1.321138 3 1 0 1.301247 2.123216 0.194110 4 6 0 1.412421 -0.013513 0.277914 5 1 0 1.805885 -0.005750 1.279181 6 6 0 1.022401 -1.200023 -0.263549 7 1 0 0.800648 -1.272935 -1.310660 8 1 0 1.303014 -2.127805 0.201510 9 1 0 -1.303011 -2.127812 -0.201514 10 6 0 -1.022386 -1.200032 0.263543 11 1 0 -0.800606 -1.272953 1.310647 12 6 0 -1.412434 -0.013521 -0.277901 13 1 0 -1.805949 -0.005760 -1.279147 14 6 0 -0.931201 1.213587 0.250069 15 1 0 -0.841304 1.282780 1.321129 16 1 0 -1.301262 2.123208 -0.194116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077051 0.000000 3 H 1.077801 1.792722 0.000000 4 C 1.419904 2.136229 2.141260 0.000000 5 H 2.142543 3.058157 2.442240 1.075829 0.000000 6 C 2.415373 2.704728 3.366174 1.361288 2.102415 7 H 2.706416 2.556051 3.748169 2.117541 3.053446 8 H 3.392211 3.763462 4.251028 2.118499 2.432564 9 H 4.019830 4.181365 5.000992 3.474721 4.044853 10 C 3.147360 3.485534 4.055622 2.708565 3.233720 11 H 3.408504 4.019198 4.147096 2.747765 2.898376 12 C 2.645600 2.801454 3.486045 2.879017 3.575212 13 H 3.168247 2.944509 4.044464 3.575250 4.426103 14 C 1.928389 2.369667 2.411302 2.645584 3.168200 15 H 2.369651 3.132541 2.562622 2.801419 2.944432 16 H 2.411312 2.562652 2.631306 3.486038 4.044431 6 7 8 9 10 6 C 0.000000 7 H 1.072815 0.000000 8 H 1.075083 1.808268 0.000000 9 H 2.504433 2.527133 2.637005 0.000000 10 C 2.111630 2.409748 2.504416 1.075083 0.000000 11 H 2.409723 3.071688 2.527088 1.808266 1.072814 12 C 2.708582 2.747808 3.474722 2.118499 1.361289 13 H 3.233771 2.898461 4.044883 2.432559 2.102415 14 C 3.147361 3.408514 4.019823 3.392215 2.415379 15 H 3.485529 4.019204 4.181356 3.763477 2.704743 16 H 4.055625 4.147105 5.000988 4.251027 3.366177 11 12 13 14 15 11 H 0.000000 12 C 2.117542 0.000000 13 H 3.053444 1.075829 0.000000 14 C 2.706429 1.419906 2.142543 0.000000 15 H 2.556078 2.136231 3.058155 1.077051 0.000000 16 H 3.748182 2.141259 2.442234 1.077801 1.792721 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): 4.5881450 4.0313346 2.4697060 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 231.7491554378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623969352 A.U. after 10 cycles Convg = 0.7427D-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 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.36D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022872856 0.003803757 0.003322285 2 1 0.000530995 0.000130278 0.000227045 3 1 -0.000086478 -0.000249937 -0.000250345 4 6 0.000004396 -0.005626874 0.000712029 5 1 0.000169854 -0.000212035 -0.000038189 6 6 0.022716755 0.001875854 -0.003944278 7 1 -0.000827815 0.000256568 0.000665018 8 1 0.000351093 0.000022307 -0.000007054 9 1 -0.000350791 0.000022510 0.000007099 10 6 -0.022717998 0.001875717 0.003944872 11 1 0.000827404 0.000256651 -0.000664552 12 6 -0.000002698 -0.005626772 -0.000713588 13 1 -0.000168785 -0.000212059 0.000037581 14 6 0.022871893 0.003803501 -0.003320852 15 1 -0.000531550 0.000130220 -0.000227235 16 1 0.000086580 -0.000249686 0.000250164 ------------------------------------------------------------------- Cartesian Forces: Max 0.022872856 RMS 0.006824733 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.62856 # 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 0.908135 1.217254 -0.246436 2 1 0 0.846606 1.284404 -1.320850 3 1 0 1.300105 2.121685 0.191755 4 6 0 1.412355 -0.019091 0.278612 5 1 0 1.808418 -0.007897 1.278765 6 6 0 1.045366 -1.198088 -0.267250 7 1 0 0.790412 -1.270314 -1.306094 8 1 0 1.308869 -2.128637 0.201384 9 1 0 -1.308864 -2.128644 -0.201389 10 6 0 -1.045351 -1.198097 0.267245 11 1 0 -0.790375 -1.270330 1.306081 12 6 0 -1.412367 -0.019099 -0.278600 13 1 0 -1.808472 -0.007906 -1.278736 14 6 0 -0.908136 1.217251 0.246429 15 1 0 -0.846591 1.284412 1.320842 16 1 0 -1.300118 2.121676 -0.191762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078268 0.000000 3 H 1.078725 1.787365 0.000000 4 C 1.434734 2.139498 2.145475 0.000000 5 H 2.153541 3.058287 2.444399 1.075777 0.000000 6 C 2.419327 2.704135 3.361022 1.350068 2.094986 7 H 2.706423 2.555378 3.742858 2.112738 3.051479 8 H 3.399429 3.765599 4.250341 2.113494 2.430604 9 H 4.013993 4.189050 5.002656 3.476442 4.050416 10 C 3.148634 3.502051 4.065442 2.725896 3.253267 11 H 3.388705 4.013371 4.137341 2.733736 2.889326 12 C 2.629511 2.808623 3.487361 2.879156 3.577564 13 H 3.153825 2.953181 4.044843 3.577595 4.429752 14 C 1.881955 2.353719 2.386905 2.629497 3.153786 15 H 2.353706 3.137747 2.565963 2.808594 2.953118 16 H 2.386912 2.565987 2.628354 3.487355 4.044815 6 7 8 9 10 6 C 0.000000 7 H 1.072107 0.000000 8 H 1.074697 1.810526 0.000000 9 H 2.532325 2.522710 2.648538 0.000000 10 C 2.157958 2.418809 2.532310 1.074697 0.000000 11 H 2.418788 3.053252 2.522671 1.810525 1.072106 12 C 2.725912 2.733773 3.476443 2.113494 1.350068 13 H 3.253310 2.889398 4.050441 2.430599 2.094986 14 C 3.148635 3.388712 4.013989 3.399432 2.419332 15 H 3.502049 4.013377 4.189045 3.765612 2.704150 16 H 4.065444 4.137348 5.002653 4.250340 3.361025 11 12 13 14 15 11 H 0.000000 12 C 2.112740 0.000000 13 H 3.051478 1.075777 0.000000 14 C 2.706435 1.434735 2.153542 0.000000 15 H 2.555404 2.139500 3.058285 1.078268 0.000000 16 H 3.742871 2.145474 2.444393 1.078725 1.787364 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): 4.5848165 4.0271986 2.4668072 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 231.7260725353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628961375 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. 27 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= 2.59D-14 2.51D-08. Inverted reduced A of dimension 318 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 -0.029342282 0.004483634 0.004746265 2 1 0.000355657 0.000147155 0.000299490 3 1 -0.000287089 -0.000271781 -0.000264582 4 6 -0.000095385 -0.006005725 0.001179696 5 1 0.000318673 -0.000201767 -0.000060032 6 6 0.029263713 0.001587627 -0.005344199 7 1 -0.000917757 0.000293135 0.000776611 8 1 0.000881035 -0.000032363 -0.000125542 9 1 -0.000880938 -0.000032355 0.000125540 10 6 -0.029264605 0.001587584 0.005345105 11 1 0.000917411 0.000293220 -0.000776473 12 6 0.000097067 -0.006005611 -0.001181236 13 1 -0.000317831 -0.000201733 0.000059623 14 6 0.029341214 0.004483618 -0.004745369 15 1 -0.000356140 0.000147093 -0.000299415 16 1 0.000287256 -0.000271731 0.000264518 ------------------------------------------------------------------- Cartesian Forces: Max 0.029342282 RMS 0.008735572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94279 # 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 0.885082 1.220572 -0.242474 2 1 0 0.848642 1.285700 -1.319320 3 1 0 1.296853 2.120135 0.189836 4 6 0 1.412206 -0.023562 0.279561 5 1 0 1.811904 -0.009277 1.278174 6 6 0 1.068512 -1.196924 -0.271305 7 1 0 0.781967 -1.268002 -1.301365 8 1 0 1.319268 -2.129449 0.199775 9 1 0 -1.319263 -2.129456 -0.199780 10 6 0 -1.068499 -1.196933 0.271300 11 1 0 -0.781932 -1.268018 1.301354 12 6 0 -1.412216 -0.023570 -0.279550 13 1 0 -1.811952 -0.009286 -1.278148 14 6 0 -0.885085 1.220569 0.242468 15 1 0 -0.848631 1.285707 1.319313 16 1 0 -1.296865 2.120127 -0.189843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079429 0.000000 3 H 1.079657 1.781776 0.000000 4 C 1.448533 2.142006 2.148672 0.000000 5 H 2.164232 3.058073 2.446253 1.075728 0.000000 6 C 2.424616 2.703719 3.356734 1.341028 2.089023 7 H 2.706452 2.554635 3.737413 2.108354 3.049456 8 H 3.406867 3.767277 4.249654 2.109446 2.429148 9 H 4.010442 4.197198 5.005485 3.482166 4.060014 10 C 3.150360 3.516954 4.074857 2.744223 3.274300 11 H 3.369780 4.006017 4.127516 2.721575 2.883219 12 C 2.612823 2.811901 3.486380 2.879229 3.580735 13 H 3.139931 2.959298 4.044018 3.580762 4.434762 14 C 1.835391 2.334359 2.360686 2.612811 3.139898 15 H 2.334349 3.137374 2.564193 2.811877 2.959244 16 H 2.360691 2.564212 2.621359 3.486374 4.043993 6 7 8 9 10 6 C 0.000000 7 H 1.071534 0.000000 8 H 1.074429 1.812238 0.000000 9 H 2.564411 2.524036 2.668612 0.000000 10 C 2.204821 2.429516 2.564398 1.074430 0.000000 11 H 2.429496 3.036433 2.524001 1.812237 1.071534 12 C 2.744238 2.721609 3.482167 2.109446 1.341028 13 H 3.274338 2.883283 4.060036 2.429144 2.089023 14 C 3.150361 3.369787 4.010438 3.406870 2.424621 15 H 3.516953 4.006024 4.197195 3.767291 2.703733 16 H 4.074858 4.127522 5.005482 4.249653 3.356737 11 12 13 14 15 11 H 0.000000 12 C 2.108356 0.000000 13 H 3.049455 1.075728 0.000000 14 C 2.706463 1.448534 2.164232 0.000000 15 H 2.554659 2.142008 3.058071 1.079429 0.000000 16 H 3.737425 2.148671 2.446247 1.079657 1.781775 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): 4.5806201 4.0209323 2.4627754 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 231.6924366309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634826320 A.U. after 11 cycles Convg = 0.3005D-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= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 26 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= 2.86D-14 2.57D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-17 1.97D-09. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031996901 0.004336401 0.005665619 2 1 0.000002754 0.000122790 0.000398767 3 1 -0.000570963 -0.000261435 -0.000221960 4 6 -0.000268998 -0.005134892 0.001602192 5 1 0.000464971 -0.000111186 -0.000087942 6 6 0.032454056 0.000856375 -0.006277800 7 1 -0.000770242 0.000259206 0.000795670 8 1 0.001563246 -0.000067373 -0.000310248 9 1 -0.001563195 -0.000067379 0.000310267 10 6 -0.032454794 0.000856319 0.006278609 11 1 0.000769963 0.000259290 -0.000795574 12 6 0.000270589 -0.005134761 -0.001603610 13 1 -0.000464297 -0.000111147 0.000087613 14 6 0.031995904 0.004336453 -0.005664820 15 1 -0.000003170 0.000122732 -0.000398698 16 1 0.000571076 -0.000261393 0.000221914 ------------------------------------------------------------------- Cartesian Forces: Max 0.032454794 RMS 0.009578204 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25700 # 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 0.862378 1.223404 -0.238257 2 1 0 0.847370 1.286592 -1.316761 3 1 0 1.291252 2.118697 0.188445 4 6 0 1.411933 -0.026907 0.280729 5 1 0 1.816360 -0.009640 1.277353 6 6 0 1.091904 -1.196417 -0.275695 7 1 0 0.775905 -1.266271 -1.296734 8 1 0 1.335148 -2.130190 0.196483 9 1 0 -1.335142 -2.130197 -0.196487 10 6 0 -1.091891 -1.196426 0.275691 11 1 0 -0.775873 -1.266287 1.296723 12 6 0 -1.411942 -0.026915 -0.280719 13 1 0 -1.816403 -0.009648 -1.277329 14 6 0 -0.862381 1.223401 0.238251 15 1 0 -0.847363 1.286599 1.316755 16 1 0 -1.291264 2.118690 -0.188452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080458 0.000000 3 H 1.080536 1.776253 0.000000 4 C 1.461039 2.143825 2.150977 0.000000 5 H 2.174293 3.057545 2.447709 1.075695 0.000000 6 C 2.430970 2.703507 3.353379 1.334083 2.084522 7 H 2.706720 2.553942 3.732205 2.104505 3.047555 8 H 3.414542 3.768585 4.249121 2.106369 2.428287 9 H 4.009673 4.206283 5.009912 3.492561 4.074424 10 C 3.152600 3.530158 4.083751 2.763500 3.296925 11 H 3.352400 3.997800 4.118180 2.711973 2.880835 12 C 2.595695 2.811259 3.482962 2.879148 3.584665 13 H 3.126653 2.962681 4.041766 3.584688 4.441100 14 C 1.789372 2.311992 2.332846 2.595684 3.126624 15 H 2.311984 3.131697 2.557175 2.811239 2.962635 16 H 2.332850 2.557190 2.609873 3.482957 4.041744 6 7 8 9 10 6 C 0.000000 7 H 1.071100 0.000000 8 H 1.074268 1.813506 0.000000 9 H 2.601686 2.532475 2.699050 0.000000 10 C 2.252329 2.442552 2.601673 1.074268 0.000000 11 H 2.442533 3.022256 2.532442 1.813505 1.071100 12 C 2.763513 2.712004 3.492562 2.106368 1.334084 13 H 3.296959 2.880892 4.074443 2.428283 2.084521 14 C 3.152600 3.352407 4.009669 3.414545 2.430975 15 H 3.530158 3.997808 4.206282 3.768597 2.703520 16 H 4.083752 4.118184 5.009909 4.249121 3.353382 11 12 13 14 15 11 H 0.000000 12 C 2.104507 0.000000 13 H 3.047554 1.075695 0.000000 14 C 2.706731 1.461040 2.174294 0.000000 15 H 2.553965 2.143827 3.057543 1.080458 0.000000 16 H 3.732216 2.150976 2.447703 1.080536 1.776252 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): 4.5760382 4.0118036 2.4575371 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 231.6460342428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640976392 A.U. after 11 cycles Convg = 0.2395D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-14 2.34D-08. Inverted reduced A of dimension 316 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 -0.031396139 0.003586884 0.005992136 2 1 -0.000370880 0.000073952 0.000465127 3 1 -0.000840639 -0.000223467 -0.000153447 4 6 -0.000471766 -0.003717162 0.001860579 5 1 0.000582264 0.000026273 -0.000120129 6 6 0.033121224 0.000158015 -0.006707286 7 1 -0.000467874 0.000167239 0.000741081 8 1 0.002273487 -0.000071863 -0.000510462 9 1 -0.002273453 -0.000071876 0.000510499 10 6 -0.033121838 0.000157962 0.006707979 11 1 0.000467645 0.000167317 -0.000741002 12 6 0.000473216 -0.003717030 -0.001861865 13 1 -0.000581713 0.000026312 0.000119857 14 6 0.031395227 0.003586978 -0.005991413 15 1 0.000370527 0.000073900 -0.000465067 16 1 0.000840712 -0.000223433 0.000153414 ------------------------------------------------------------------- Cartesian Forces: Max 0.033121838 RMS 0.009578050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57119 # 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 0.840506 1.225631 -0.233933 2 1 0 0.843159 1.287004 -1.313507 3 1 0 1.283493 2.117458 0.187552 4 6 0 1.411528 -0.029212 0.282057 5 1 0 1.821773 -0.008787 1.276228 6 6 0 1.115691 -1.196373 -0.280372 7 1 0 0.772690 -1.265394 -1.292395 8 1 0 1.357263 -2.130693 0.191418 9 1 0 -1.357257 -2.130700 -0.191422 10 6 0 -1.115678 -1.196382 0.280368 11 1 0 -0.772659 -1.265409 1.292384 12 6 0 -1.411537 -0.029220 -0.282048 13 1 0 -1.821811 -0.008795 -1.276207 14 6 0 -0.840509 1.225629 0.233929 15 1 0 -0.843155 1.287011 1.313502 16 1 0 -1.283504 2.117451 -0.187559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081320 0.000000 3 H 1.081315 1.771080 0.000000 4 C 1.472055 2.145063 2.152561 0.000000 5 H 2.183406 3.056712 2.448649 1.075683 0.000000 6 C 2.438030 2.703480 3.350909 1.328951 2.081326 7 H 2.707425 2.553458 3.727580 2.101228 3.045893 8 H 3.422408 3.769583 4.248794 2.104134 2.427976 9 H 4.012098 4.216825 5.016377 3.508077 4.094233 10 C 3.155521 3.541848 4.092209 2.783713 3.321255 11 H 3.337249 3.989530 4.110013 2.705480 2.882783 12 C 2.578500 2.807135 3.477346 2.878873 3.589280 13 H 3.114173 2.963537 4.038125 3.589301 4.448666 14 C 1.744909 2.287589 2.304104 2.578491 3.114148 15 H 2.287583 3.121671 2.545591 2.807119 2.963498 16 H 2.304107 2.545603 2.594259 3.477341 4.038106 6 7 8 9 10 6 C 0.000000 7 H 1.070796 0.000000 8 H 1.074196 1.814434 0.000000 9 H 2.645061 2.549034 2.741384 0.000000 10 C 2.300747 2.458512 2.645049 1.074196 0.000000 11 H 2.458494 3.011510 2.549002 1.814433 1.070796 12 C 2.783725 2.705509 3.508078 2.104134 1.328951 13 H 3.321287 2.882836 4.094250 2.427972 2.081325 14 C 3.155521 3.337255 4.012095 3.422411 2.438034 15 H 3.541850 3.989540 4.216825 3.769595 2.703493 16 H 4.092209 4.110017 5.016373 4.248793 3.350912 11 12 13 14 15 11 H 0.000000 12 C 2.101229 0.000000 13 H 3.045892 1.075683 0.000000 14 C 2.707434 1.472056 2.183407 0.000000 15 H 2.553480 2.145064 3.056709 1.081320 0.000000 16 H 3.727591 2.152561 2.448643 1.081315 1.771079 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): 4.5717281 3.9986281 2.4509016 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 231.5821071215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646981873 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 8.86D-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= 1.72D-09 7.32D-06. 24 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= 2.68D-14 2.44D-08. Inverted reduced A of dimension 315 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 -0.028265722 0.002519582 0.005694919 2 1 -0.000642637 0.000012397 0.000471114 3 1 -0.001005414 -0.000173580 -0.000091337 4 6 -0.000608599 -0.002292058 0.001915374 5 1 0.000657993 0.000174327 -0.000154313 6 6 0.032136315 -0.000249350 -0.006670428 7 1 -0.000103802 0.000041489 0.000639713 8 1 0.002897014 -0.000032937 -0.000683822 9 1 -0.002896986 -0.000032954 0.000683870 10 6 -0.032136828 -0.000249384 0.006671006 11 1 0.000103611 0.000041559 -0.000639643 12 6 0.000609885 -0.002291939 -0.001916523 13 1 -0.000657539 0.000174360 0.000154085 14 6 0.028264908 0.002519691 -0.005694267 15 1 0.000642344 0.000012351 -0.000471064 16 1 0.001005455 -0.000173553 0.000091315 ------------------------------------------------------------------- Cartesian Forces: Max 0.032136828 RMS 0.008980939 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88536 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820115 1.227160 -0.229742 2 1 0 0.836767 1.286830 -1.309971 3 1 0 1.274209 2.116427 0.186995 4 6 0 1.411053 -0.030617 0.283473 5 1 0 1.828125 -0.006591 1.274729 6 6 0 1.140131 -1.196565 -0.285278 7 1 0 0.772687 -1.265610 -1.288483 8 1 0 1.386207 -2.130671 0.184596 9 1 0 -1.386201 -2.130679 -0.184600 10 6 0 -1.140118 -1.196574 0.285275 11 1 0 -0.772658 -1.265624 1.288473 12 6 0 -1.411061 -0.030624 -0.283465 13 1 0 -1.828160 -0.006599 -1.274710 14 6 0 -0.820120 1.227157 0.229738 15 1 0 -0.836765 1.286836 1.309967 16 1 0 -1.274219 2.116419 -0.187002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082004 0.000000 3 H 1.081973 1.766492 0.000000 4 C 1.481418 2.145818 2.153562 0.000000 5 H 2.191269 3.055553 2.448917 1.075692 0.000000 6 C 2.445391 2.703567 3.349169 1.325259 2.079182 7 H 2.708705 2.553335 3.723806 2.098515 3.044525 8 H 3.430330 3.770269 4.248575 2.102527 2.428044 9 H 4.018078 4.229352 5.025312 3.529020 4.119864 10 C 3.159469 3.552490 4.100562 2.804984 3.347469 11 H 3.325037 3.982108 4.103801 2.702565 2.889537 12 C 2.561846 2.800381 3.470134 2.878497 3.594562 13 H 3.102818 2.962438 4.033424 3.594581 4.457360 14 C 1.703377 2.262640 2.275706 2.561838 3.102796 15 H 2.262635 3.108824 2.530908 2.800368 2.962404 16 H 2.275708 2.530917 2.575725 3.470129 4.033407 6 7 8 9 10 6 C 0.000000 7 H 1.070608 0.000000 8 H 1.074193 1.815131 0.000000 9 H 2.695377 2.574432 2.796883 0.000000 10 C 2.350546 2.477964 2.695366 1.074193 0.000000 11 H 2.477947 3.004795 2.574403 1.815130 1.070608 12 C 2.804995 2.702592 3.529020 2.102527 1.325260 13 H 3.347498 2.889585 4.119880 2.428040 2.079181 14 C 3.159470 3.325044 4.018075 3.430333 2.445395 15 H 3.552493 3.982117 4.229353 3.770281 2.703580 16 H 4.100562 4.103804 5.025309 4.248574 3.349172 11 12 13 14 15 11 H 0.000000 12 C 2.098516 0.000000 13 H 3.044525 1.075692 0.000000 14 C 2.708714 1.481420 2.191269 0.000000 15 H 2.553356 2.145820 3.055551 1.082004 0.000000 16 H 3.723816 2.153561 2.448911 1.081973 1.766491 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): 4.5684077 3.9796585 2.4424868 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 231.4892110203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652554315 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. 23 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 2.71D-08. Inverted reduced A of dimension 314 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 -0.023360425 0.001381553 0.004833317 2 1 -0.000753738 -0.000054479 0.000415056 3 1 -0.001015467 -0.000128633 -0.000057883 4 6 -0.000563383 -0.001136136 0.001785897 5 1 0.000690151 0.000303222 -0.000184941 6 6 0.030171540 -0.000328218 -0.006260366 7 1 0.000252495 -0.000091023 0.000518132 8 1 0.003349302 0.000053598 -0.000803022 9 1 -0.003349273 0.000053579 0.000803075 10 6 -0.030171968 -0.000328226 0.006260838 11 1 -0.000252654 -0.000090962 -0.000518066 12 6 0.000564491 -0.001136040 -0.001786904 13 1 -0.000689778 0.000303246 0.000184748 14 6 0.023359720 0.001381654 -0.004832740 15 1 0.000753504 -0.000054521 -0.000415015 16 1 0.001015483 -0.000128612 0.000057874 ------------------------------------------------------------------- Cartesian Forces: Max 0.030171968 RMS 0.008010410 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 2.19947 # 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 0.802040 1.227921 -0.225998 2 1 0 0.829242 1.285919 -1.306620 3 1 0 1.264438 2.115533 0.186480 4 6 0 1.410680 -0.031274 0.284900 5 1 0 1.835397 -0.003007 1.272816 6 6 0 1.165530 -1.196771 -0.290348 7 1 0 0.776239 -1.267101 -1.285095 8 1 0 1.422317 -2.129734 0.176154 9 1 0 -1.422311 -2.129741 -0.176157 10 6 0 -1.165518 -1.196780 0.290345 11 1 0 -0.776212 -1.267115 1.285085 12 6 0 -1.410686 -0.031282 -0.284893 13 1 0 -1.835428 -0.003014 -1.272798 14 6 0 -0.802045 1.227918 0.225994 15 1 0 -0.829242 1.285924 1.306616 16 1 0 -1.264448 2.115525 -0.186488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082518 0.000000 3 H 1.082499 1.762669 0.000000 4 C 1.488970 2.146160 2.154032 0.000000 5 H 2.197602 3.054041 2.448332 1.075715 0.000000 6 C 2.452631 2.703636 3.347911 1.322646 2.077806 7 H 2.710625 2.553661 3.721032 2.096346 3.043461 8 H 3.438069 3.770549 4.248214 2.101308 2.428224 9 H 4.027917 4.244310 5.037110 3.555555 4.151528 10 C 3.164976 3.562746 4.109367 2.827584 3.375772 11 H 3.316543 3.976480 4.100425 2.703732 2.901486 12 C 2.546609 2.792171 3.462267 2.878327 3.600599 13 H 3.093094 2.960230 4.028263 3.600616 4.467115 14 C 1.666549 2.239055 2.249394 2.546603 3.093075 15 H 2.239051 3.095088 2.515243 2.792161 2.960201 16 H 2.249395 2.515250 2.556241 3.462263 4.028249 6 7 8 9 10 6 C 0.000000 7 H 1.070520 0.000000 8 H 1.074236 1.815709 0.000000 9 H 2.753251 2.609121 2.866362 0.000000 10 C 2.402289 2.501475 2.753241 1.074236 0.000000 11 H 2.501459 3.002653 2.609093 1.815708 1.070520 12 C 2.827594 2.703756 3.555555 2.101307 1.322647 13 H 3.375799 2.901530 4.151542 2.428221 2.077805 14 C 3.164978 3.316549 4.027915 3.438072 2.452635 15 H 3.562750 3.976490 4.244312 3.770559 2.703648 16 H 4.109366 4.100428 5.037107 4.248214 3.347914 11 12 13 14 15 11 H 0.000000 12 C 2.096347 0.000000 13 H 3.043461 1.075715 0.000000 14 C 2.710633 1.488971 2.197602 0.000000 15 H 2.553681 2.146161 3.054038 1.082519 0.000000 16 H 3.721042 2.154031 2.448326 1.082499 1.762668 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): 4.5667650 3.9526605 2.4317069 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 231.3465665864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657528889 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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-14 2.74D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017540425 0.000360847 0.003581156 2 1 -0.000709448 -0.000121024 0.000313328 3 1 -0.000874978 -0.000098156 -0.000060880 4 6 -0.000239999 -0.000335825 0.001521353 5 1 0.000683444 0.000393385 -0.000204614 6 6 0.027683370 -0.000172218 -0.005587673 7 1 0.000559193 -0.000206312 0.000394937 8 1 0.003577927 0.000179213 -0.000855866 9 1 -0.003577896 0.000179192 0.000855916 10 6 -0.027683724 -0.000172198 0.005588053 11 1 -0.000559324 -0.000206259 -0.000394874 12 6 0.000240920 -0.000335757 -0.001522214 13 1 -0.000683140 0.000393398 0.000204450 14 6 0.017539833 0.000360920 -0.003580660 15 1 0.000709269 -0.000121065 -0.000313294 16 1 0.000874978 -0.000098140 0.000060882 ------------------------------------------------------------------- Cartesian Forces: Max 0.027683724 RMS 0.006882539 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51348 # 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 0.787184 1.227885 -0.223052 2 1 0 0.821755 1.284093 -1.303919 3 1 0 1.255465 2.114663 0.185615 4 6 0 1.410730 -0.031338 0.286247 5 1 0 1.843521 0.001888 1.270526 6 6 0 1.192071 -1.196808 -0.295477 7 1 0 0.783661 -1.269942 -1.282319 8 1 0 1.465275 -2.127465 0.166430 9 1 0 -1.465268 -2.127473 -0.166433 10 6 0 -1.192060 -1.196817 0.295475 11 1 0 -0.783635 -1.269955 1.282309 12 6 0 -1.410736 -0.031346 -0.286240 13 1 0 -1.843549 0.001880 -1.270510 14 6 0 -0.787189 1.227883 0.223048 15 1 0 -0.821757 1.284098 1.303916 16 1 0 -1.255476 2.114656 -0.185622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082880 0.000000 3 H 1.082899 1.759735 0.000000 4 C 1.494603 2.146131 2.153963 0.000000 5 H 2.202202 3.052184 2.446766 1.075741 0.000000 6 C 2.459333 2.703508 3.346836 1.320808 2.076927 7 H 2.713154 2.554410 3.719272 2.094696 3.042675 8 H 3.445269 3.770248 4.247357 2.100257 2.428218 9 H 4.041680 4.261822 5.051935 3.587487 4.188928 10 C 3.172610 3.573293 4.119266 2.851831 3.406225 11 H 3.312520 3.973540 4.100769 2.709529 2.918848 12 C 2.533872 2.783894 3.454943 2.878960 3.607605 13 H 3.085614 2.957876 4.023437 3.607620 4.477874 14 C 1.636354 2.218894 2.227154 2.533866 3.085597 15 H 2.218892 3.082521 2.501057 2.783886 2.957852 16 H 2.227155 2.501062 2.538236 3.454939 4.023424 6 7 8 9 10 6 C 0.000000 7 H 1.070515 0.000000 8 H 1.074301 1.816264 0.000000 9 H 2.818553 2.652969 2.949386 0.000000 10 C 2.456279 2.529477 2.818543 1.074301 0.000000 11 H 2.529462 3.005617 2.652943 1.816264 1.070515 12 C 2.851840 2.709552 3.587487 2.100257 1.320809 13 H 3.406249 2.918888 4.188941 2.428215 2.076926 14 C 3.172612 3.312526 4.041678 3.445272 2.459337 15 H 3.573298 3.973550 4.261825 3.770258 2.703519 16 H 4.119266 4.100772 5.051932 4.247357 3.346839 11 12 13 14 15 11 H 0.000000 12 C 2.094697 0.000000 13 H 3.042675 1.075741 0.000000 14 C 2.713161 1.494604 2.202203 0.000000 15 H 2.554429 2.146132 3.052181 1.082881 0.000000 16 H 3.719281 2.153962 2.446760 1.082899 1.759734 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): 4.5673651 3.9155210 2.4179336 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 231.1273260782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661859872 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= 2.12D-14 2.55D-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 -0.011847486 -0.000419438 0.002224479 2 1 -0.000565673 -0.000180698 0.000194722 3 1 -0.000642024 -0.000082250 -0.000093759 4 6 0.000383153 0.000130664 0.001182593 5 1 0.000647510 0.000436550 -0.000207178 6 6 0.024981293 0.000080889 -0.004764160 7 1 0.000794328 -0.000286294 0.000281148 8 1 0.003565833 0.000320518 -0.000842691 9 1 -0.003565799 0.000320495 0.000842734 10 6 -0.024981581 0.000080934 0.004764462 11 1 -0.000794437 -0.000286247 -0.000281088 12 6 -0.000382417 0.000130702 -0.001183310 13 1 -0.000647266 0.000436553 0.000207038 14 6 0.011847009 -0.000419402 -0.002224067 15 1 0.000565542 -0.000180738 -0.000194694 16 1 0.000642015 -0.000082239 0.000093772 ------------------------------------------------------------------- Cartesian Forces: Max 0.024981581 RMS 0.005808082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.82739 # 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 0.776093 1.227098 -0.221147 2 1 0 0.815267 1.281229 -1.302206 3 1 0 1.248379 2.113721 0.184010 4 6 0 1.411640 -0.030968 0.287416 5 1 0 1.852330 0.007833 1.268007 6 6 0 1.219613 -1.196555 -0.300496 7 1 0 0.795053 -1.273996 -1.280236 8 1 0 1.513573 -2.123598 0.156036 9 1 0 -1.513565 -2.123606 -0.156038 10 6 0 -1.219602 -1.196564 0.300494 11 1 0 -0.795028 -1.274009 1.280227 12 6 0 -1.411645 -0.030975 -0.287410 13 1 0 -1.852354 0.007825 -1.267992 14 6 0 -0.776099 1.227095 0.221144 15 1 0 -0.815270 1.281234 1.302203 16 1 0 -1.248389 2.113714 -0.184017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083122 0.000000 3 H 1.083193 1.757688 0.000000 4 C 1.498427 2.145791 2.153378 0.000000 5 H 2.205101 3.050087 2.444294 1.075766 0.000000 6 C 2.465178 2.703023 3.345669 1.319511 2.076315 7 H 2.716155 2.555400 3.718353 2.093521 3.042114 8 H 3.451565 3.769210 4.245702 2.099226 2.427804 9 H 4.058816 4.281362 5.069409 3.623894 4.230861 10 C 3.182616 3.584522 4.130676 2.877884 3.438520 11 H 3.313318 3.973820 4.105352 2.720332 2.941389 12 C 2.524546 2.776837 3.449302 2.881208 3.615848 13 H 3.080787 2.956168 4.019659 3.615862 4.489541 14 C 1.613977 2.203626 2.210428 2.524542 3.080773 15 H 2.203625 3.072718 2.490388 2.776831 2.956148 16 H 2.210429 2.490392 2.523746 3.449299 4.019648 6 7 8 9 10 6 C 0.000000 7 H 1.070578 0.000000 8 H 1.074356 1.816857 0.000000 9 H 2.889733 2.704695 3.043182 0.000000 10 C 2.512162 2.561940 2.889724 1.074357 0.000000 11 H 2.561926 3.014022 2.704671 1.816857 1.070578 12 C 2.877893 2.720353 3.623895 2.099226 1.319511 13 H 3.438541 2.941425 4.230873 2.427801 2.076314 14 C 3.182618 3.313324 4.058815 3.451568 2.465181 15 H 3.584527 3.973831 4.281365 3.769219 2.703033 16 H 4.130676 4.105354 5.069407 4.245702 3.345672 11 12 13 14 15 11 H 0.000000 12 C 2.093522 0.000000 13 H 3.042114 1.075766 0.000000 14 C 2.716162 1.498428 2.205102 0.000000 15 H 2.555417 2.145792 3.050084 1.083122 0.000000 16 H 3.718362 2.153377 2.444288 1.083193 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): 4.5705090 3.8675384 2.4008837 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 230.8120767094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665602120 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= 7.02D-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= 1.94D-14 2.34D-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 -0.007271593 -0.000921913 0.001067918 2 1 -0.000401413 -0.000226385 0.000090653 3 1 -0.000405653 -0.000074572 -0.000139802 4 6 0.001201898 0.000350384 0.000833411 5 1 0.000595507 0.000437583 -0.000191617 6 6 0.022290449 0.000316037 -0.003902668 7 1 0.000949137 -0.000322612 0.000184030 8 1 0.003344774 0.000441453 -0.000774046 9 1 -0.003344737 0.000441428 0.000774079 10 6 -0.022290679 0.000316099 0.003902907 11 1 -0.000949228 -0.000322569 -0.000183975 12 6 -0.001201335 0.000350396 -0.000833995 13 1 -0.000595314 0.000437578 0.000191499 14 6 0.007271225 -0.000921915 -0.001067588 15 1 0.000401322 -0.000226426 -0.000090629 16 1 0.000405640 -0.000074564 0.000139824 ------------------------------------------------------------------- Cartesian Forces: Max 0.022290679 RMS 0.004930091 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 3.14128 # 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 0.768483 1.225673 -0.220286 2 1 0 0.810104 1.277341 -1.301535 3 1 0 1.243479 2.112686 0.181425 4 6 0 1.413794 -0.030306 0.288333 5 1 0 1.861593 0.014462 1.265468 6 6 0 1.247753 -1.195979 -0.305215 7 1 0 0.810119 -1.278902 -1.278864 8 1 0 1.564737 -2.118181 0.145727 9 1 0 -1.564728 -2.118190 -0.145728 10 6 0 -1.247742 -1.195988 0.305213 11 1 0 -0.810096 -1.278914 1.278856 12 6 0 -1.413798 -0.030313 -0.288328 13 1 0 -1.861615 0.014454 -1.265455 14 6 0 -0.768489 1.225671 0.220283 15 1 0 -0.810109 1.277345 1.301533 16 1 0 -1.243489 2.112679 -0.181432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.083413 1.756356 0.000000 4 C 1.500867 2.145242 2.152405 0.000000 5 H 2.206669 3.047950 2.441262 1.075789 0.000000 6 C 2.470084 2.702129 3.344264 1.318584 2.075816 7 H 2.719415 2.556343 3.717944 2.092731 3.041712 8 H 3.456783 3.767441 4.243197 2.098177 2.426955 9 H 4.078094 4.301784 5.088552 3.663231 4.275437 10 C 3.194645 3.596349 4.143528 2.905663 3.472067 11 H 3.318477 3.977173 4.113936 2.736026 2.968319 12 C 2.518826 2.771695 3.445901 2.885795 3.625531 13 H 3.078449 2.955380 4.017169 3.625543 4.501983 14 C 1.598870 2.193299 2.199164 2.518822 3.078437 15 H 2.193298 3.066114 2.483880 2.771690 2.955363 16 H 2.199164 2.483882 2.513300 3.445898 4.017160 6 7 8 9 10 6 C 0.000000 7 H 1.070697 0.000000 8 H 1.074376 1.817497 0.000000 9 H 2.964112 2.761938 3.143008 0.000000 10 C 2.569070 2.598262 2.964104 1.074376 0.000000 11 H 2.598249 3.027710 2.761916 1.817497 1.070697 12 C 2.905670 2.736045 3.663232 2.098176 1.318584 13 H 3.472086 2.968352 4.275448 2.426953 2.075815 14 C 3.194647 3.318483 4.078094 3.456785 2.470087 15 H 3.596355 3.977183 4.301787 3.767449 2.702138 16 H 4.143529 4.113938 5.088550 4.243197 3.344266 11 12 13 14 15 11 H 0.000000 12 C 2.092732 0.000000 13 H 3.041712 1.075789 0.000000 14 C 2.719421 1.500868 2.206669 0.000000 15 H 2.556359 2.145243 3.047948 1.083283 0.000000 16 H 3.717952 2.152405 2.441257 1.083413 1.756356 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): 4.5761569 3.8102477 2.3809070 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 230.4035552722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668855209 A.U. after 10 cycles Convg = 0.9556D-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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.14D-08. Inverted reduced A of dimension 316 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 -0.004240680 -0.001201274 0.000267099 2 1 -0.000276062 -0.000254620 0.000018593 3 1 -0.000234031 -0.000068221 -0.000182257 4 6 0.002014322 0.000436522 0.000525945 5 1 0.000539244 0.000412710 -0.000164065 6 6 0.019759161 0.000483983 -0.003100748 7 1 0.001027697 -0.000320371 0.000108985 8 1 0.002993949 0.000511273 -0.000668619 9 1 -0.002993912 0.000511245 0.000668642 10 6 -0.019759341 0.000484052 0.003100937 11 1 -0.001027773 -0.000320331 -0.000108934 12 6 -0.002013904 0.000436514 -0.000526412 13 1 -0.000539092 0.000412700 0.000163966 14 6 0.004240404 -0.001201305 -0.000266841 15 1 0.000276001 -0.000254661 -0.000018573 16 1 0.000234018 -0.000068215 0.000182284 ------------------------------------------------------------------- Cartesian Forces: Max 0.019759341 RMS 0.004261567 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 3.45530 # 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 0.763406 1.223727 -0.220278 2 1 0 0.805939 1.272533 -1.301742 3 1 0 1.240241 2.111607 0.177799 4 6 0 1.417358 -0.029440 0.288974 5 1 0 1.871122 0.021497 1.263081 6 6 0 1.276127 -1.195106 -0.309502 7 1 0 0.828285 -1.284233 -1.278129 8 1 0 1.616455 -2.111530 0.136121 9 1 0 -1.616446 -2.111538 -0.136122 10 6 0 -1.276116 -1.195115 0.309501 11 1 0 -0.828263 -1.284244 1.278122 12 6 0 -1.417362 -0.029447 -0.288970 13 1 0 -1.871141 0.021489 -1.263069 14 6 0 -0.763413 1.223725 0.220276 15 1 0 -0.805945 1.272536 1.301739 16 1 0 -1.240252 2.111600 -0.177805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083400 0.000000 3 H 1.083590 1.755479 0.000000 4 C 1.502471 2.144608 2.151235 0.000000 5 H 2.207430 3.045984 2.438116 1.075816 0.000000 6 C 2.474186 2.700899 3.342619 1.317914 2.075369 7 H 2.722705 2.556972 3.717683 2.092206 3.041412 8 H 3.461019 3.765138 4.240066 2.097165 2.425839 9 H 4.098143 4.321870 5.108245 3.704026 4.320965 10 C 3.207977 3.608371 4.157380 2.934965 3.506361 11 H 3.326940 3.982891 4.125678 2.756040 2.998643 12 C 2.516131 2.768380 3.444537 2.893035 3.636699 13 H 3.077926 2.955227 4.015644 3.636710 4.515082 14 C 1.589108 2.186729 2.191978 2.516128 3.077916 15 H 2.186729 3.062072 2.480757 2.768376 2.955212 16 H 2.191978 2.480759 2.505853 3.444536 4.015636 6 7 8 9 10 6 C 0.000000 7 H 1.070861 0.000000 8 H 1.074354 1.818168 0.000000 9 H 3.039225 2.822290 3.244343 0.000000 10 C 2.626235 2.637615 3.039218 1.074354 0.000000 11 H 2.637603 3.046074 2.822271 1.818168 1.070861 12 C 2.934973 2.756057 3.704026 2.097165 1.317914 13 H 3.506378 2.998672 4.320975 2.425837 2.075368 14 C 3.207979 3.326946 4.098143 3.461021 2.474189 15 H 3.608376 3.982900 4.321873 3.765145 2.700907 16 H 4.157380 4.125680 5.108243 4.240066 3.342621 11 12 13 14 15 11 H 0.000000 12 C 2.092207 0.000000 13 H 3.041411 1.075816 0.000000 14 C 2.722710 1.502471 2.207430 0.000000 15 H 2.556986 2.144609 3.045982 1.083400 0.000000 16 H 3.717690 2.151235 2.438111 1.083590 1.755478 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): 4.5840920 3.7465003 2.3587780 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 229.9239942193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671707002 A.U. after 10 cycles Convg = 0.8825D-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. 24 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= 1.60D-14 1.98D-08. Inverted reduced A of dimension 315 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 -0.002513909 -0.001349382 -0.000217617 2 1 -0.000204593 -0.000268272 -0.000023960 3 1 -0.000139802 -0.000060597 -0.000213772 4 6 0.002642216 0.000474529 0.000284646 5 1 0.000483883 0.000379395 -0.000133685 6 6 0.017451132 0.000591845 -0.002410894 7 1 0.001045372 -0.000294178 0.000057061 8 1 0.002600891 0.000526678 -0.000548767 9 1 -0.002600856 0.000526650 0.000548782 10 6 -0.017451273 0.000591910 0.002411043 11 1 -0.001045435 -0.000294141 -0.000057016 12 6 -0.002641913 0.000474509 -0.000285017 13 1 -0.000483765 0.000379383 0.000133604 14 6 0.002513707 -0.001349428 0.000217816 15 1 0.000204553 -0.000268311 0.000023975 16 1 0.000139790 -0.000060592 0.000213801 ------------------------------------------------------------------- Cartesian Forces: Max 0.017451273 RMS 0.003737684 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 3.76945 # 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 0.759871 1.221319 -0.220924 2 1 0 0.802193 1.266891 -1.302630 3 1 0 1.237882 2.110545 0.173142 4 6 0 1.422267 -0.028396 0.289355 5 1 0 1.880773 0.028835 1.260925 6 6 0 1.304534 -1.193971 -0.313305 7 1 0 0.848954 -1.289668 -1.277906 8 1 0 1.667299 -2.104002 0.127573 9 1 0 -1.667289 -2.104011 -0.127574 10 6 0 -1.304523 -1.193980 0.313303 11 1 0 -0.848933 -1.289678 1.277899 12 6 0 -1.422270 -0.028403 -0.289351 13 1 0 -1.880790 0.028827 -1.260915 14 6 0 -0.759878 1.221317 0.220922 15 1 0 -0.802199 1.266893 1.302628 16 1 0 -1.237893 2.110538 -0.173147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083492 0.000000 3 H 1.083746 1.754845 0.000000 4 C 1.503642 2.143985 2.150016 0.000000 5 H 2.207786 3.044328 2.435179 1.075850 0.000000 6 C 2.477664 2.699435 3.340793 1.317431 2.074972 7 H 2.725840 2.557106 3.717291 2.091841 3.041178 8 H 3.464482 3.762553 4.236612 2.096272 2.424676 9 H 4.117966 4.340746 5.127663 3.745312 4.366430 10 C 3.221924 3.620135 4.171733 2.965560 3.541098 11 H 3.337639 3.990162 4.139662 2.779641 3.031511 12 C 2.515597 2.766362 3.444620 2.902807 3.649209 13 H 3.078427 2.955155 4.014497 3.649218 4.528690 14 C 1.582677 2.182511 2.187249 2.515595 3.078418 15 H 2.182511 3.059648 2.479803 2.766360 2.955142 16 H 2.187249 2.479804 2.499876 3.444619 4.014490 6 7 8 9 10 6 C 0.000000 7 H 1.071058 0.000000 8 H 1.074304 1.818846 0.000000 9 H 3.113583 2.884076 3.344335 0.000000 10 C 2.683247 2.679285 3.113577 1.074304 0.000000 11 H 2.679274 3.068380 2.884059 1.818845 1.071058 12 C 2.965566 2.779656 3.745313 2.096272 1.317431 13 H 3.541114 3.031538 4.366440 2.424674 2.074971 14 C 3.221926 3.337644 4.117966 3.464484 2.477666 15 H 3.620140 3.990171 4.340750 3.762559 2.699442 16 H 4.171734 4.139665 5.127663 4.236612 3.340795 11 12 13 14 15 11 H 0.000000 12 C 2.091842 0.000000 13 H 3.041178 1.075850 0.000000 14 C 2.725844 1.503643 2.207786 0.000000 15 H 2.557118 2.143986 3.044326 1.083492 0.000000 16 H 3.717297 2.150016 2.435175 1.083746 1.754844 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): 4.5941440 3.6790300 2.3353053 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 229.4006425566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674218326 A.U. after 10 cycles Convg = 0.8190D-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 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.87D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001605793 -0.001430265 -0.000505547 2 1 -0.000172965 -0.000273499 -0.000048075 3 1 -0.000098713 -0.000052912 -0.000235953 4 6 0.003011891 0.000501058 0.000108691 5 1 0.000429060 0.000347373 -0.000106399 6 6 0.015374382 0.000660794 -0.001841462 7 1 0.001021550 -0.000258495 0.000024244 8 1 0.002224200 0.000505978 -0.000432650 9 1 -0.002224169 0.000505950 0.000432659 10 6 -0.015374491 0.000660849 0.001841580 11 1 -0.001021602 -0.000258463 -0.000024205 12 6 -0.003011669 0.000501032 -0.000108984 13 1 -0.000428968 0.000347360 0.000106333 14 6 0.001605647 -0.001430317 0.000505700 15 1 0.000172939 -0.000273534 0.000048087 16 1 0.000098702 -0.000052909 0.000235981 ------------------------------------------------------------------- Cartesian Forces: Max 0.015374491 RMS 0.003300297 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08368 # 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 0.757181 1.218469 -0.222115 2 1 0 0.798365 1.260421 -1.304091 3 1 0 1.235823 2.109526 0.167418 4 6 0 1.428312 -0.027166 0.289504 5 1 0 1.890387 0.036488 1.259028 6 6 0 1.332880 -1.192597 -0.316613 7 1 0 0.871649 -1.295032 -1.278073 8 1 0 1.716629 -2.095862 0.120245 9 1 0 -1.716619 -2.095872 -0.120245 10 6 0 -1.332870 -1.192606 0.316612 11 1 0 -0.871629 -1.295042 1.278067 12 6 0 -1.428315 -0.027173 -0.289501 13 1 0 -1.890402 0.036479 -1.259019 14 6 0 -0.757188 1.218466 0.222113 15 1 0 -0.798372 1.260423 1.304090 16 1 0 -1.235834 2.109520 -0.167423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083572 0.000000 3 H 1.083890 1.754334 0.000000 4 C 1.504585 2.143422 2.148816 0.000000 5 H 2.207945 3.043042 2.432603 1.075891 0.000000 6 C 2.480645 2.697799 3.338821 1.317086 2.074635 7 H 2.728706 2.556636 3.716596 2.091568 3.040996 8 H 3.467354 3.759864 4.233048 2.095538 2.423620 9 H 4.137017 4.357905 5.146361 3.786558 4.411331 10 C 3.236019 3.631279 4.186230 2.997183 3.576060 11 H 3.349821 3.998352 4.155235 2.806153 3.066279 12 C 2.516457 2.765031 3.445561 2.914714 3.662755 13 H 3.079280 2.954579 4.013170 3.662764 4.542569 14 C 1.578180 2.179635 2.183820 2.516455 3.079273 15 H 2.179634 3.058133 2.480110 2.765030 2.954569 16 H 2.183820 2.480111 2.494235 3.445560 4.013164 6 7 8 9 10 6 C 0.000000 7 H 1.071276 0.000000 8 H 1.074242 1.819509 0.000000 9 H 3.186520 2.946360 3.441660 0.000000 10 C 2.739926 2.722759 3.186514 1.074242 0.000000 11 H 2.722749 3.094006 2.946345 1.819509 1.071276 12 C 2.997189 2.806167 3.786560 2.095538 1.317086 13 H 3.576074 3.066303 4.411340 2.423618 2.074634 14 C 3.236022 3.349827 4.137018 3.467355 2.480647 15 H 3.631284 3.998360 4.357909 3.759869 2.697805 16 H 4.186231 4.155238 5.146361 4.233048 3.338823 11 12 13 14 15 11 H 0.000000 12 C 2.091569 0.000000 13 H 3.040996 1.075891 0.000000 14 C 2.728710 1.504586 2.207945 0.000000 15 H 2.556647 2.143423 3.043040 1.083572 0.000000 16 H 3.716602 2.148816 2.432599 1.083890 1.754334 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): 4.6062311 3.6098754 2.3111418 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 228.8562431737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676432572 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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. 24 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= 1.34D-14 1.89D-08. Inverted reduced A of dimension 315 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 -0.001130368 -0.001468569 -0.000693820 2 1 -0.000163081 -0.000275262 -0.000062667 3 1 -0.000083158 -0.000046816 -0.000253130 4 6 0.003138236 0.000521786 -0.000014437 5 1 0.000373081 0.000318866 -0.000083621 6 6 0.013517031 0.000703711 -0.001380229 7 1 0.000973331 -0.000222344 0.000004629 8 1 0.001889330 0.000468667 -0.000329761 9 1 -0.001889305 0.000468640 0.000329765 10 6 -0.013517118 0.000703752 0.001380321 11 1 -0.000973373 -0.000222317 -0.000004596 12 6 -0.003138072 0.000521756 0.000014206 13 1 -0.000373010 0.000318854 0.000083569 14 6 0.001130263 -0.001468619 0.000693938 15 1 0.000163065 -0.000275292 0.000062676 16 1 0.000083149 -0.000046814 0.000253155 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517118 RMS 0.002918833 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39794 # 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 0.754928 1.215188 -0.223827 2 1 0 0.794110 1.253064 -1.306101 3 1 0 1.233775 2.108551 0.160523 4 6 0 1.435226 -0.025739 0.289453 5 1 0 1.899751 0.044487 1.257404 6 6 0 1.361121 -1.190998 -0.319439 7 1 0 0.896042 -1.300258 -1.278547 8 1 0 1.764258 -2.087266 0.114197 9 1 0 -1.764247 -2.087275 -0.114197 10 6 0 -1.361110 -1.191007 0.319438 11 1 0 -0.896023 -1.300267 1.278541 12 6 0 -1.435229 -0.025747 -0.289451 13 1 0 -1.899764 0.044478 -1.257396 14 6 0 -0.754935 1.215185 0.223826 15 1 0 -0.794117 1.253064 1.306099 16 1 0 -1.233787 2.108545 -0.160527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083644 0.000000 3 H 1.084029 1.753895 0.000000 4 C 1.505378 2.142932 2.147650 0.000000 5 H 2.207987 3.042146 2.430439 1.075938 0.000000 6 C 2.483212 2.696004 3.336706 1.316841 2.074362 7 H 2.731265 2.555503 3.715503 2.091349 3.040857 8 H 3.469756 3.757158 4.229473 2.094963 2.422735 9 H 4.155060 4.373064 5.164162 3.827466 4.455399 10 C 3.250004 3.641542 4.200686 3.029562 3.611016 11 H 3.363073 4.007046 4.172055 2.835037 3.102444 12 C 2.518137 2.763854 3.446924 2.928250 3.676926 13 H 3.079970 2.952966 4.011229 3.676933 4.556372 14 C 1.574827 2.177533 2.181073 2.518135 3.079963 15 H 2.177533 3.057132 2.481239 2.763852 2.952957 16 H 2.181073 2.481240 2.488359 3.446923 4.011224 6 7 8 9 10 6 C 0.000000 7 H 1.071505 0.000000 8 H 1.074177 1.820142 0.000000 9 H 3.257815 3.008694 3.535889 0.000000 10 C 2.796195 2.767711 3.257811 1.074177 0.000000 11 H 2.767702 3.122530 3.008680 1.820142 1.071505 12 C 3.029568 2.835051 3.827468 2.094962 1.316841 13 H 3.611029 3.102465 4.455408 2.422734 2.074362 14 C 3.250007 3.363078 4.155061 3.469757 2.483213 15 H 3.641547 4.007054 4.373067 3.757162 2.696009 16 H 4.200688 4.172058 5.164162 4.229473 3.336708 11 12 13 14 15 11 H 0.000000 12 C 2.091350 0.000000 13 H 3.040857 1.075938 0.000000 14 C 2.731268 1.505378 2.207987 0.000000 15 H 2.555512 2.142933 3.042145 1.083644 0.000000 16 H 3.715508 2.147650 2.430436 1.084029 1.753895 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): 4.6202843 3.5404255 2.2867628 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 228.3067832880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678384554 A.U. after 10 cycles Convg = 0.7205D-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= 1.25D-14 1.89D-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 -0.000868450 -0.001470114 -0.000834032 2 1 -0.000163037 -0.000275722 -0.000072169 3 1 -0.000076448 -0.000042841 -0.000268092 4 6 0.003075986 0.000532801 -0.000099343 5 1 0.000315350 0.000292899 -0.000064624 6 6 0.011863215 0.000726115 -0.001010445 7 1 0.000913221 -0.000189612 -0.000006820 8 1 0.001601209 0.000426517 -0.000242620 9 1 -0.001601190 0.000426493 0.000242622 10 6 -0.011863285 0.000726140 0.001010517 11 1 -0.000913255 -0.000189590 0.000006848 12 6 -0.003075863 0.000532770 0.000099164 13 1 -0.000315295 0.000292888 0.000064583 14 6 0.000868375 -0.001470158 0.000834124 15 1 0.000163026 -0.000275747 0.000072176 16 1 0.000076442 -0.000042839 0.000268113 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863285 RMS 0.002579588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71223 # 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 0.752885 1.211497 -0.226088 2 1 0 0.789193 1.244727 -1.308681 3 1 0 1.231651 2.107608 0.152300 4 6 0 1.442742 -0.024112 0.289225 5 1 0 1.908596 0.052848 1.256079 6 6 0 1.389231 -1.189184 -0.321803 7 1 0 0.921936 -1.305335 -1.279282 8 1 0 1.810190 -2.078300 0.109460 9 1 0 -1.810178 -2.078310 -0.109460 10 6 0 -1.389220 -1.189193 0.321802 11 1 0 -0.921918 -1.305344 1.279277 12 6 0 -1.442745 -0.024119 -0.289223 13 1 0 -1.908608 0.052839 -1.256073 14 6 0 -0.752892 1.211494 0.226087 15 1 0 -0.789200 1.244727 1.308680 16 1 0 -1.231663 2.107602 -0.152303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083712 0.000000 3 H 1.084163 1.753511 0.000000 4 C 1.506048 2.142518 2.146518 0.000000 5 H 2.207931 3.041651 2.428709 1.075988 0.000000 6 C 2.485431 2.694049 3.334433 1.316667 2.074149 7 H 2.733540 2.553684 3.713964 2.091169 3.040759 8 H 3.471779 3.754473 4.225916 2.094522 2.422026 9 H 4.172017 4.386050 5.181037 3.867837 4.498423 10 C 3.263758 3.650743 4.215044 3.062432 3.645701 11 H 3.377214 4.016004 4.190009 2.865898 3.139591 12 C 2.520223 2.762392 3.448419 2.942896 3.691256 13 H 3.080081 2.949829 4.008343 3.691262 4.569678 14 C 1.572205 2.175924 2.178733 2.520222 3.080076 15 H 2.175924 3.056453 2.483066 2.762391 2.949822 16 H 2.178733 2.483066 2.482075 3.448419 4.008339 6 7 8 9 10 6 C 0.000000 7 H 1.071738 0.000000 8 H 1.074113 1.820734 0.000000 9 H 3.327439 3.070899 3.626980 0.000000 10 C 2.852020 2.813965 3.327435 1.074113 0.000000 11 H 2.813957 3.153731 3.070887 1.820734 1.071738 12 C 3.062437 2.865910 3.867840 2.094522 1.316667 13 H 3.645712 3.139610 4.498431 2.422025 2.074149 14 C 3.263760 3.377220 4.172018 3.471780 2.485432 15 H 3.650748 4.016012 4.386053 3.754476 2.694053 16 H 4.215046 4.190013 5.181038 4.225917 3.334435 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 H 3.040759 1.075988 0.000000 14 C 2.733542 1.506048 2.207931 0.000000 15 H 2.553692 2.142519 3.041649 1.083712 0.000000 16 H 3.713968 2.146518 2.428706 1.084163 1.753510 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): 4.6361947 3.4716201 2.2625036 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 227.7627257030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680104256 A.U. after 10 cycles Convg = 0.6671D-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= 1.17D-14 1.88D-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 -0.000714192 -0.001438551 -0.000946026 2 1 -0.000166624 -0.000275036 -0.000078008 3 1 -0.000071725 -0.000040867 -0.000281362 4 6 0.002885437 0.000530935 -0.000158556 5 1 0.000256722 0.000268162 -0.000048551 6 6 0.010396283 0.000731753 -0.000716575 7 1 0.000849216 -0.000161152 -0.000013447 8 1 0.001356148 0.000384803 -0.000170344 9 1 -0.001356135 0.000384782 0.000170344 10 6 -0.010396343 0.000731764 0.000716629 11 1 -0.000849244 -0.000161136 0.000013469 12 6 -0.002885343 0.000530903 0.000158419 13 1 -0.000256680 0.000268152 0.000048519 14 6 0.000714141 -0.001438587 0.000946096 15 1 0.000166617 -0.000275056 0.000078013 16 1 0.000071720 -0.000040867 0.000281379 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396343 RMS 0.002276131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02651 # 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 0.750917 1.207430 -0.228941 2 1 0 0.783447 1.235328 -1.311869 3 1 0 1.229455 2.106683 0.142591 4 6 0 1.450609 -0.022290 0.288833 5 1 0 1.916630 0.061556 1.255093 6 6 0 1.417194 -1.187168 -0.323726 7 1 0 0.949232 -1.310274 -1.280270 8 1 0 1.854483 -2.069016 0.106052 9 1 0 -1.854470 -2.069027 -0.106052 10 6 0 -1.417184 -1.187177 0.323725 11 1 0 -0.949215 -1.310283 1.280266 12 6 0 -1.450611 -0.022297 -0.288831 13 1 0 -1.916640 0.061547 -1.255087 14 6 0 -0.750925 1.207427 0.228940 15 1 0 -0.783454 1.235327 1.311868 16 1 0 -1.229467 2.106677 -0.142594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083775 0.000000 3 H 1.084293 1.753179 0.000000 4 C 1.506608 2.142184 2.145419 0.000000 5 H 2.207775 3.041568 2.427430 1.076040 0.000000 6 C 2.487370 2.691941 3.331989 1.316544 2.073985 7 H 2.735591 2.551191 3.711961 2.091021 3.040697 8 H 3.473497 3.751841 4.222376 2.094186 2.421465 9 H 4.187877 4.396744 5.197016 3.907507 4.540186 10 C 3.277231 3.658753 4.229305 3.095548 3.679822 11 H 3.392202 4.025098 4.209105 2.898451 3.177364 12 C 2.522408 2.760297 3.449846 2.958170 3.705272 13 H 3.079267 2.944733 4.004248 3.705277 4.582025 14 C 1.570091 2.174665 2.176700 2.522407 3.079262 15 H 2.174665 3.056006 2.485614 2.760297 2.944727 16 H 2.176700 2.485614 2.475405 3.449845 4.004244 6 7 8 9 10 6 C 0.000000 7 H 1.071970 0.000000 8 H 1.074052 1.821279 0.000000 9 H 3.395415 3.132928 3.715013 0.000000 10 C 2.907386 2.861447 3.395413 1.074052 0.000000 11 H 2.861440 3.187545 3.132918 1.821279 1.071970 12 C 3.095553 2.898462 3.907510 2.094186 1.316544 13 H 3.679833 3.177381 4.540194 2.421465 2.073985 14 C 3.277234 3.392207 4.187879 3.473497 2.487371 15 H 3.658757 4.025105 4.396748 3.751843 2.691944 16 H 4.229307 4.209108 5.197017 4.222377 3.331991 11 12 13 14 15 11 H 0.000000 12 C 2.091021 0.000000 13 H 3.040697 1.076040 0.000000 14 C 2.735592 1.506609 2.207775 0.000000 15 H 2.551197 2.142185 3.041567 1.083775 0.000000 16 H 3.711965 2.145419 2.427428 1.084293 1.753179 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): 4.6538166 3.4041135 2.2386063 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 227.2309555532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681618300 A.U. after 10 cycles Convg = 0.6463D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 2.25D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.87D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618067 -0.001380088 -0.001034126 2 1 -0.000170641 -0.000272590 -0.000080253 3 1 -0.000067234 -0.000040711 -0.000292098 4 6 0.002618230 0.000515692 -0.000201038 5 1 0.000199031 0.000243859 -0.000035100 6 6 0.009099140 0.000724839 -0.000485681 7 1 0.000785773 -0.000136485 -0.000017050 8 1 0.001148341 0.000345531 -0.000111194 9 1 -0.001148332 0.000345513 0.000111193 10 6 -0.009099192 0.000724837 0.000485722 11 1 -0.000785796 -0.000136473 0.000017067 12 6 -0.002618155 0.000515660 0.000200935 13 1 -0.000198999 0.000243850 0.000035076 14 6 0.000618033 -0.001380118 0.001034178 15 1 0.000170637 -0.000272605 0.000080257 16 1 0.000067231 -0.000040711 0.000292112 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099192 RMS 0.002004807 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.34080 # 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 0.748935 1.203022 -0.232425 2 1 0 0.776759 1.224809 -1.315685 3 1 0 1.227219 2.105759 0.131272 4 6 0 1.458606 -0.020287 0.288282 5 1 0 1.923565 0.070569 1.254481 6 6 0 1.444996 -1.184958 -0.325237 7 1 0 0.977885 -1.315082 -1.281524 8 1 0 1.897202 -2.059452 0.103985 9 1 0 -1.897189 -2.059463 -0.103985 10 6 0 -1.444986 -1.184967 0.325237 11 1 0 -0.977869 -1.315090 1.281520 12 6 0 -1.458608 -0.020295 -0.288280 13 1 0 -1.923574 0.070559 -1.254476 14 6 0 -0.748943 1.203019 0.232424 15 1 0 -0.776767 1.224808 1.315684 16 1 0 -1.227231 2.105752 -0.131275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083836 0.000000 3 H 1.084419 1.752904 0.000000 4 C 1.507068 2.141935 2.144356 0.000000 5 H 2.207509 3.041905 2.426622 1.076096 0.000000 6 C 2.489089 2.689703 3.329361 1.316454 2.073858 7 H 2.737495 2.548071 3.709490 2.090904 3.040668 8 H 3.474971 3.749296 4.218838 2.093926 2.421017 9 H 4.202651 4.405071 5.212134 3.946323 4.580461 10 C 3.290406 3.665487 4.243487 3.128689 3.713085 11 H 3.408045 4.034263 4.229384 2.932481 3.215447 12 C 2.524454 2.757301 3.451057 2.973644 3.718529 13 H 3.077233 2.937318 3.998729 3.718534 4.592967 14 C 1.568351 2.173680 2.174945 2.524454 3.077229 15 H 2.173680 3.055740 2.488949 2.757300 2.937313 16 H 2.174945 2.488949 2.468453 3.451056 3.998726 6 7 8 9 10 6 C 0.000000 7 H 1.072198 0.000000 8 H 1.073993 1.821775 0.000000 9 H 3.461779 3.194800 3.800086 0.000000 10 C 2.962282 2.910140 3.461777 1.073993 0.000000 11 H 2.910134 3.223998 3.194791 1.821775 1.072198 12 C 3.128693 2.932491 3.946326 2.093926 1.316454 13 H 3.713095 3.215462 4.580468 2.421016 2.073857 14 C 3.290409 3.408051 4.202653 3.474971 2.489090 15 H 3.665491 4.034270 4.405074 3.749298 2.689706 16 H 4.243489 4.229388 5.212135 4.218839 3.329362 11 12 13 14 15 11 H 0.000000 12 C 2.090904 0.000000 13 H 3.040668 1.076096 0.000000 14 C 2.737496 1.507068 2.207509 0.000000 15 H 2.548076 2.141936 3.041904 1.083836 0.000000 16 H 3.709493 2.144356 2.426620 1.084419 1.752904 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): 4.6729942 3.3383703 2.2152513 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 226.7162326602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682950594 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. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.82D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554829 -0.001302274 -0.001096655 2 1 -0.000173200 -0.000267700 -0.000078603 3 1 -0.000063062 -0.000042247 -0.000299028 4 6 0.002314550 0.000488193 -0.000232129 5 1 0.000144508 0.000219655 -0.000024444 6 6 0.007954786 0.000709700 -0.000307473 7 1 0.000724910 -0.000114743 -0.000018367 8 1 0.000972278 0.000309462 -0.000063702 9 1 -0.000972273 0.000309447 0.000063701 10 6 -0.007954833 0.000709687 0.000307504 11 1 -0.000724929 -0.000114735 0.000018380 12 6 -0.002314491 0.000488162 0.000232053 13 1 -0.000144483 0.000219648 0.000024427 14 6 0.000554810 -0.001302298 0.001096694 15 1 0.000173198 -0.000267712 0.000078605 16 1 0.000063059 -0.000042248 0.000299038 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954833 RMS 0.001762926 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.65509 # 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 0.746878 1.198311 -0.236556 2 1 0 0.769071 1.213155 -1.320121 3 1 0 1.224970 2.104810 0.118291 4 6 0 1.466547 -0.018125 0.287573 5 1 0 1.929161 0.079818 1.254271 6 6 0 1.472620 -1.182560 -0.326369 7 1 0 1.007863 -1.319750 -1.283063 8 1 0 1.938410 -2.049632 0.103245 9 1 0 -1.938397 -2.049643 -0.103244 10 6 0 -1.472610 -1.182569 0.326369 11 1 0 -1.007847 -1.319757 1.283060 12 6 0 -1.466549 -0.018133 -0.287571 13 1 0 -1.929169 0.079809 -1.254267 14 6 0 -0.746885 1.198308 0.236555 15 1 0 -0.769079 1.213154 1.320120 16 1 0 -1.224982 2.104804 -0.118293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083894 0.000000 3 H 1.084541 1.752689 0.000000 4 C 1.507433 2.141776 2.143332 0.000000 5 H 2.207121 3.042655 2.426299 1.076155 0.000000 6 C 2.490646 2.687373 3.326538 1.316385 2.073753 7 H 2.739329 2.544406 3.706553 2.090817 3.040665 8 H 3.476255 3.746879 4.215283 2.093717 2.420641 9 H 4.216358 4.411012 5.226418 3.984150 4.619032 10 C 3.303271 3.670907 4.257593 3.161658 3.745220 11 H 3.424757 4.043468 4.250861 2.967805 3.253560 12 C 2.526182 2.753222 3.451939 2.988954 3.730646 13 H 3.073761 2.927339 3.991633 3.730650 4.602115 14 C 1.566896 2.172921 2.173464 2.526182 3.073758 15 H 2.172921 3.055614 2.493125 2.753221 2.927334 16 H 2.173464 2.493126 2.461348 3.451939 3.991630 6 7 8 9 10 6 C 0.000000 7 H 1.072419 0.000000 8 H 1.073938 1.822223 0.000000 9 H 3.526565 3.256557 3.882303 0.000000 10 C 3.016695 2.960040 3.526563 1.073938 0.000000 11 H 2.960034 3.263138 3.256549 1.822223 1.072419 12 C 3.161663 2.967815 3.984153 2.093717 1.316385 13 H 3.745228 3.253574 4.619039 2.420641 2.073753 14 C 3.303274 3.424762 4.216360 3.476255 2.490646 15 H 3.670911 4.043474 4.411015 3.746881 2.687375 16 H 4.257595 4.250865 5.226420 4.215284 3.326539 11 12 13 14 15 11 H 0.000000 12 C 2.090817 0.000000 13 H 3.040665 1.076155 0.000000 14 C 2.739329 1.507433 2.207121 0.000000 15 H 2.544410 2.141776 3.042654 1.083894 0.000000 16 H 3.706556 2.143332 2.426298 1.084541 1.752689 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): 4.6935880 3.2747093 2.1925714 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 226.2219154087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684122577 A.U. after 10 cycles Convg = 0.5587D-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. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.77D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509732 -0.001212154 -0.001130350 2 1 -0.000173037 -0.000259843 -0.000072884 3 1 -0.000059653 -0.000045304 -0.000300936 4 6 0.002004252 0.000450091 -0.000254383 5 1 0.000095300 0.000195493 -0.000016908 6 6 0.006946877 0.000689941 -0.000173880 7 1 0.000667152 -0.000095098 -0.000017591 8 1 0.000823244 0.000276921 -0.000026857 9 1 -0.000823242 0.000276909 0.000026855 10 6 -0.006946919 0.000689921 0.000173903 11 1 -0.000667168 -0.000095093 0.000017601 12 6 -0.002004205 0.000450061 0.000254327 13 1 -0.000095280 0.000195487 0.000016895 14 6 0.000509724 -0.001212174 0.001130378 15 1 0.000173036 -0.000259852 0.000072885 16 1 0.000059652 -0.000045306 0.000300944 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946919 RMS 0.001548021 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.96938 # 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 0.744704 1.193332 -0.241315 2 1 0 0.760390 1.200405 -1.325127 3 1 0 1.222717 2.103806 0.103683 4 6 0 1.474290 -0.015834 0.286707 5 1 0 1.933256 0.089214 1.254467 6 6 0 1.500050 -1.179973 -0.327167 7 1 0 1.039118 -1.324244 -1.284906 8 1 0 1.978185 -2.039574 0.103768 9 1 0 -1.978171 -2.039586 -0.103768 10 6 0 -1.500041 -1.179982 0.327166 11 1 0 -1.039104 -1.324251 1.284903 12 6 0 -1.474292 -0.015842 -0.286706 13 1 0 -1.933263 0.089204 -1.254463 14 6 0 -0.744712 1.193329 0.241314 15 1 0 -0.760397 1.200404 1.325126 16 1 0 -1.222730 2.103799 -0.103685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083948 0.000000 3 H 1.084657 1.752534 0.000000 4 C 1.507709 2.141705 2.142349 0.000000 5 H 2.206602 3.043791 2.426468 1.076217 0.000000 6 C 2.492086 2.684999 3.323514 1.316329 2.073660 7 H 2.741159 2.540307 3.703162 2.090760 3.040684 8 H 3.477390 3.744627 4.211689 2.093538 2.420303 9 H 4.229035 4.414632 5.239887 4.020887 4.655734 10 C 3.315822 3.675032 4.271606 3.194295 3.776013 11 H 3.442316 4.052693 4.273487 3.004247 3.291464 12 C 2.527471 2.747977 3.452415 3.003821 3.741341 13 H 3.068726 2.914709 3.982887 3.741344 4.609197 14 C 1.565660 2.172353 2.172254 2.527471 3.068723 15 H 2.172353 3.055590 2.498160 2.747977 2.914704 16 H 2.172254 2.498160 2.454223 3.452415 3.982885 6 7 8 9 10 6 C 0.000000 7 H 1.072631 0.000000 8 H 1.073887 1.822624 0.000000 9 H 3.589829 3.318259 3.961796 0.000000 10 C 3.070619 3.011133 3.589827 1.073887 0.000000 11 H 3.011128 3.304985 3.318252 1.822624 1.072631 12 C 3.194300 3.004256 4.020890 2.093538 1.316329 13 H 3.776021 3.291476 4.655740 2.420303 2.073660 14 C 3.315824 3.442321 4.229036 3.477390 2.492087 15 H 3.675036 4.052699 4.414635 3.744629 2.685001 16 H 4.271608 4.273490 5.239889 4.211690 3.323515 11 12 13 14 15 11 H 0.000000 12 C 2.090760 0.000000 13 H 3.040684 1.076217 0.000000 14 C 2.741159 1.507709 2.206602 0.000000 15 H 2.540311 2.141705 3.043790 1.083948 0.000000 16 H 3.703164 2.142349 2.426467 1.084657 1.752534 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): 4.7154920 3.2133132 2.1706519 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 225.7501367602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685153237 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. 23 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= 9.93D-15 1.70D-08. Inverted reduced A of dimension 314 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 -0.000473198 -0.001115393 -0.001132406 2 1 -0.000169308 -0.000248677 -0.000063318 3 1 -0.000057282 -0.000049552 -0.000296869 4 6 0.001708449 0.000403099 -0.000268694 5 1 0.000053134 0.000171448 -0.000012662 6 6 0.006059924 0.000668050 -0.000078427 7 1 0.000612233 -0.000076928 -0.000014817 8 1 0.000697219 0.000247996 0.000000110 9 1 -0.000697219 0.000247987 -0.000000111 10 6 -0.006059962 0.000668026 0.000078444 11 1 -0.000612246 -0.000076926 0.000014824 12 6 -0.001708412 0.000403070 0.000268654 13 1 -0.000053119 0.000171444 0.000012654 14 6 0.000473197 -0.001115410 0.001132426 15 1 0.000169308 -0.000248683 0.000063319 16 1 0.000057281 -0.000049553 0.000296875 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059962 RMS 0.001357517 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.28367 # 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 0.742397 1.188117 -0.246642 2 1 0 0.750795 1.186653 -1.330608 3 1 0 1.220454 2.102704 0.087595 4 6 0 1.481739 -0.013452 0.285689 5 1 0 1.935794 0.098646 1.255047 6 6 0 1.527280 -1.177189 -0.327688 7 1 0 1.071575 -1.328510 -1.287063 8 1 0 2.016629 -2.029291 0.105432 9 1 0 -2.016616 -2.029303 -0.105431 10 6 0 -1.527271 -1.177199 0.327688 11 1 0 -1.071561 -1.328517 1.287061 12 6 0 -1.481741 -0.013460 -0.285688 13 1 0 -1.935800 0.098636 -1.255043 14 6 0 -0.742405 1.188114 0.246641 15 1 0 -0.750802 1.186651 1.330608 16 1 0 -1.220467 2.102697 -0.087596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084000 0.000000 3 H 1.084768 1.752435 0.000000 4 C 1.507903 2.141716 2.141408 0.000000 5 H 2.205949 3.045257 2.427118 1.076283 0.000000 6 C 2.493448 2.682635 3.320286 1.316279 2.073569 7 H 2.743036 2.535910 3.699334 2.090732 3.040718 8 H 3.478410 3.742572 4.208039 2.093372 2.419972 9 H 4.240741 4.416106 5.252558 4.056491 4.690481 10 C 3.328058 3.677951 4.285487 3.226486 3.805337 11 H 3.460656 4.061927 4.297130 3.041625 3.328964 12 C 2.528261 2.741595 3.452441 3.018059 3.750463 13 H 3.062121 2.899531 3.972519 3.750466 4.614086 14 C 1.564598 2.171950 2.171310 2.528261 3.062118 15 H 2.171949 3.055628 2.504014 2.741595 2.899528 16 H 2.171310 2.504014 2.447200 3.452441 3.972517 6 7 8 9 10 6 C 0.000000 7 H 1.072830 0.000000 8 H 1.073840 1.822982 0.000000 9 H 3.651670 3.379984 4.038754 0.000000 10 C 3.124068 3.063383 3.651669 1.073840 0.000000 11 H 3.063379 3.349500 3.379978 1.822982 1.072830 12 C 3.226489 3.041633 4.056494 2.093372 1.316279 13 H 3.805344 3.328976 4.690487 2.419972 2.073569 14 C 3.328060 3.460660 4.240743 3.478410 2.493448 15 H 3.677954 4.061932 4.416109 3.742573 2.682636 16 H 4.285489 4.297134 5.252559 4.208040 3.320287 11 12 13 14 15 11 H 0.000000 12 C 2.090732 0.000000 13 H 3.040718 1.076283 0.000000 14 C 2.743036 1.507903 2.205949 0.000000 15 H 2.535912 2.141716 3.045256 1.084000 0.000000 16 H 3.699336 2.141408 2.427116 1.084768 1.752435 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): 4.7386443 3.1542281 2.1495242 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 225.3017229362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686059000 A.U. after 9 cycles Convg = 0.8034D-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. 22 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= 9.74D-15 1.63D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438783 -0.001016146 -0.001101611 2 1 -0.000161570 -0.000234064 -0.000050641 3 1 -0.000055891 -0.000054439 -0.000286251 4 6 0.001440697 0.000348909 -0.000275251 5 1 0.000019114 0.000147663 -0.000011520 6 6 0.005279254 0.000645413 -0.000015647 7 1 0.000559557 -0.000059849 -0.000010330 8 1 0.000590706 0.000222555 0.000017994 9 1 -0.000590707 0.000222548 -0.000017995 10 6 -0.005279289 0.000645387 0.000015661 11 1 -0.000559568 -0.000059848 0.000010335 12 6 -0.001440666 0.000348882 0.000275221 13 1 -0.000019103 0.000147659 0.000011514 14 6 0.000438787 -0.001016160 0.001101625 15 1 0.000161570 -0.000234068 0.000050641 16 1 0.000055891 -0.000054441 0.000286255 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279289 RMS 0.001188637 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 = 6.59796 # 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 0.739959 1.182694 -0.252435 2 1 0 0.740445 1.172050 -1.336429 3 1 0 1.218156 2.101458 0.070285 4 6 0 1.488849 -0.011026 0.284532 5 1 0 1.936826 0.107986 1.255967 6 6 0 1.554318 -1.174196 -0.328008 7 1 0 1.105128 -1.332467 -1.289540 8 1 0 2.053889 -2.018785 0.108044 9 1 0 -2.053876 -2.018797 -0.108044 10 6 0 -1.554309 -1.174206 0.328008 11 1 0 -1.105115 -1.332474 1.289538 12 6 0 -1.488850 -0.011034 -0.284531 13 1 0 -1.936832 0.107976 -1.255964 14 6 0 -0.739967 1.182691 0.252434 15 1 0 -0.740452 1.172048 1.336429 16 1 0 -1.218168 2.101451 -0.070286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084047 0.000000 3 H 1.084871 1.752384 0.000000 4 C 1.508024 2.141796 2.140505 0.000000 5 H 2.205167 3.046978 2.428221 1.076352 0.000000 6 C 2.494760 2.680331 3.316859 1.316229 2.073471 7 H 2.744990 2.531363 3.695096 2.090730 3.040762 8 H 3.479343 3.740731 4.204316 2.093207 2.419626 9 H 4.251577 4.415729 5.264456 4.090985 4.723286 10 C 3.339994 3.679832 4.299181 3.258173 3.833164 11 H 3.479662 4.071171 4.321580 3.079758 3.365926 12 C 2.528559 2.734216 3.452013 3.031588 3.757999 13 H 3.054063 2.882107 3.960663 3.758002 4.616820 14 C 1.563673 2.171686 2.170612 2.528559 3.054061 15 H 2.171686 3.055687 2.510591 2.734216 2.882103 16 H 2.170612 2.510591 2.440376 3.452013 3.960661 6 7 8 9 10 6 C 0.000000 7 H 1.073017 0.000000 8 H 1.073798 1.823299 0.000000 9 H 3.712250 3.441844 4.113445 0.000000 10 C 3.177093 3.116747 3.712249 1.073798 0.000000 11 H 3.116743 3.396589 3.441839 1.823299 1.073017 12 C 3.258176 3.079765 4.090988 2.093207 1.316229 13 H 3.833171 3.365936 4.723292 2.419625 2.073471 14 C 3.339996 3.479666 4.251579 3.479343 2.494760 15 H 3.679835 4.071176 4.415732 3.740732 2.680332 16 H 4.299182 4.321583 5.264457 4.204317 3.316860 11 12 13 14 15 11 H 0.000000 12 C 2.090730 0.000000 13 H 3.040762 1.076352 0.000000 14 C 2.744990 1.508024 2.205167 0.000000 15 H 2.531365 2.141796 3.046978 1.084047 0.000000 16 H 3.695098 2.140505 2.428220 1.084871 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): 4.7630301 3.0973656 2.1291621 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 224.8760801946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686853692 A.U. after 9 cycles Convg = 0.6169D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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= 9.55D-15 1.55D-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 -0.000402279 -0.000917275 -0.001039079 2 1 -0.000149811 -0.000216112 -0.000036063 3 1 -0.000055120 -0.000059205 -0.000268990 4 6 0.001207951 0.000289140 -0.000274130 5 1 -0.000006453 0.000124287 -0.000012853 6 6 0.004590979 0.000622640 0.000019385 7 1 0.000508596 -0.000043650 -0.000004732 8 1 0.000500535 0.000200212 0.000027830 9 1 -0.000500537 0.000200206 -0.000027831 10 6 -0.004591010 0.000622616 -0.000019375 11 1 -0.000508605 -0.000043650 0.000004734 12 6 -0.001207926 0.000289116 0.000274109 13 1 0.000006463 0.000124284 0.000012849 14 6 0.000402286 -0.000917287 0.001039089 15 1 0.000149812 -0.000216116 0.000036063 16 1 0.000055120 -0.000059206 0.000268993 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591010 RMS 0.001038490 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91227 # 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 0.737413 1.177087 -0.258553 2 1 0 0.729566 1.156797 -1.342423 3 1 0 1.215788 2.100018 0.052108 4 6 0 1.495624 -0.008608 0.283256 5 1 0 1.936495 0.117089 1.257175 6 6 0 1.581201 -1.170972 -0.328223 7 1 0 1.139667 -1.336011 -1.292350 8 1 0 2.090154 -2.008053 0.111349 9 1 0 -2.090141 -2.008066 -0.111349 10 6 0 -1.581192 -1.170982 0.328223 11 1 0 -1.139654 -1.336018 1.292349 12 6 0 -1.495626 -0.008616 -0.283255 13 1 0 -1.936501 0.117079 -1.257173 14 6 0 -0.737421 1.177083 0.258552 15 1 0 -0.729573 1.156795 1.342422 16 1 0 -1.215800 2.100012 -0.052109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084088 0.000000 3 H 1.084967 1.752367 0.000000 4 C 1.508082 2.141926 2.139636 0.000000 5 H 2.204274 3.048865 2.429735 1.076423 0.000000 6 C 2.496039 2.678133 3.313240 1.316176 2.073361 7 H 2.747036 2.526813 3.690482 2.090751 3.040808 8 H 3.480209 3.739109 4.200509 2.093036 2.419248 9 H 4.261682 4.413915 5.275627 4.124471 4.754255 10 C 3.351665 3.680925 4.312630 3.289367 3.859560 11 H 3.499196 4.080457 4.346568 3.118490 3.402272 12 C 2.528431 2.726078 3.451169 3.044423 3.764065 13 H 3.044779 2.862899 3.947554 3.764067 4.617580 14 C 1.562861 2.171539 2.170127 2.528431 3.044777 15 H 2.171539 3.055729 2.517739 2.726078 2.862897 16 H 2.170127 2.517739 2.433820 3.451169 3.947553 6 7 8 9 10 6 C 0.000000 7 H 1.073188 0.000000 8 H 1.073761 1.823579 0.000000 9 H 3.771804 3.504010 4.186223 0.000000 10 C 3.229806 3.171209 3.771804 1.073761 0.000000 11 H 3.171205 3.446153 3.504005 1.823579 1.073187 12 C 3.289370 3.118496 4.124473 2.093036 1.316176 13 H 3.859566 3.402281 4.754260 2.419248 2.073361 14 C 3.351668 3.499200 4.261683 3.480209 2.496039 15 H 3.680928 4.080462 4.413918 3.739109 2.678134 16 H 4.312631 4.346570 5.275628 4.200510 3.313240 11 12 13 14 15 11 H 0.000000 12 C 2.090751 0.000000 13 H 3.040808 1.076423 0.000000 14 C 2.747036 1.508082 2.204274 0.000000 15 H 2.526815 2.141926 3.048865 1.084088 0.000000 16 H 3.690483 2.139636 2.429735 1.084967 1.752367 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): 4.7886847 3.0425084 2.1094808 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 224.4711536976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687548839 A.U. after 9 cycles Convg = 0.5268D-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. 21 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= 9.39D-15 1.47D-08. Inverted reduced A of dimension 312 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 -0.000361528 -0.000820575 -0.000948397 2 1 -0.000134448 -0.000195251 -0.000021084 3 1 -0.000054380 -0.000063045 -0.000245590 4 6 0.001011414 0.000225348 -0.000265587 5 1 -0.000023990 0.000101462 -0.000015758 6 6 0.003981961 0.000599925 0.000031404 7 1 0.000458942 -0.000028244 0.000001208 8 1 0.000423940 0.000180413 0.000030899 9 1 -0.000423942 0.000180409 -0.000030899 10 6 -0.003981989 0.000599902 -0.000031396 11 1 -0.000458950 -0.000028244 -0.000001207 12 6 -0.001011393 0.000225325 0.000265571 13 1 0.000023998 0.000101459 0.000015756 14 6 0.000361536 -0.000820585 0.000948404 15 1 0.000134450 -0.000195253 0.000021083 16 1 0.000054380 -0.000063047 0.000245593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981989 RMS 0.000904259 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22658 # 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 0.734803 1.171315 -0.264826 2 1 0 0.718441 1.141134 -1.348406 3 1 0 1.213316 2.098338 0.033500 4 6 0 1.502104 -0.006262 0.281894 5 1 0 1.935000 0.125786 1.258625 6 6 0 1.607984 -1.167489 -0.328448 7 1 0 1.175086 -1.339008 -1.295529 8 1 0 2.125639 -1.997092 0.115039 9 1 0 -2.125626 -1.997105 -0.115039 10 6 0 -1.607975 -1.167499 0.328448 11 1 0 -1.175074 -1.339015 1.295528 12 6 0 -1.502105 -0.006271 -0.281894 13 1 0 -1.935004 0.125776 -1.258623 14 6 0 -0.734810 1.171311 0.264826 15 1 0 -0.718448 1.141132 1.348405 16 1 0 -1.213329 2.098331 -0.033501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084123 0.000000 3 H 1.085055 1.752371 0.000000 4 C 1.508092 2.142084 2.138794 0.000000 5 H 2.203294 3.050828 2.431608 1.076493 0.000000 6 C 2.497298 2.676068 3.309440 1.316121 2.073234 7 H 2.749167 2.522385 3.685529 2.090793 3.040854 8 H 3.481024 3.737692 4.196609 2.092855 2.418831 9 H 4.271226 4.411174 5.286138 4.157094 4.783544 10 C 3.363128 3.681553 4.325779 3.320125 3.884647 11 H 3.519104 4.089856 4.371786 3.157683 3.437959 12 C 2.527994 2.717501 3.449980 3.056653 3.768862 13 H 3.034576 2.842497 3.933511 3.768865 4.616651 14 C 1.562144 2.171489 2.169813 2.527994 3.034575 15 H 2.171489 3.055722 2.525259 2.717501 2.842494 16 H 2.169813 2.525259 2.427570 3.449980 3.933509 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.073727 1.823823 0.000000 9 H 3.830619 3.566700 4.257486 0.000000 10 C 3.282362 3.226786 3.830619 1.073727 0.000000 11 H 3.226783 3.498118 3.566696 1.823823 1.073343 12 C 3.320127 3.157689 4.157097 2.092855 1.316121 13 H 3.884652 3.437967 4.783549 2.418831 2.073234 14 C 3.363130 3.519107 4.271228 3.481024 2.497298 15 H 3.681556 4.089860 4.411176 3.737693 2.676068 16 H 4.325781 4.371789 5.286139 4.196610 3.309440 11 12 13 14 15 11 H 0.000000 12 C 2.090793 0.000000 13 H 3.040854 1.076493 0.000000 14 C 2.749167 1.508092 2.203294 0.000000 15 H 2.522386 2.142084 3.050828 1.084123 0.000000 16 H 3.685530 2.138794 2.431607 1.085055 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): 4.8156804 2.9893607 2.0903566 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 224.0838324948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688153849 A.U. after 9 cycles Convg = 0.5079D-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. 21 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= 9.26D-15 1.48D-08. Inverted reduced A of dimension 312 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 -0.000316050 -0.000727157 -0.000835577 2 1 -0.000116319 -0.000172193 -0.000007259 3 1 -0.000053019 -0.000065183 -0.000217140 4 6 0.000848006 0.000159059 -0.000250216 5 1 -0.000034663 0.000079307 -0.000019207 6 6 0.003440349 0.000577301 0.000025060 7 1 0.000410579 -0.000013582 0.000006669 8 1 0.000358436 0.000162477 0.000028731 9 1 -0.000358438 0.000162473 -0.000028731 10 6 -0.003440372 0.000577281 -0.000025054 11 1 -0.000410586 -0.000013583 -0.000006669 12 6 -0.000847990 0.000159038 0.000250205 13 1 0.000034668 0.000079305 0.000019206 14 6 0.000316058 -0.000727166 0.000835583 15 1 0.000116320 -0.000172194 0.000007258 16 1 0.000053019 -0.000065185 0.000217142 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440372 RMS 0.000783519 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.54091 # 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 0.732185 1.165398 -0.271068 2 1 0 0.707392 1.125325 -1.354194 3 1 0 1.210722 2.096375 0.014950 4 6 0 1.508341 -0.004061 0.280491 5 1 0 1.932533 0.133875 1.260298 6 6 0 1.634741 -1.163709 -0.328824 7 1 0 1.211318 -1.341283 -1.299155 8 1 0 2.160558 -1.985904 0.118767 9 1 0 -2.160545 -1.985917 -0.118766 10 6 0 -1.634733 -1.163719 0.328824 11 1 0 -1.211305 -1.341291 1.299154 12 6 0 -1.508342 -0.004069 -0.280490 13 1 0 -1.932537 0.133864 -1.260296 14 6 0 -0.732193 1.165395 0.271067 15 1 0 -0.707399 1.125322 1.354194 16 1 0 -1.210735 2.096368 -0.014951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084151 0.000000 3 H 1.085136 1.752380 0.000000 4 C 1.508068 2.142248 2.137970 0.000000 5 H 2.202261 3.052788 2.433784 1.076563 0.000000 6 C 2.498536 2.674142 3.305467 1.316064 2.073092 7 H 2.751360 2.518159 3.680267 2.090853 3.040895 8 H 3.481799 3.736449 4.192608 2.092664 2.418378 9 H 4.280405 4.408080 5.296076 4.189019 4.811301 10 C 3.374456 3.682095 4.338587 3.350531 3.908552 11 H 3.539243 4.099494 4.396924 3.197239 3.472945 12 C 2.527391 2.708847 3.448544 3.068399 3.772622 13 H 3.023802 2.821531 3.918900 3.772624 4.614343 14 C 1.561509 2.171517 2.169617 2.527391 3.023801 15 H 2.171517 3.055651 2.532925 2.708847 2.821529 16 H 2.169617 2.532925 2.421641 3.448544 3.918899 6 7 8 9 10 6 C 0.000000 7 H 1.073482 0.000000 8 H 1.073697 1.824033 0.000000 9 H 3.889003 3.630196 4.327626 0.000000 10 C 3.334961 3.283572 3.889003 1.073697 0.000000 11 H 3.283570 3.552508 3.630193 1.824033 1.073482 12 C 3.350533 3.197244 4.189021 2.092664 1.316064 13 H 3.908557 3.472952 4.811305 2.418378 2.073092 14 C 3.374458 3.539246 4.280407 3.481799 2.498536 15 H 3.682097 4.099497 4.408082 3.736450 2.674143 16 H 4.338588 4.396926 5.296077 4.192609 3.305468 11 12 13 14 15 11 H 0.000000 12 C 2.090853 0.000000 13 H 3.040895 1.076563 0.000000 14 C 2.751360 1.508068 2.202261 0.000000 15 H 2.518160 2.142248 3.052787 1.084151 0.000000 16 H 3.680268 2.137971 2.433784 1.085136 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): 4.8441153 2.9375906 2.0716467 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 223.7103862922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688676715 A.U. after 9 cycles Convg = 0.5298D-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. 22 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= 9.17D-15 1.51D-08. Inverted reduced A of dimension 313 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 -0.000266853 -0.000637632 -0.000708400 2 1 -0.000096565 -0.000147872 0.000004096 3 1 -0.000050469 -0.000065064 -0.000185227 4 6 0.000711769 0.000091592 -0.000229080 5 1 -0.000040185 0.000057896 -0.000022383 6 6 0.002955882 0.000554972 0.000005049 7 1 0.000363876 0.000000403 0.000011091 8 1 0.000301901 0.000145731 0.000022985 9 1 -0.000301903 0.000145728 -0.000022985 10 6 -0.002955902 0.000554955 -0.000005044 11 1 -0.000363882 0.000000402 -0.000011091 12 6 -0.000711755 0.000091574 0.000229071 13 1 0.000040190 0.000057894 0.000022382 14 6 0.000266860 -0.000637639 0.000708405 15 1 0.000096566 -0.000147873 -0.000004096 16 1 0.000050470 -0.000065066 0.000185229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955902 RMS 0.000674401 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.85520 # 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 0.729631 1.159360 -0.277079 2 1 0 0.696764 1.109654 -1.359614 3 1 0 1.208008 2.094096 -0.003021 4 6 0 1.514377 -0.002090 0.279103 5 1 0 1.929222 0.141102 1.262227 6 6 0 1.661549 -1.159586 -0.329512 7 1 0 1.248347 -1.342609 -1.303370 8 1 0 2.195085 -1.974508 0.122161 9 1 0 -2.195072 -1.974521 -0.122160 10 6 0 -1.661541 -1.159597 0.329512 11 1 0 -1.248335 -1.342617 1.303369 12 6 0 -1.514378 -0.002099 -0.279103 13 1 0 -1.929226 0.141091 -1.262226 14 6 0 -0.729639 1.159357 0.277079 15 1 0 -0.696772 1.109651 1.359614 16 1 0 -1.208020 2.094089 0.003020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084174 0.000000 3 H 1.085210 1.752381 0.000000 4 C 1.508023 2.142396 2.137160 0.000000 5 H 2.201212 3.054684 2.436224 1.076630 0.000000 6 C 2.499747 2.672335 3.301324 1.316005 2.072938 7 H 2.753577 2.514160 3.674707 2.090929 3.040934 8 H 3.482539 3.735328 4.188499 2.092468 2.417899 9 H 4.289417 4.405241 5.305543 4.220368 4.837580 10 C 3.385738 3.682968 4.351023 3.380654 3.931329 11 H 3.559503 4.109565 4.421682 3.237084 3.507133 12 C 2.526771 2.700491 3.446975 3.079765 3.775524 13 H 3.012790 2.800611 3.904108 3.775526 4.610909 14 C 1.560948 2.171603 2.169485 2.526771 3.012789 15 H 2.171603 3.055511 2.540490 2.700491 2.800609 16 H 2.169485 2.540490 2.416036 3.446975 3.904107 6 7 8 9 10 6 C 0.000000 7 H 1.073607 0.000000 8 H 1.073669 1.824211 0.000000 9 H 3.947232 3.694821 4.396950 0.000000 10 C 3.387808 3.341743 3.947232 1.073669 0.000000 11 H 3.341741 3.609503 3.694818 1.824211 1.073607 12 C 3.380656 3.237088 4.220370 2.092468 1.316005 13 H 3.931333 3.507139 4.837584 2.417899 2.072938 14 C 3.385739 3.559505 4.289418 3.482539 2.499747 15 H 3.682970 4.109568 4.405242 3.735328 2.672335 16 H 4.351024 4.421684 5.305544 4.188499 3.301325 11 12 13 14 15 11 H 0.000000 12 C 2.090929 0.000000 13 H 3.040934 1.076630 0.000000 14 C 2.753577 1.508023 2.201212 0.000000 15 H 2.514161 2.142396 3.054684 1.084174 0.000000 16 H 3.674708 2.137160 2.436224 1.085210 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): 4.8740868 2.8868991 2.0532223 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 223.3472135972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689124541 A.U. after 9 cycles Convg = 0.6689D-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 4.24D-06. 22 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= 9.11D-15 1.53D-08. Inverted reduced A of dimension 313 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 -0.000216010 -0.000552347 -0.000575518 2 1 -0.000076489 -0.000123309 0.000012061 3 1 -0.000046355 -0.000062404 -0.000151728 4 6 0.000595669 0.000024069 -0.000203716 5 1 -0.000042538 0.000037235 -0.000024922 6 6 0.002520409 0.000533419 -0.000023913 7 1 0.000319532 0.000013807 0.000014350 8 1 0.000252681 0.000129551 0.000015337 9 1 -0.000252683 0.000129549 -0.000015337 10 6 -0.002520426 0.000533406 0.000023917 11 1 -0.000319537 0.000013806 -0.000014351 12 6 -0.000595658 0.000024053 0.000203710 13 1 0.000042542 0.000037233 0.000024923 14 6 0.000216017 -0.000552353 0.000575522 15 1 0.000076490 -0.000123310 -0.000012062 16 1 0.000046355 -0.000062405 0.000151729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520426 RMS 0.000575721 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.16952 # 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 0.727218 1.153234 -0.282665 2 1 0 0.686909 1.094420 -1.364509 3 1 0 1.205211 2.091477 -0.019879 4 6 0 1.520216 -0.000456 0.277803 5 1 0 1.925058 0.147138 1.264511 6 6 0 1.688478 -1.155066 -0.330705 7 1 0 1.286247 -1.342686 -1.308399 8 1 0 2.229325 -1.962947 0.124838 9 1 0 -2.229312 -1.962961 -0.124837 10 6 0 -1.688470 -1.155076 0.330705 11 1 0 -1.286235 -1.342694 1.308398 12 6 0 -1.520217 -0.000465 -0.277803 13 1 0 -1.925061 0.147127 -1.264510 14 6 0 -0.727226 1.153230 0.282665 15 1 0 -0.686917 1.094417 1.364509 16 1 0 -1.205224 2.091470 0.019878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084192 0.000000 3 H 1.085280 1.752367 0.000000 4 C 1.507968 2.142509 2.136357 0.000000 5 H 2.200182 3.056486 2.438912 1.076696 0.000000 6 C 2.500915 2.670596 3.296998 1.315948 2.072780 7 H 2.755768 2.510347 3.668831 2.091019 3.040973 8 H 3.483241 3.734260 4.184269 2.092273 2.417415 9 H 4.298448 4.403262 5.314643 4.251178 4.862263 10 C 3.397068 3.684619 4.363073 3.410515 3.952890 11 H 3.579823 4.120347 4.445802 3.277179 3.540329 12 C 2.526264 2.692789 3.445388 3.090782 3.777623 13 H 3.001809 2.780244 3.889500 3.777625 4.606448 14 C 1.560450 2.171732 2.169367 2.526264 3.001808 15 H 2.171732 3.055313 2.547706 2.692789 2.780242 16 H 2.169367 2.547706 2.410763 3.445388 3.889499 6 7 8 9 10 6 C 0.000000 7 H 1.073721 0.000000 8 H 1.073642 1.824360 0.000000 9 H 4.005516 3.760946 4.465623 0.000000 10 C 3.441111 3.401587 4.005516 1.073642 0.000000 11 H 3.401585 3.669508 3.760943 1.824360 1.073721 12 C 3.410517 3.277182 4.251179 2.092273 1.315948 13 H 3.952894 3.540334 4.862266 2.417415 2.072780 14 C 3.397069 3.579825 4.298449 3.483241 2.500915 15 H 3.684620 4.120350 4.403263 3.734260 2.670596 16 H 4.363074 4.445804 5.314644 4.184269 3.296999 11 12 13 14 15 11 H 0.000000 12 C 2.091019 0.000000 13 H 3.040973 1.076696 0.000000 14 C 2.755768 1.507968 2.200182 0.000000 15 H 2.510347 2.142509 3.056485 1.084192 0.000000 16 H 3.668832 2.136357 2.438911 1.085280 1.752367 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): 4.9056730 2.8370619 2.0349918 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 222.9914046932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689504257 A.U. after 9 cycles Convg = 0.7962D-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. 21 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= 9.22D-15 1.57D-08. Inverted reduced A of dimension 312 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 -0.000166199 -0.000471562 -0.000445254 2 1 -0.000057355 -0.000099456 0.000016255 3 1 -0.000040574 -0.000057222 -0.000118524 4 6 0.000493374 -0.000042945 -0.000176271 5 1 -0.000043635 0.000017249 -0.000027147 6 6 0.002127952 0.000513613 -0.000057160 7 1 0.000278478 0.000026836 0.000017071 8 1 0.000209590 0.000113505 0.000007312 9 1 -0.000209592 0.000113503 -0.000007312 10 6 -0.002127966 0.000513602 0.000057163 11 1 -0.000278482 0.000026835 -0.000017072 12 6 -0.000493365 -0.000042960 0.000176266 13 1 0.000043638 0.000017247 0.000027148 14 6 0.000166205 -0.000471567 0.000445257 15 1 0.000057356 -0.000099456 -0.000016255 16 1 0.000040575 -0.000057223 0.000118525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127966 RMS 0.000486939 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 8.48377 # 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 0.725030 1.147071 -0.287627 2 1 0 0.678185 1.079960 -1.368740 3 1 0 1.202414 2.088505 -0.035065 4 6 0 1.525793 0.000711 0.276674 5 1 0 1.919848 0.151553 1.267319 6 6 0 1.715555 -1.150085 -0.332618 7 1 0 1.325155 -1.341131 -1.314551 8 1 0 2.263253 -1.951313 0.126412 9 1 0 -2.263240 -1.951327 -0.126412 10 6 0 -1.715547 -1.150095 0.332618 11 1 0 -1.325144 -1.341139 1.314550 12 6 0 -1.525793 0.000702 -0.276674 13 1 0 -1.919851 0.151541 -1.267318 14 6 0 -0.725037 1.147067 0.287627 15 1 0 -0.678192 1.079957 1.368740 16 1 0 -1.202427 2.088498 0.035064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084207 0.000000 3 H 1.085348 1.752332 0.000000 4 C 1.507912 2.142570 2.135565 0.000000 5 H 2.199206 3.058182 2.441864 1.076760 0.000000 6 C 2.502017 2.668855 3.292463 1.315894 2.072630 7 H 2.757874 2.506629 3.662587 2.091122 3.041022 8 H 3.483898 3.733167 4.179902 2.092086 2.416948 9 H 4.307647 4.402733 5.323471 4.281320 4.884958 10 C 3.408532 3.687508 4.374725 3.440024 3.972915 11 H 3.600191 4.132202 4.469057 3.317467 3.572161 12 C 2.525963 2.686062 3.443895 3.101350 3.778772 13 H 2.991032 2.760804 3.875412 3.778773 4.600835 14 C 1.560004 2.171885 2.169217 2.525963 2.991031 15 H 2.171885 3.055086 2.554313 2.686062 2.760803 16 H 2.169217 2.554313 2.405863 3.443895 3.875411 6 7 8 9 10 6 C 0.000000 7 H 1.073826 0.000000 8 H 1.073615 1.824480 0.000000 9 H 4.063905 3.828916 4.533549 0.000000 10 C 3.494996 3.463456 4.063904 1.073615 0.000000 11 H 3.463454 3.733129 3.828913 1.824479 1.073826 12 C 3.440026 3.317470 4.281322 2.092086 1.315894 13 H 3.972917 3.572165 4.884961 2.416948 2.072630 14 C 3.408533 3.600193 4.307648 3.483898 2.502017 15 H 3.687509 4.132204 4.402734 3.733168 2.668855 16 H 4.374726 4.469058 5.323472 4.179902 3.292463 11 12 13 14 15 11 H 0.000000 12 C 2.091122 0.000000 13 H 3.041022 1.076760 0.000000 14 C 2.757874 1.507912 2.199206 0.000000 15 H 2.506629 2.142570 3.058182 1.084207 0.000000 16 H 3.662588 2.135565 2.441864 1.085348 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): 4.9388742 2.7880185 2.0169409 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 222.6416615297 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689822748 A.U. after 9 cycles Convg = 0.9672D-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. 21 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= 9.24D-15 1.58D-08. Inverted reduced A of dimension 312 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 -0.000120128 -0.000395716 -0.000324657 2 1 -0.000040232 -0.000077113 0.000016728 3 1 -0.000033275 -0.000049731 -0.000087260 4 6 0.000400842 -0.000109047 -0.000149096 5 1 -0.000045007 -0.000002222 -0.000030173 6 6 0.001775055 0.000496835 -0.000090392 7 1 0.000241694 0.000039763 0.000020630 8 1 0.000172059 0.000097245 0.000000179 9 1 -0.000172060 0.000097244 -0.000000180 10 6 -0.001775066 0.000496827 0.000090393 11 1 -0.000241698 0.000039763 -0.000020632 12 6 -0.000400834 -0.000109059 0.000149093 13 1 0.000045010 -0.000002223 0.000030174 14 6 0.000120133 -0.000395720 0.000324660 15 1 0.000040233 -0.000077114 -0.000016728 16 1 0.000033275 -0.000049732 0.000087260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775066 RMS 0.000408174 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79802 # 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 0.723149 1.140954 -0.291771 2 1 0 0.670944 1.066655 -1.372183 3 1 0 1.199743 2.085179 -0.048001 4 6 0 1.530962 0.001248 0.275806 5 1 0 1.913192 0.153800 1.270884 6 6 0 1.742761 -1.144575 -0.335489 7 1 0 1.365287 -1.337470 -1.322214 8 1 0 2.296707 -1.939743 0.126507 9 1 0 -2.296695 -1.939757 -0.126506 10 6 0 -1.742754 -1.144585 0.335489 11 1 0 -1.365277 -1.337479 1.322214 12 6 0 -1.530963 0.001239 -0.275806 13 1 0 -1.913194 0.153789 -1.270883 14 6 0 -0.723157 1.140950 0.291771 15 1 0 -0.670950 1.066652 1.372183 16 1 0 -1.199756 2.085172 0.048000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084222 0.000000 3 H 1.085416 1.752279 0.000000 4 C 1.507858 2.142567 2.134790 0.000000 5 H 2.198309 3.059785 2.445136 1.076824 0.000000 6 C 2.503030 2.667033 3.287678 1.315846 2.072500 7 H 2.759844 2.502884 3.655893 2.091240 3.041092 8 H 3.484499 3.731971 4.175378 2.091913 2.416527 9 H 4.317123 4.404214 5.332106 4.310489 4.904979 10 C 3.420208 3.692109 4.385970 3.468964 3.990827 11 H 3.620649 4.145579 4.491259 3.357880 3.602069 12 C 2.525911 2.680587 3.442595 3.111216 3.778588 13 H 2.980514 2.742509 3.862136 3.778589 4.593670 14 C 1.559591 2.172045 2.169000 2.525911 2.980513 15 H 2.172045 3.054870 2.560042 2.680587 2.742508 16 H 2.169000 2.560042 2.401419 3.442595 3.862135 6 7 8 9 10 6 C 0.000000 7 H 1.073928 0.000000 8 H 1.073587 1.824573 0.000000 9 H 4.122280 3.899048 4.600364 0.000000 10 C 3.549511 3.527762 4.122280 1.073587 0.000000 11 H 3.527761 3.801182 3.899047 1.824573 1.073928 12 C 3.468966 3.357883 4.310490 2.091913 1.315846 13 H 3.990830 3.602073 4.904981 2.416527 2.072500 14 C 3.420209 3.620651 4.317124 3.484499 2.503030 15 H 3.692110 4.145581 4.404215 3.731971 2.667033 16 H 4.385971 4.491260 5.332106 4.175378 3.287679 11 12 13 14 15 11 H 0.000000 12 C 2.091240 0.000000 13 H 3.041092 1.076824 0.000000 14 C 2.759844 1.507858 2.198309 0.000000 15 H 2.502884 2.142567 3.059785 1.084222 0.000000 16 H 3.655893 2.134790 2.445135 1.085416 1.752279 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): 4.9735955 2.7398699 1.9991346 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 222.2984037916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690087469 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. 21 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= 9.28D-15 1.58D-08. Inverted reduced A of dimension 312 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 -0.000079993 -0.000325445 -0.000218732 2 1 -0.000025817 -0.000056880 0.000014131 3 1 -0.000024929 -0.000040456 -0.000059196 4 6 0.000317232 -0.000174429 -0.000124658 5 1 -0.000047688 -0.000021458 -0.000036164 6 6 0.001460092 0.000484942 -0.000119833 7 1 0.000210139 0.000053043 0.000027490 8 1 0.000139924 0.000080696 -0.000005263 9 1 -0.000139925 0.000080695 0.000005262 10 6 -0.001460101 0.000484936 0.000119834 11 1 -0.000210142 0.000053043 -0.000027493 12 6 -0.000317226 -0.000174440 0.000124656 13 1 0.000047691 -0.000021460 0.000036166 14 6 0.000079997 -0.000325449 0.000218734 15 1 0.000025817 -0.000056881 -0.000014131 16 1 0.000024929 -0.000040457 0.000059197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460101 RMS 0.000340093 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 9.11222 # 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 0.721662 1.135000 -0.294903 2 1 0 0.665537 1.054959 -1.374728 3 1 0 1.197370 2.081516 -0.058072 4 6 0 1.535498 0.000966 0.275288 5 1 0 1.904530 0.153232 1.275452 6 6 0 1.769978 -1.138479 -0.339554 7 1 0 1.406829 -1.331171 -1.331791 8 1 0 2.329338 -1.928444 0.124770 9 1 0 -2.329326 -1.928458 -0.124770 10 6 0 -1.769971 -1.138489 0.339554 11 1 0 -1.406819 -1.331180 1.331791 12 6 0 -1.535498 0.000956 -0.275288 13 1 0 -1.904532 0.153221 -1.275451 14 6 0 -0.721669 1.134996 0.294903 15 1 0 -0.665544 1.054956 1.374727 16 1 0 -1.197383 2.081509 0.058071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084240 0.000000 3 H 1.085487 1.752213 0.000000 4 C 1.507806 2.142495 2.134046 0.000000 5 H 2.197512 3.061317 2.448804 1.076892 0.000000 6 C 2.503930 2.665059 3.282603 1.315806 2.072406 7 H 2.761628 2.498994 3.648653 2.091375 3.041196 8 H 3.485030 3.730606 4.170679 2.091760 2.416175 9 H 4.326921 4.408217 5.340593 4.338155 4.921340 10 C 3.432131 3.698876 4.396778 3.496943 4.005796 11 H 3.641237 4.160957 4.512208 3.398241 3.629282 12 C 2.526106 2.676611 3.441582 3.119960 3.776476 13 H 2.970229 2.725481 3.849953 3.776477 4.584327 14 C 1.559191 2.172191 2.168688 2.526106 2.970228 15 H 2.172191 3.054715 2.564603 2.676611 2.725480 16 H 2.168688 2.564603 2.397568 3.441582 3.849952 6 7 8 9 10 6 C 0.000000 7 H 1.074031 0.000000 8 H 1.073557 1.824645 0.000000 9 H 4.180251 3.971462 4.665343 0.000000 10 C 3.604501 3.594799 4.180251 1.073557 0.000000 11 H 3.594798 3.874440 3.971460 1.824645 1.074031 12 C 3.496944 3.398243 4.338155 2.091760 1.315806 13 H 4.005798 3.629285 4.921342 2.416175 2.072406 14 C 3.432132 3.641238 4.326922 3.485030 2.503930 15 H 3.698876 4.160958 4.408218 3.730606 2.665060 16 H 4.396779 4.512209 5.340593 4.170679 3.282603 11 12 13 14 15 11 H 0.000000 12 C 2.091375 0.000000 13 H 3.041196 1.076892 0.000000 14 C 2.761628 1.507806 2.197512 0.000000 15 H 2.498995 2.142495 3.061317 1.084241 0.000000 16 H 3.648654 2.134046 2.448803 1.085487 1.752213 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): 5.0095713 2.6929525 1.9817429 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 221.9643399845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690306269 A.U. after 10 cycles Convg = 0.2029D-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. 21 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= 9.32D-15 1.57D-08. Inverted reduced A of dimension 312 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 -0.000047212 -0.000261682 -0.000130387 2 1 -0.000014397 -0.000039226 0.000009624 3 1 -0.000016321 -0.000030234 -0.000035215 4 6 0.000244617 -0.000238551 -0.000104731 5 1 -0.000052235 -0.000040671 -0.000048048 6 6 0.001183262 0.000479244 -0.000142867 7 1 0.000184632 0.000067110 0.000040810 8 1 0.000113251 0.000064018 -0.000008813 9 1 -0.000113252 0.000064017 0.000008812 10 6 -0.001183269 0.000479240 0.000142867 11 1 -0.000184635 0.000067111 -0.000040812 12 6 -0.000244612 -0.000238560 0.000104730 13 1 0.000052238 -0.000040672 0.000048050 14 6 0.000047215 -0.000261685 0.000130388 15 1 0.000014397 -0.000039226 -0.000009624 16 1 0.000016321 -0.000030235 0.000035216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183269 RMS 0.000283860 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 9.42634 # 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 0.720643 1.129360 -0.296850 2 1 0 0.662275 1.045365 -1.376281 3 1 0 1.195486 2.077556 -0.064689 4 6 0 1.539127 -0.000326 0.275187 5 1 0 1.893273 0.149191 1.281210 6 6 0 1.796972 -1.131767 -0.344992 7 1 0 1.449835 -1.321728 -1.343584 8 1 0 2.360645 -1.917674 0.120932 9 1 0 -2.360633 -1.917688 -0.120931 10 6 0 -1.796965 -1.131778 0.344992 11 1 0 -1.449826 -1.321737 1.343584 12 6 0 -1.539127 -0.000335 -0.275187 13 1 0 -1.893275 0.149180 -1.281209 14 6 0 -0.720650 1.129356 0.296850 15 1 0 -0.662281 1.045362 1.376281 16 1 0 -1.195499 2.077549 0.064689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084267 0.000000 3 H 1.085565 1.752143 0.000000 4 C 1.507758 2.142356 2.133354 0.000000 5 H 2.196830 3.062800 2.452945 1.076966 0.000000 6 C 2.504696 2.662894 3.277211 1.315776 2.072356 7 H 2.763188 2.494885 3.640796 2.091529 3.041345 8 H 3.485479 3.729036 4.165803 2.091628 2.415908 9 H 4.337017 4.415151 5.348937 4.363636 4.932921 10 C 3.444279 3.708180 4.407089 3.523431 4.016869 11 H 3.661944 4.178733 4.531678 3.438232 3.652920 12 C 2.526508 2.674335 3.440938 3.127069 3.771750 13 H 2.960115 2.709801 3.839141 3.771751 4.572082 14 C 1.558783 2.172303 2.168265 2.526508 2.960115 15 H 2.172303 3.054676 2.567708 2.674335 2.709800 16 H 2.168265 2.567708 2.394484 3.440938 3.839140 6 7 8 9 10 6 C 0.000000 7 H 1.074139 0.000000 8 H 1.073527 1.824701 0.000000 9 H 4.237164 4.045951 4.727469 0.000000 10 C 3.659571 3.664571 4.237163 1.073527 0.000000 11 H 3.664570 3.953341 4.045950 1.824701 1.074139 12 C 3.523432 3.438233 4.363636 2.091628 1.315776 13 H 4.016871 3.652923 4.932922 2.415908 2.072356 14 C 3.444279 3.661945 4.337017 3.485479 2.504696 15 H 3.708180 4.178734 4.415152 3.729036 2.662894 16 H 4.407089 4.531678 5.348937 4.165803 3.277211 11 12 13 14 15 11 H 0.000000 12 C 2.091529 0.000000 13 H 3.041345 1.076966 0.000000 14 C 2.763188 1.507758 2.196830 0.000000 15 H 2.494885 2.142356 3.062800 1.084267 0.000000 16 H 3.640797 2.133354 2.452945 1.085565 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): 5.0463590 2.6478008 1.9650160 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 221.6440305063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690487489 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. 21 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= 9.35D-15 1.55D-08. Inverted reduced A of dimension 312 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 -0.000022214 -0.000205305 -0.000060743 2 1 -0.000005801 -0.000024529 0.000005147 3 1 -0.000008618 -0.000020523 -0.000015949 4 6 0.000186488 -0.000299784 -0.000090110 5 1 -0.000058777 -0.000059745 -0.000068946 6 6 0.000945666 0.000479884 -0.000158260 7 1 0.000165664 0.000082101 0.000063825 8 1 0.000091888 0.000047908 -0.000011040 9 1 -0.000091889 0.000047907 0.000011040 10 6 -0.000945672 0.000479882 0.000158260 11 1 -0.000165667 0.000082101 -0.000063828 12 6 -0.000186483 -0.000299792 0.000090110 13 1 0.000058779 -0.000059746 0.000068948 14 6 0.000022216 -0.000205307 0.000060744 15 1 0.000005802 -0.000024529 -0.000005147 16 1 0.000008618 -0.000020523 0.000015949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945672 RMS 0.000240749 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74038 # 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 0.720137 1.124191 -0.297506 2 1 0 0.661335 1.038295 -1.376802 3 1 0 1.194255 2.073361 -0.067440 4 6 0 1.541609 -0.002765 0.275517 5 1 0 1.879017 0.141202 1.288167 6 6 0 1.823409 -1.124464 -0.351847 7 1 0 1.494107 -1.308823 -1.357628 8 1 0 2.390071 -1.907696 0.114888 9 1 0 -2.390059 -1.907711 -0.114887 10 6 0 -1.823402 -1.124476 0.351848 11 1 0 -1.494098 -1.308833 1.357628 12 6 0 -1.541609 -0.002774 -0.275516 13 1 0 -1.879019 0.141191 -1.288167 14 6 0 -0.720144 1.124187 0.297506 15 1 0 -0.661342 1.038292 1.376802 16 1 0 -1.194268 2.073354 0.067440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084304 0.000000 3 H 1.085652 1.752082 0.000000 4 C 1.507713 2.142159 2.132738 0.000000 5 H 2.196276 3.064243 2.457602 1.077048 0.000000 6 C 2.505317 2.660541 3.271515 1.315753 2.072354 7 H 2.764498 2.490551 3.632309 2.091700 3.041539 8 H 3.485841 3.727269 4.160773 2.091519 2.415729 9 H 4.347310 4.425199 5.357097 4.386257 4.938787 10 C 3.456552 3.720178 4.416810 3.547867 4.023250 11 H 3.682650 4.199048 4.549428 3.477398 3.672238 12 C 2.527060 2.673877 3.440725 3.132072 3.763844 13 H 2.950137 2.695561 3.829943 3.763844 4.556350 14 C 1.558349 2.172365 2.167727 2.527060 2.950137 15 H 2.172365 3.054801 2.569133 2.673877 2.695561 16 H 2.167727 2.569133 2.392328 3.440725 3.829943 6 7 8 9 10 6 C 0.000000 7 H 1.074254 0.000000 8 H 1.073499 1.824747 0.000000 9 H 4.292195 4.121870 4.785650 0.000000 10 C 3.714083 3.736596 4.292195 1.073499 0.000000 11 H 3.736596 4.037571 4.121870 1.824747 1.074254 12 C 3.547867 3.477399 4.386257 2.091519 1.315753 13 H 4.023251 3.672239 4.938788 2.415729 2.072354 14 C 3.456552 3.682651 4.347310 3.485841 2.505317 15 H 3.720178 4.199049 4.425200 3.727269 2.660541 16 H 4.416811 4.549428 5.357098 4.160773 3.271515 11 12 13 14 15 11 H 0.000000 12 C 2.091700 0.000000 13 H 3.041539 1.077048 0.000000 14 C 2.764498 1.507713 2.196276 0.000000 15 H 2.490551 2.142159 3.064243 1.084304 0.000000 16 H 3.632309 2.132738 2.457602 1.085652 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): 5.0834012 2.6050488 1.9492306 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 221.3429638437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690639475 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. 21 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= 9.33D-15 1.51D-08. Inverted reduced A of dimension 312 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 -0.000004395 -0.000156896 -0.000009504 2 1 0.000000509 -0.000013062 0.000003078 3 1 -0.000003199 -0.000013302 -0.000001791 4 6 0.000145154 -0.000354194 -0.000080344 5 1 -0.000066839 -0.000077774 -0.000100066 6 6 0.000748528 0.000484383 -0.000166358 7 1 0.000152892 0.000097256 0.000097578 8 1 0.000075109 0.000033594 -0.000013061 9 1 -0.000075109 0.000033594 0.000013061 10 6 -0.000748532 0.000484382 0.000166358 11 1 -0.000152894 0.000097257 -0.000097581 12 6 -0.000145151 -0.000354201 0.000080344 13 1 0.000066841 -0.000077774 0.000100068 14 6 0.000004396 -0.000156897 0.000009504 15 1 -0.000000509 -0.000013063 -0.000003077 16 1 0.000003199 -0.000013303 0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748532 RMS 0.000211197 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 = 10.05435 # 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 0.720136 1.119597 -0.296894 2 1 0 0.662666 1.033930 -1.376330 3 1 0 1.193750 2.069001 -0.066288 4 6 0 1.542828 -0.006373 0.276215 5 1 0 1.861731 0.129180 1.296087 6 6 0 1.848958 -1.116648 -0.359975 7 1 0 1.539207 -1.292482 -1.373588 8 1 0 2.417204 -1.898685 0.106781 9 1 0 -2.417192 -1.898700 -0.106781 10 6 0 -1.848951 -1.116659 0.359975 11 1 0 -1.539198 -1.292491 1.373588 12 6 0 -1.542829 -0.006383 -0.276215 13 1 0 -1.861732 0.129169 -1.296087 14 6 0 -0.720143 1.119593 0.296894 15 1 0 -0.662672 1.033926 1.376330 16 1 0 -1.193763 2.068994 0.066288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084354 0.000000 3 H 1.085752 1.752037 0.000000 4 C 1.507676 2.141920 2.132215 0.000000 5 H 2.195849 3.065639 2.462756 1.077131 0.000000 6 C 2.505796 2.658054 3.265564 1.315737 2.072388 7 H 2.765551 2.486066 3.623250 2.091874 3.041761 8 H 3.486118 3.725353 4.155638 2.091431 2.415624 9 H 4.357647 4.438197 5.364997 4.405604 4.938574 10 C 3.468793 3.734703 4.425852 3.569863 4.024622 11 H 3.703143 4.221669 4.565291 3.515283 3.686933 12 C 2.527700 2.675202 3.440952 3.134718 3.752537 13 H 2.940302 2.682837 3.822476 3.752538 4.536909 14 C 1.557879 2.172366 2.167086 2.527700 2.940302 15 H 2.172366 3.055103 2.568818 2.675202 2.682837 16 H 2.167086 2.568819 2.391191 3.440952 3.822476 6 7 8 9 10 6 C 0.000000 7 H 1.074372 0.000000 8 H 1.073474 1.824789 0.000000 9 H 4.344623 4.198261 4.839110 0.000000 10 C 3.767342 3.809957 4.344623 1.073474 0.000000 11 H 3.809956 4.125961 4.198260 1.824789 1.074372 12 C 3.569863 3.515284 4.405604 2.091431 1.315737 13 H 4.024623 3.686934 4.938575 2.415624 2.072388 14 C 3.468794 3.703144 4.357647 3.486118 2.505796 15 H 3.734703 4.221669 4.438198 3.725353 2.658055 16 H 4.425852 4.565291 5.364997 4.155638 3.265564 11 12 13 14 15 11 H 0.000000 12 C 2.091874 0.000000 13 H 3.041761 1.077131 0.000000 14 C 2.765551 1.507676 2.195849 0.000000 15 H 2.486066 2.141920 3.065639 1.084354 0.000000 16 H 3.623250 2.132215 2.462756 1.085752 1.752037 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): 5.1202236 2.5652030 1.9345882 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 221.0656884289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690769830 A.U. after 10 cycles Convg = 0.2470D-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. 21 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= 9.27D-15 1.45D-08. Inverted reduced A of dimension 312 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 0.000007648 -0.000116708 0.000025068 2 1 0.000005195 -0.000004838 0.000005047 3 1 -0.000000961 -0.000010150 0.000007335 4 6 0.000119771 -0.000396761 -0.000074247 5 1 -0.000075060 -0.000093034 -0.000138690 6 6 0.000591728 0.000488323 -0.000168517 7 1 0.000144693 0.000110762 0.000138922 8 1 0.000061797 0.000022410 -0.000015871 9 1 -0.000061797 0.000022410 0.000015871 10 6 -0.000591732 0.000488322 0.000168517 11 1 -0.000144695 0.000110762 -0.000138925 12 6 -0.000119768 -0.000396766 0.000074247 13 1 0.000075062 -0.000093034 0.000138693 14 6 -0.000007647 -0.000116709 -0.000025068 15 1 -0.000005195 -0.000004838 -0.000005046 16 1 0.000000961 -0.000010150 -0.000007335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591732 RMS 0.000193587 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 10.36828 # 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 0.720568 1.115587 -0.295178 2 1 0 0.665958 1.032110 -1.374994 3 1 0 1.193924 2.064528 -0.061642 4 6 0 1.542842 -0.011047 0.277152 5 1 0 1.841767 0.113484 1.304534 6 6 0 1.873436 -1.108422 -0.369069 7 1 0 1.584643 -1.273071 -1.390834 8 1 0 2.441958 -1.890653 0.096978 9 1 0 -2.441946 -1.890668 -0.096978 10 6 0 -1.873429 -1.108434 0.369069 11 1 0 -1.584635 -1.273081 1.390834 12 6 0 -1.542842 -0.011057 -0.277152 13 1 0 -1.841768 0.113473 -1.304534 14 6 0 -0.720575 1.115583 0.295177 15 1 0 -0.665965 1.032106 1.374994 16 1 0 -1.193937 2.064521 0.061642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084414 0.000000 3 H 1.085861 1.752007 0.000000 4 C 1.507648 2.141655 2.131792 0.000000 5 H 2.195536 3.066964 2.468342 1.077209 0.000000 6 C 2.506149 2.655516 3.259427 1.315722 2.072439 7 H 2.766365 2.481550 3.613721 2.092039 3.041982 8 H 3.486323 3.723361 4.150446 2.091360 2.415571 9 H 4.367877 4.453653 5.372558 4.421706 4.932652 10 C 3.480850 3.751289 4.434169 3.589375 4.021300 11 H 3.723215 4.246042 4.579270 3.551637 3.697328 12 C 2.528375 2.678106 3.441568 3.135076 3.738024 13 H 2.930632 2.671619 3.816651 3.738024 4.513942 14 C 1.557373 2.172306 2.166362 2.528375 2.930631 15 H 2.172306 3.055561 2.566906 2.678106 2.671619 16 H 2.166362 2.566906 2.391042 3.441568 3.816651 6 7 8 9 10 6 C 0.000000 7 H 1.074483 0.000000 8 H 1.073453 1.824823 0.000000 9 H 4.394140 4.274214 4.887754 0.000000 10 C 3.818879 3.883635 4.394139 1.073453 0.000000 11 H 3.883635 4.216870 4.274214 1.824823 1.074483 12 C 3.589375 3.551638 4.421706 2.091360 1.315722 13 H 4.021301 3.697329 4.932653 2.415571 2.072439 14 C 3.480850 3.723215 4.367877 3.486323 2.506149 15 H 3.751289 4.246043 4.453653 3.723361 2.655516 16 H 4.434169 4.579270 5.372558 4.150446 3.259427 11 12 13 14 15 11 H 0.000000 12 C 2.092039 0.000000 13 H 3.041982 1.077209 0.000000 14 C 2.766365 1.507648 2.195536 0.000000 15 H 2.481550 2.141655 3.066964 1.084414 0.000000 16 H 3.613721 2.131792 2.468342 1.085861 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): 5.1566685 2.5284114 1.9211225 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 220.8139338787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690884683 A.U. after 10 cycles Convg = 0.2633D-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= 9.15D-15 1.37D-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 0.000015516 -0.000084790 0.000046088 2 1 0.000008717 0.000000519 0.000010654 3 1 -0.000001620 -0.000011037 0.000012206 4 6 0.000106671 -0.000424586 -0.000070843 5 1 -0.000081555 -0.000103882 -0.000178838 6 6 0.000472206 0.000488184 -0.000166113 7 1 0.000138587 0.000120644 0.000181424 8 1 0.000051039 0.000014951 -0.000019601 9 1 -0.000051039 0.000014951 0.000019601 10 6 -0.000472209 0.000488184 0.000166113 11 1 -0.000138589 0.000120644 -0.000181427 12 6 -0.000106668 -0.000424590 0.000070843 13 1 0.000081556 -0.000103882 0.000178840 14 6 -0.000015515 -0.000084791 -0.000046088 15 1 -0.000008717 0.000000519 -0.000010654 16 1 0.000001620 -0.000011037 -0.000012206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488184 RMS 0.000184267 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68239 # 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 0.721329 1.112079 -0.292605 2 1 0 0.670763 1.032415 -1.372971 3 1 0 1.194645 2.059958 -0.054198 4 6 0 1.541839 -0.016605 0.278167 5 1 0 1.819674 0.094731 1.313025 6 6 0 1.896874 -1.099871 -0.378780 7 1 0 1.630089 -1.251125 -1.408669 8 1 0 2.464600 -1.883450 0.085931 9 1 0 -2.464589 -1.883465 -0.085931 10 6 0 -1.896867 -1.099882 0.378780 11 1 0 -1.630081 -1.251135 1.408669 12 6 0 -1.541839 -0.016615 -0.278167 13 1 0 -1.819675 0.094720 -1.313025 14 6 0 -0.721336 1.112075 0.292605 15 1 0 -0.670769 1.032411 1.372971 16 1 0 -1.194658 2.059951 0.054198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084479 0.000000 3 H 1.085974 1.751988 0.000000 4 C 1.507629 2.141372 2.131461 0.000000 5 H 2.195315 3.068195 2.474283 1.077274 0.000000 6 C 2.506403 2.653000 3.253152 1.315710 2.072495 7 H 2.766980 2.477123 3.603814 2.092186 3.042185 8 H 3.486471 3.721359 4.145225 2.091304 2.415552 9 H 4.377907 4.470934 5.379738 4.434996 4.921914 10 C 3.492633 3.769356 4.441791 3.606704 4.014050 11 H 3.742759 4.271534 4.591557 3.586527 3.704229 12 C 2.529049 2.682287 3.442479 3.133461 3.720760 13 H 2.921126 2.661793 3.812208 3.720761 4.487872 14 C 1.556840 2.172194 2.165580 2.529049 2.921126 15 H 2.172194 3.056125 2.563676 2.682287 2.661793 16 H 2.165580 2.563676 2.391760 3.442479 3.812208 6 7 8 9 10 6 C 0.000000 7 H 1.074581 0.000000 8 H 1.073436 1.824849 0.000000 9 H 4.440962 4.349239 4.932184 0.000000 10 C 3.868640 3.956927 4.440961 1.073436 0.000000 11 H 3.956927 4.308840 4.349238 1.824849 1.074581 12 C 3.606704 3.586527 4.434997 2.091304 1.315710 13 H 4.014050 3.704230 4.921915 2.415552 2.072495 14 C 3.492633 3.742759 4.377907 3.486471 2.506403 15 H 3.769356 4.271534 4.470934 3.721359 2.653000 16 H 4.441791 4.591557 5.379738 4.145225 3.253152 11 12 13 14 15 11 H 0.000000 12 C 2.092186 0.000000 13 H 3.042185 1.077274 0.000000 14 C 2.766980 1.507629 2.195315 0.000000 15 H 2.477123 2.141372 3.068195 1.084479 0.000000 16 H 3.603814 2.131461 2.474283 1.085974 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): 5.1929822 2.4944087 1.9086883 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 220.5860384872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690988459 A.U. after 10 cycles Convg = 0.2625D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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. 19 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= 9.05D-15 1.31D-08. Inverted reduced A of dimension 310 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 0.000020471 -0.000060729 0.000057334 2 1 0.000011257 0.000003672 0.000017916 3 1 -0.000003957 -0.000014430 0.000014082 4 6 0.000101740 -0.000439262 -0.000069841 5 1 -0.000084990 -0.000109891 -0.000215252 6 6 0.000383435 0.000483808 -0.000159987 7 1 0.000132494 0.000126108 0.000219650 8 1 0.000042408 0.000010726 -0.000023597 9 1 -0.000042408 0.000010726 0.000023597 10 6 -0.000383438 0.000483808 0.000159987 11 1 -0.000132495 0.000126108 -0.000219652 12 6 -0.000101737 -0.000439265 0.000069841 13 1 0.000084992 -0.000109891 0.000215253 14 6 -0.000020470 -0.000060729 -0.000057334 15 1 -0.000011257 0.000003671 -0.000017915 16 1 0.000003957 -0.000014430 -0.000014082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483808 RMS 0.000179462 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 10.99655 # 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 0.722311 1.108949 -0.289431 2 1 0 0.676618 1.034341 -1.370440 3 1 0 1.195753 2.055283 -0.044702 4 6 0 1.540054 -0.022853 0.279114 5 1 0 1.796032 0.073591 1.321131 6 6 0 1.919427 -1.091050 -0.388792 7 1 0 1.675360 -1.227186 -1.426482 8 1 0 2.485555 -1.876860 0.074063 9 1 0 -2.485543 -1.876875 -0.074063 10 6 0 -1.919420 -1.091062 0.388792 11 1 0 -1.675352 -1.227197 1.426482 12 6 0 -1.540054 -0.022863 -0.279114 13 1 0 -1.796033 0.073580 -1.321131 14 6 0 -0.722318 1.108945 0.289430 15 1 0 -0.676624 1.034337 1.370440 16 1 0 -1.195766 2.055275 0.044702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084544 0.000000 3 H 1.086088 1.751971 0.000000 4 C 1.507621 2.141077 2.131208 0.000000 5 H 2.195165 3.069313 2.480511 1.077323 0.000000 6 C 2.506582 2.650565 3.246770 1.315700 2.072547 7 H 2.767438 2.472880 3.593597 2.092315 3.042361 8 H 3.486576 3.719400 4.139980 2.091258 2.415549 9 H 4.387694 4.489437 5.386527 4.446073 4.907421 10 C 3.504109 3.788357 4.448787 3.622301 4.003781 11 H 3.761745 4.297568 4.602423 3.620185 3.708593 12 C 2.529704 2.687435 3.443585 3.130285 3.701292 13 H 2.911778 2.653205 3.808832 3.701292 4.459202 14 C 1.556289 2.172040 2.164763 2.529704 2.911778 15 H 2.172040 3.056745 2.559444 2.687435 2.653205 16 H 2.164763 2.559444 2.393190 3.443585 3.808832 6 7 8 9 10 6 C 0.000000 7 H 1.074664 0.000000 8 H 1.073421 1.824863 0.000000 9 H 4.485570 4.423149 4.973305 0.000000 10 C 3.916808 4.029416 4.485570 1.073421 0.000000 11 H 4.029416 4.400758 4.423149 1.824863 1.074664 12 C 3.622301 3.620185 4.446074 2.091258 1.315700 13 H 4.003781 3.708593 4.907421 2.415549 2.072547 14 C 3.504109 3.761745 4.387694 3.486576 2.506582 15 H 3.788357 4.297568 4.489437 3.719400 2.650565 16 H 4.448787 4.602423 5.386527 4.139981 3.246770 11 12 13 14 15 11 H 0.000000 12 C 2.092315 0.000000 13 H 3.042361 1.077323 0.000000 14 C 2.767438 1.507621 2.195165 0.000000 15 H 2.472880 2.141077 3.069313 1.084544 0.000000 16 H 3.593597 2.131208 2.480511 1.086088 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): 5.2296241 2.4627416 1.8970623 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 220.3786184138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691083924 A.U. after 10 cycles Convg = 0.2509D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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. 20 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= 8.83D-15 1.34D-08. Inverted reduced A of dimension 311 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 0.000023357 -0.000043466 0.000062215 2 1 0.000012895 0.000005308 0.000024862 3 1 -0.000006727 -0.000018573 0.000014164 4 6 0.000101531 -0.000443909 -0.000070833 5 1 -0.000084983 -0.000111541 -0.000244973 6 6 0.000317733 0.000476126 -0.000150946 7 1 0.000125253 0.000127355 0.000250635 8 1 0.000035679 0.000008701 -0.000027130 9 1 -0.000035679 0.000008701 0.000027130 10 6 -0.000317736 0.000476125 0.000150946 11 1 -0.000125254 0.000127355 -0.000250637 12 6 -0.000101528 -0.000443912 0.000070833 13 1 0.000084984 -0.000111540 0.000244974 14 6 -0.000023356 -0.000043466 -0.000062215 15 1 -0.000012895 0.000005308 -0.000024862 16 1 0.000006727 -0.000018573 -0.000014164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476126 RMS 0.000176424 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 11.31070 # 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 0.723428 1.106071 -0.285866 2 1 0 0.683147 1.037436 -1.367549 3 1 0 1.197111 2.050480 -0.033788 4 6 0 1.537706 -0.029628 0.279879 5 1 0 1.771320 0.050623 1.328537 6 6 0 1.941298 -1.081988 -0.398875 7 1 0 1.720410 -1.201684 -1.443829 8 1 0 2.505272 -1.870664 0.061695 9 1 0 -2.505260 -1.870680 -0.061695 10 6 0 -1.941291 -1.082000 0.398875 11 1 0 -1.720402 -1.201695 1.443829 12 6 0 -1.537706 -0.029637 -0.279879 13 1 0 -1.771320 0.050612 -1.328537 14 6 0 -0.723435 1.106067 0.285866 15 1 0 -0.683154 1.037432 1.367549 16 1 0 -1.197123 2.050473 0.033788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084606 0.000000 3 H 1.086198 1.751951 0.000000 4 C 1.507623 2.140774 2.131019 0.000000 5 H 2.195073 3.070309 2.486981 1.077358 0.000000 6 C 2.506707 2.648250 3.240287 1.315696 2.072596 7 H 2.767776 2.468885 3.583103 2.092430 3.042512 8 H 3.486649 3.717516 4.134704 2.091221 2.415557 9 H 4.397241 4.508696 5.392942 4.455527 4.890122 10 C 3.515289 3.807879 4.455244 3.636629 3.991314 11 H 3.780204 4.323726 4.612145 3.652916 3.711296 12 C 2.530336 2.693299 3.444803 3.125938 3.680095 13 H 2.902573 2.645705 3.806236 3.680095 4.428357 14 C 1.555729 2.171858 2.163930 2.530336 2.902573 15 H 2.171858 3.057374 2.554488 2.693299 2.645705 16 H 2.163930 2.554488 2.395188 3.444803 3.806236 6 7 8 9 10 6 C 0.000000 7 H 1.074731 0.000000 8 H 1.073407 1.824868 0.000000 9 H 4.528533 4.496014 5.012052 0.000000 10 C 3.963698 4.100968 4.528533 1.073407 0.000000 11 H 4.100968 4.491966 4.496014 1.824868 1.074731 12 C 3.636629 3.652916 4.455527 2.091221 1.315696 13 H 3.991314 3.711296 4.890122 2.415557 2.072596 14 C 3.515289 3.780204 4.397241 3.486649 2.506707 15 H 3.807879 4.323726 4.508696 3.717516 2.648250 16 H 4.455244 4.612145 5.392942 4.134704 3.240287 11 12 13 14 15 11 H 0.000000 12 C 2.092430 0.000000 13 H 3.042512 1.077358 0.000000 14 C 2.767776 1.507623 2.195073 0.000000 15 H 2.468885 2.140774 3.070309 1.084606 0.000000 16 H 3.583103 2.131019 2.486981 1.086198 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): 5.2671238 2.4329153 1.8860097 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 220.1877011056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691172726 A.U. after 10 cycles Convg = 0.2404D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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. 21 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= 8.53D-15 1.41D-08. Inverted reduced A of dimension 312 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 0.000024764 -0.000031427 0.000063182 2 1 0.000013756 0.000005978 0.000030510 3 1 -0.000009219 -0.000022382 0.000013281 4 6 0.000104217 -0.000442372 -0.000073524 5 1 -0.000081993 -0.000109918 -0.000268186 6 6 0.000267386 0.000466845 -0.000139496 7 1 0.000116639 0.000125351 0.000274729 8 1 0.000030543 0.000007926 -0.000029821 9 1 -0.000030543 0.000007926 0.000029821 10 6 -0.000267389 0.000466844 0.000139496 11 1 -0.000116640 0.000125350 -0.000274730 12 6 -0.000104214 -0.000442374 0.000073525 13 1 0.000081994 -0.000109918 0.000268187 14 6 -0.000024764 -0.000031427 -0.000063182 15 1 -0.000013757 0.000005977 -0.000030510 16 1 0.000009219 -0.000022381 -0.000013281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466845 RMS 0.000173899 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 11.62482 # 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 0.724617 1.103344 -0.282067 2 1 0 0.690076 1.041348 -1.364407 3 1 0 1.198614 2.045528 -0.021926 4 6 0 1.534967 -0.036810 0.280383 5 1 0 1.745892 0.026238 1.335032 6 6 0 1.962675 -1.072692 -0.408875 7 1 0 1.765251 -1.174924 -1.460415 8 1 0 2.524131 -1.864682 0.049046 9 1 0 -2.524119 -1.864698 -0.049046 10 6 0 -1.962669 -1.072704 0.408875 11 1 0 -1.765244 -1.174935 1.460416 12 6 0 -1.534966 -0.036820 -0.280383 13 1 0 -1.745892 0.026227 -1.335032 14 6 0 -0.724624 1.103339 0.282067 15 1 0 -0.690083 1.041344 1.364407 16 1 0 -1.198626 2.045520 0.021926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084664 0.000000 3 H 1.086304 1.751925 0.000000 4 C 1.507636 2.140467 2.130881 0.000000 5 H 2.195032 3.071183 2.493668 1.077380 0.000000 6 C 2.506790 2.646076 3.233700 1.315698 2.072643 7 H 2.768019 2.465174 3.572344 2.092538 3.042645 8 H 3.486698 3.715726 4.129380 2.091191 2.415573 9 H 4.406570 4.528392 5.399013 4.463841 4.870760 10 C 3.526200 3.827636 4.461240 3.650074 3.977293 11 H 3.798185 4.349728 4.620949 3.684996 3.713033 12 C 2.530947 2.699698 3.446075 3.120728 3.657536 13 H 2.893498 2.639181 3.804200 3.657536 4.395656 14 C 1.555168 2.171657 2.163094 2.530947 2.893498 15 H 2.171657 3.057983 2.549015 2.699698 2.639181 16 H 2.163094 2.549015 2.397641 3.446075 3.804200 6 7 8 9 10 6 C 0.000000 7 H 1.074786 0.000000 8 H 1.073393 1.824867 0.000000 9 H 4.570347 4.567981 5.049203 0.000000 10 C 4.009618 4.171580 4.570347 1.073393 0.000000 11 H 4.171580 4.582101 4.567981 1.824867 1.074786 12 C 3.650074 3.684996 4.463841 2.091191 1.315698 13 H 3.977293 3.713033 4.870760 2.415573 2.072643 14 C 3.526200 3.798185 4.406570 3.486698 2.506790 15 H 3.827636 4.349728 4.528392 3.715726 2.646076 16 H 4.461240 4.620949 5.399013 4.129380 3.233700 11 12 13 14 15 11 H 0.000000 12 C 2.092538 0.000000 13 H 3.042645 1.077380 0.000000 14 C 2.768019 1.507636 2.195032 0.000000 15 H 2.465174 2.140467 3.071183 1.084664 0.000000 16 H 3.572344 2.130881 2.493668 1.086304 1.751925 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): 5.3059644 2.4045094 1.8753332 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 220.0097773304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691255727 A.U. after 10 cycles Convg = 0.2369D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 8.24D-15 1.46D-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 0.000025107 -0.000023007 0.000061691 2 1 0.000013997 0.000006035 0.000034697 3 1 -0.000011210 -0.000025458 0.000011876 4 6 0.000108876 -0.000437084 -0.000077455 5 1 -0.000076687 -0.000105954 -0.000286168 6 6 0.000226092 0.000456708 -0.000125988 7 1 0.000106753 0.000120987 0.000293375 8 1 0.000026585 0.000007774 -0.000031618 9 1 -0.000026585 0.000007774 0.000031618 10 6 -0.000226095 0.000456707 0.000125989 11 1 -0.000106754 0.000120987 -0.000293376 12 6 -0.000108873 -0.000437085 0.000077455 13 1 0.000076688 -0.000105954 0.000286169 14 6 -0.000025107 -0.000023007 -0.000061691 15 1 -0.000013997 0.000006035 -0.000034696 16 1 0.000011210 -0.000025458 -0.000011876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456708 RMS 0.000171350 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 11.93891 # 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 0.725835 1.100688 -0.278140 2 1 0 0.697214 1.045825 -1.361091 3 1 0 1.200191 2.040405 -0.009447 4 6 0 1.531964 -0.044316 0.280573 5 1 0 1.720007 0.000730 1.340472 6 6 0 1.983704 -1.063165 -0.418689 7 1 0 1.809903 -1.147117 -1.476050 8 1 0 2.542417 -1.858781 0.036259 9 1 0 -2.542406 -1.858797 -0.036259 10 6 0 -1.983697 -1.063177 0.418690 11 1 0 -1.809896 -1.147128 1.476050 12 6 0 -1.531964 -0.044326 -0.280573 13 1 0 -1.720007 0.000719 -1.340472 14 6 0 -0.725842 1.100684 0.278140 15 1 0 -0.697220 1.045821 1.361091 16 1 0 -1.200203 2.040398 0.009447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084717 0.000000 3 H 1.086406 1.751889 0.000000 4 C 1.507660 2.140158 2.130786 0.000000 5 H 2.195038 3.071933 2.500554 1.077392 0.000000 6 C 2.506840 2.644053 3.226999 1.315708 2.072693 7 H 2.768180 2.461765 3.561316 2.092640 3.042766 8 H 3.486729 3.714041 4.123993 2.091169 2.415597 9 H 4.415706 4.548313 5.404769 4.471377 4.849886 10 C 3.536870 3.847440 4.466841 3.662926 3.962197 11 H 3.815730 4.375387 4.629006 3.716637 3.714320 12 C 2.531545 2.706508 3.447359 3.114890 3.633887 13 H 2.884550 2.633559 3.802566 3.633887 4.361325 14 C 1.554611 2.171446 2.162264 2.531545 2.884550 15 H 2.171446 3.058549 2.543176 2.706508 2.633559 16 H 2.162264 2.543176 2.400469 3.447359 3.802566 6 7 8 9 10 6 C 0.000000 7 H 1.074833 0.000000 8 H 1.073380 1.824862 0.000000 9 H 4.611394 4.639189 5.085340 0.000000 10 C 4.054808 4.241283 4.611394 1.073380 0.000000 11 H 4.241283 4.670957 4.639189 1.824862 1.074833 12 C 3.662926 3.716637 4.471377 2.091169 1.315708 13 H 3.962197 3.714320 4.849886 2.415597 2.072693 14 C 3.536870 3.815730 4.415706 3.486729 2.506840 15 H 3.847440 4.375387 4.548313 3.714041 2.644053 16 H 4.466841 4.629006 5.404769 4.123993 3.226999 11 12 13 14 15 11 H 0.000000 12 C 2.092640 0.000000 13 H 3.042766 1.077392 0.000000 14 C 2.768180 1.507660 2.195038 0.000000 15 H 2.461765 2.140158 3.071933 1.084717 0.000000 16 H 3.561316 2.130786 2.500554 1.086406 1.751889 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): 5.3465409 2.3772092 1.8648850 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 219.8421213977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691333191 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= 7.88D-15 1.51D-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 0.000024654 -0.000016887 0.000058478 2 1 0.000013751 0.000005684 0.000037608 3 1 -0.000012714 -0.000027761 0.000010136 4 6 0.000115079 -0.000429092 -0.000082090 5 1 -0.000069606 -0.000100237 -0.000300182 6 6 0.000189160 0.000445563 -0.000110587 7 1 0.000095707 0.000114840 0.000307974 8 1 0.000023388 0.000007890 -0.000032599 9 1 -0.000023388 0.000007890 0.000032599 10 6 -0.000189162 0.000445562 0.000110587 11 1 -0.000095708 0.000114840 -0.000307975 12 6 -0.000115077 -0.000429093 0.000082091 13 1 0.000069607 -0.000100236 0.000300182 14 6 -0.000024654 -0.000016887 -0.000058478 15 1 -0.000013751 0.000005684 -0.000037608 16 1 0.000012714 -0.000027761 -0.000010136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445563 RMS 0.000168510 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 = 0.31457 NET REACTION COORDINATE UP TO THIS POINT = 12.25348 # 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 0.727057 1.098044 -0.274155 2 1 0 0.704440 1.050692 -1.357652 3 1 0 1.201795 2.035090 0.003433 4 6 0 1.528792 -0.052098 0.280413 5 1 0 1.693821 -0.025733 1.344769 6 6 0 2.004524 -1.053391 -0.428270 7 1 0 1.854447 -1.118368 -1.490629 8 1 0 2.560374 -1.852852 0.023405 9 1 0 -2.560362 -1.852868 -0.023405 10 6 0 -2.004517 -1.053403 0.428270 11 1 0 -1.854440 -1.118379 1.490629 12 6 0 -1.528792 -0.052107 -0.280413 13 1 0 -1.693821 -0.025743 -1.344769 14 6 0 -0.727063 1.098039 0.274155 15 1 0 -0.704446 1.050687 1.357652 16 1 0 -1.201808 2.035082 -0.003433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084767 0.000000 3 H 1.086502 1.751843 0.000000 4 C 1.507697 2.139850 2.130727 0.000000 5 H 2.195091 3.072563 2.507641 1.077397 0.000000 6 C 2.506860 2.642183 3.220163 1.315728 2.072748 7 H 2.768267 2.458663 3.549996 2.092743 3.042883 8 H 3.486744 3.712462 4.118522 2.091155 2.415633 9 H 4.424690 4.568348 5.410246 4.478422 4.827878 10 C 3.547340 3.867193 4.472104 3.675425 3.946363 11 H 3.832900 4.400618 4.636453 3.748045 3.715550 12 C 2.532141 2.713656 3.448632 3.108591 3.609313 13 H 2.875719 2.628789 3.801220 3.609314 4.325475 14 C 1.554062 2.171229 2.161446 2.532141 2.875719 15 H 2.171229 3.059057 2.537068 2.713656 2.628789 16 H 2.161446 2.537068 2.403613 3.448632 3.801220 6 7 8 9 10 6 C 0.000000 7 H 1.074873 0.000000 8 H 1.073368 1.824856 0.000000 9 H 4.652017 4.709860 5.120950 0.000000 10 C 4.099521 4.310221 4.652017 1.073368 0.000000 11 H 4.310221 4.758545 4.709860 1.824856 1.074873 12 C 3.675425 3.748045 4.478422 2.091155 1.315728 13 H 3.946363 3.715550 4.827878 2.415633 2.072748 14 C 3.547340 3.832900 4.424690 3.486744 2.506860 15 H 3.867193 4.400618 4.568348 3.712462 2.642183 16 H 4.472104 4.636453 5.410246 4.118522 3.220163 11 12 13 14 15 11 H 0.000000 12 C 2.092743 0.000000 13 H 3.042883 1.077397 0.000000 14 C 2.768267 1.507697 2.195091 0.000000 15 H 2.458663 2.139850 3.072563 1.084767 0.000000 16 H 3.549996 2.130727 2.507641 1.086502 1.751843 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): 5.3892417 2.3507406 1.8545391 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 219.6823201022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691405028 A.U. after 10 cycles Convg = 0.2491D-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= 7.54D-15 1.54D-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 0.000023570 -0.000011999 0.000053801 2 1 0.000013119 0.000005025 0.000039588 3 1 -0.000013860 -0.000029419 0.000008091 4 6 0.000123267 -0.000419592 -0.000087241 5 1 -0.000061153 -0.000093248 -0.000312155 6 6 0.000152553 0.000433740 -0.000093023 7 1 0.000083586 0.000107417 0.000320643 8 1 0.000020594 0.000008076 -0.000032889 9 1 -0.000020594 0.000008076 0.000032889 10 6 -0.000152556 0.000433739 0.000093023 11 1 -0.000083587 0.000107417 -0.000320644 12 6 -0.000123265 -0.000419593 0.000087241 13 1 0.000061153 -0.000093248 0.000312155 14 6 -0.000023570 -0.000011999 -0.000053802 15 1 -0.000013119 0.000005025 -0.000039588 16 1 0.000013860 -0.000029418 -0.000008091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433740 RMS 0.000165603 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 12.56772 # 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 0.728257 1.095371 -0.270179 2 1 0 0.711635 1.055794 -1.354141 3 1 0 1.203387 2.029582 0.016503 4 6 0 1.525536 -0.060089 0.279876 5 1 0 1.667562 -0.052917 1.347842 6 6 0 2.025164 -1.043394 -0.437541 7 1 0 1.898770 -1.088864 -1.504021 8 1 0 2.578119 -1.846833 0.010587 9 1 0 -2.578108 -1.846849 -0.010587 10 6 0 -2.025157 -1.043406 0.437542 11 1 0 -1.898764 -1.088876 1.504021 12 6 0 -1.525535 -0.060098 -0.279876 13 1 0 -1.667561 -0.052927 -1.347842 14 6 0 -0.728264 1.095367 0.270179 15 1 0 -0.711642 1.055790 1.354141 16 1 0 -1.203400 2.029574 -0.016503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084811 0.000000 3 H 1.086593 1.751784 0.000000 4 C 1.507747 2.139542 2.130697 0.000000 5 H 2.195188 3.073068 2.514900 1.077392 0.000000 6 C 2.506849 2.640474 3.213200 1.315753 2.072805 7 H 2.768276 2.455873 3.538398 2.092839 3.042987 8 H 3.486744 3.710995 4.112969 2.091149 2.415678 9 H 4.433519 4.588342 5.415455 4.485172 4.805125 10 C 3.557602 3.886747 4.477056 3.687708 3.930126 11 H 3.849670 4.425255 4.643364 3.779254 3.717026 12 C 2.532742 2.721064 3.449873 3.101993 3.584046 13 H 2.867035 2.624857 3.800082 3.584046 4.288328 14 C 1.553525 2.171011 2.160645 2.532742 2.867035 15 H 2.171011 3.059494 2.530787 2.721064 2.624857 16 H 2.160645 2.530787 2.407013 3.449873 3.800082 6 7 8 9 10 6 C 0.000000 7 H 1.074906 0.000000 8 H 1.073356 1.824848 0.000000 9 H 4.692328 4.779888 5.156270 0.000000 10 C 4.143775 4.378235 4.692328 1.073356 0.000000 11 H 4.378235 4.844542 4.779887 1.824848 1.074906 12 C 3.687708 3.779254 4.485172 2.091149 1.315753 13 H 3.930126 3.717026 4.805125 2.415678 2.072805 14 C 3.557602 3.849670 4.433519 3.486744 2.506849 15 H 3.886747 4.425255 4.588342 3.710995 2.640474 16 H 4.477056 4.643364 5.415455 4.112969 3.213200 11 12 13 14 15 11 H 0.000000 12 C 2.092839 0.000000 13 H 3.042987 1.077392 0.000000 14 C 2.768276 1.507747 2.195188 0.000000 15 H 2.455873 2.139542 3.073068 1.084811 0.000000 16 H 3.538398 2.130697 2.514900 1.086593 1.751784 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): 5.4342431 2.3249985 1.8442403 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 219.5293022230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691470479 A.U. after 10 cycles Convg = 0.2500D-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= 6.84D-10 4.05D-06. 20 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= 7.28D-15 1.54D-08. Inverted reduced A of dimension 311 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 0.000021885 -0.000007916 0.000047758 2 1 0.000012116 0.000004117 0.000040503 3 1 -0.000014587 -0.000030287 0.000005808 4 6 0.000132021 -0.000405871 -0.000091745 5 1 -0.000051342 -0.000084670 -0.000319911 6 6 0.000115231 0.000418124 -0.000073670 7 1 0.000070206 0.000098297 0.000329110 8 1 0.000017965 0.000008207 -0.000032389 9 1 -0.000017965 0.000008206 0.000032389 10 6 -0.000115234 0.000418123 0.000073671 11 1 -0.000070206 0.000098297 -0.000329110 12 6 -0.000132018 -0.000405872 0.000091745 13 1 0.000051342 -0.000084670 0.000319911 14 6 -0.000021886 -0.000007916 -0.000047758 15 1 -0.000012116 0.000004117 -0.000040503 16 1 0.000014587 -0.000030287 -0.000005808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418124 RMS 0.000161554 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 12.88192 # 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 0.729421 1.092628 -0.266259 2 1 0 0.718718 1.061009 -1.350597 3 1 0 1.204940 2.023869 0.029613 4 6 0 1.522267 -0.068252 0.278946 5 1 0 1.641360 -0.080694 1.349652 6 6 0 2.045714 -1.033166 -0.446477 7 1 0 1.942905 -1.058688 -1.516179 8 1 0 2.595818 -1.840649 -0.002151 9 1 0 -2.595806 -1.840665 0.002152 10 6 0 -2.045708 -1.033178 0.446477 11 1 0 -1.942898 -1.058700 1.516179 12 6 0 -1.522267 -0.068262 -0.278946 13 1 0 -1.641359 -0.080704 -1.349652 14 6 0 -0.729428 1.092623 0.266259 15 1 0 -0.718725 1.061005 1.350596 16 1 0 -1.204953 2.023862 -0.029613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084851 0.000000 3 H 1.086678 1.751711 0.000000 4 C 1.507812 2.139236 2.130689 0.000000 5 H 2.195332 3.073450 2.522331 1.077380 0.000000 6 C 2.506811 2.638924 3.206092 1.315786 2.072868 7 H 2.768212 2.453399 3.526503 2.092934 3.043088 8 H 3.486732 3.709640 4.107317 2.091152 2.415740 9 H 4.442228 4.608222 5.420429 4.491836 4.781927 10 C 3.567686 3.906040 4.481744 3.699945 3.913747 11 H 3.866082 4.449244 4.649839 3.810394 3.719023 12 C 2.533362 2.728681 3.451069 3.095227 3.558232 13 H 2.858504 2.621732 3.799082 3.558232 4.249998 14 C 1.553003 2.170795 2.159861 2.533362 2.858504 15 H 2.170795 3.059851 2.524400 2.728681 2.621732 16 H 2.159861 2.524400 2.410621 3.451069 3.799082 6 7 8 9 10 6 C 0.000000 7 H 1.074934 0.000000 8 H 1.073344 1.824839 0.000000 9 H 4.732551 4.849404 5.191626 0.000000 10 C 4.187733 4.445414 4.732551 1.073344 0.000000 11 H 4.445414 4.928962 4.849404 1.824839 1.074934 12 C 3.699945 3.810394 4.491836 2.091152 1.315786 13 H 3.913748 3.719023 4.781928 2.415740 2.072868 14 C 3.567686 3.866082 4.442228 3.486732 2.506811 15 H 3.906040 4.449244 4.608222 3.709640 2.638924 16 H 4.481744 4.649839 5.420429 4.107317 3.206092 11 12 13 14 15 11 H 0.000000 12 C 2.092934 0.000000 13 H 3.043088 1.077380 0.000000 14 C 2.768212 1.507812 2.195332 0.000000 15 H 2.453399 2.139236 3.073450 1.084851 0.000000 16 H 3.526503 2.130689 2.522331 1.086678 1.751711 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): 5.4818336 2.2998052 1.8339066 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 219.3812568585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691528692 A.U. after 10 cycles Convg = 0.2468D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-15 1.55D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019675 -0.000003971 0.000040333 2 1 0.000010793 0.000002994 0.000040623 3 1 -0.000015016 -0.000030483 0.000003250 4 6 0.000142512 -0.000389706 -0.000095808 5 1 -0.000040405 -0.000074930 -0.000325653 6 6 0.000074191 0.000399970 -0.000051949 7 1 0.000055626 0.000087950 0.000335817 8 1 0.000015296 0.000008177 -0.000031164 9 1 -0.000015296 0.000008177 0.000031164 10 6 -0.000074194 0.000399970 0.000051949 11 1 -0.000055627 0.000087950 -0.000335817 12 6 -0.000142510 -0.000389708 0.000095809 13 1 0.000040405 -0.000074930 0.000325654 14 6 -0.000019675 -0.000003970 -0.000040333 15 1 -0.000010793 0.000002993 -0.000040623 16 1 0.000015016 -0.000030483 -0.000003250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399970 RMS 0.000157147 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 13.19607 # 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 0.730532 1.089768 -0.262449 2 1 0 0.725595 1.066202 -1.347068 3 1 0 1.206427 2.017947 0.042594 4 6 0 1.519069 -0.076544 0.277607 5 1 0 1.615394 -0.108902 1.350164 6 6 0 2.066251 -1.022705 -0.455040 7 1 0 1.986835 -1.027952 -1.527047 8 1 0 2.613630 -1.834223 -0.014745 9 1 0 -2.613619 -1.834239 0.014745 10 6 0 -2.066245 -1.022717 0.455040 11 1 0 -1.986828 -1.027964 1.527047 12 6 0 -1.519069 -0.076554 -0.277607 13 1 0 -1.615393 -0.108912 -1.350164 14 6 0 -0.730539 1.089763 0.262449 15 1 0 -0.725602 1.066198 1.347068 16 1 0 -1.206439 2.017939 -0.042594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086758 1.751621 0.000000 4 C 1.507891 2.138934 2.130697 0.000000 5 H 2.195521 3.073707 2.529917 1.077360 0.000000 6 C 2.506746 2.637537 3.198828 1.315826 2.072937 7 H 2.768076 2.451244 3.514300 2.093026 3.043183 8 H 3.486709 3.708399 4.101551 2.091165 2.415820 9 H 4.450842 4.627899 5.425206 4.498633 4.758643 10 C 3.577617 3.924990 4.486215 3.712304 3.897534 11 H 3.882155 4.472506 4.655969 3.841564 3.721823 12 C 2.534016 2.736449 3.452214 3.088453 3.532073 13 H 2.850145 2.619376 3.798154 3.532073 4.210672 14 C 1.552496 2.170582 2.159096 2.534016 2.850145 15 H 2.170582 3.060122 2.517978 2.736449 2.619376 16 H 2.159096 2.517978 2.414369 3.452214 3.798154 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824829 0.000000 9 H 4.772889 4.918475 5.227332 0.000000 10 C 4.231521 4.511779 4.772889 1.073334 0.000000 11 H 4.511779 5.011735 4.918475 1.824829 1.074958 12 C 3.712304 3.841564 4.498633 2.091165 1.315826 13 H 3.897534 3.721823 4.758643 2.415820 2.072937 14 C 3.577617 3.882155 4.450842 3.486709 2.506746 15 H 3.924990 4.472506 4.627899 3.708399 2.637537 16 H 4.486215 4.655969 5.425206 4.101551 3.198828 11 12 13 14 15 11 H 0.000000 12 C 2.093026 0.000000 13 H 3.043183 1.077360 0.000000 14 C 2.768076 1.507891 2.195521 0.000000 15 H 2.451244 2.138934 3.073707 1.084887 0.000000 16 H 3.514300 2.130697 2.529917 1.086758 1.751621 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): 5.5322972 2.2750044 1.8234641 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 219.2365909240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578497 A.U. after 10 cycles Convg = 0.2505D-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. 19 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= 6.57D-15 1.54D-08. Inverted reduced A of dimension 310 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 0.000016940 0.000000136 0.000031489 2 1 0.000009147 0.000001704 0.000039804 3 1 -0.000015085 -0.000029854 0.000000468 4 6 0.000154344 -0.000370138 -0.000099026 5 1 -0.000028404 -0.000064009 -0.000328279 6 6 0.000028196 0.000377997 -0.000027737 7 1 0.000039789 0.000076297 0.000339674 8 1 0.000012438 0.000007868 -0.000029069 9 1 -0.000012438 0.000007868 0.000029069 10 6 -0.000028198 0.000377997 0.000027737 11 1 -0.000039790 0.000076296 -0.000339674 12 6 -0.000154342 -0.000370140 0.000099026 13 1 0.000028405 -0.000064008 0.000328279 14 6 -0.000016940 0.000000136 -0.000031489 15 1 -0.000009147 0.000001704 -0.000039804 16 1 0.000015085 -0.000029854 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377997 RMS 0.000152160 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 13.51029 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731568 1.086737 -0.258814 2 1 0 0.732150 1.071208 -1.343621 3 1 0 1.207817 2.011809 0.055240 4 6 0 1.516041 -0.084914 0.275844 5 1 0 1.589873 -0.137358 1.349362 6 6 0 2.086871 -1.012005 -0.463192 7 1 0 2.030553 -0.996782 -1.536584 8 1 0 2.631754 -1.827459 -0.027117 9 1 0 -2.631743 -1.827475 0.027117 10 6 0 -2.086865 -1.012018 0.463192 11 1 0 -2.030547 -0.996794 1.536584 12 6 0 -1.516041 -0.084923 -0.275844 13 1 0 -1.589872 -0.137368 -1.349362 14 6 0 -0.731575 1.086732 0.258814 15 1 0 -0.732156 1.071204 1.343621 16 1 0 -1.207830 2.011802 -0.055240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084918 0.000000 3 H 1.086831 1.751514 0.000000 4 C 1.507986 2.138637 2.130707 0.000000 5 H 2.195752 3.073838 2.537644 1.077331 0.000000 6 C 2.506658 2.636324 3.191389 1.315873 2.073009 7 H 2.767871 2.449422 3.501774 2.093113 3.043270 8 H 3.486679 3.707284 4.095651 2.091188 2.415917 9 H 4.459400 4.647264 5.429836 4.505829 4.735702 10 C 3.587427 3.943507 4.490534 3.724991 3.881847 11 H 3.897927 4.494965 4.661875 3.872890 3.725738 12 C 2.534723 2.744293 3.453304 3.081863 3.505816 13 H 2.841974 2.617723 3.797228 3.505816 4.170599 14 C 1.552008 2.170375 2.158345 2.534723 2.841974 15 H 2.170375 3.060303 2.511605 2.744293 2.617723 16 H 2.158345 2.511605 2.418173 3.453304 3.797228 6 7 8 9 10 6 C 0.000000 7 H 1.074976 0.000000 8 H 1.073323 1.824817 0.000000 9 H 4.813597 4.987206 5.263776 0.000000 10 C 4.275309 4.577387 4.813597 1.073323 0.000000 11 H 4.577387 5.092828 4.987206 1.824817 1.074976 12 C 3.724991 3.872890 4.505829 2.091188 1.315873 13 H 3.881847 3.725738 4.735702 2.415917 2.073009 14 C 3.587427 3.897927 4.459400 3.486679 2.506658 15 H 3.943507 4.494965 4.647264 3.707284 2.636324 16 H 4.490534 4.661875 5.429836 4.095651 3.191389 11 12 13 14 15 11 H 0.000000 12 C 2.093113 0.000000 13 H 3.043270 1.077331 0.000000 14 C 2.767871 1.507986 2.195752 0.000000 15 H 2.449422 2.138637 3.073838 1.084918 0.000000 16 H 3.501774 2.130707 2.537644 1.086831 1.751514 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): 5.5859858 2.2504070 1.8128238 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 219.0933174763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691618537 A.U. after 10 cycles Convg = 0.2640D-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= 1.68D+01 2.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-10 3.88D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-15 1.53D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013753 0.000004763 0.000021421 2 1 0.000007207 0.000000342 0.000037895 3 1 -0.000014713 -0.000028228 -0.000002417 4 6 0.000167271 -0.000347168 -0.000101198 5 1 -0.000015488 -0.000052081 -0.000327217 6 6 -0.000024148 0.000351783 -0.000000953 7 1 0.000022716 0.000063450 0.000340167 8 1 0.000009243 0.000007139 -0.000025977 9 1 -0.000009243 0.000007139 0.000025977 10 6 0.000024146 0.000351783 0.000000953 11 1 -0.000022716 0.000063450 -0.000340167 12 6 -0.000167269 -0.000347169 0.000101199 13 1 0.000015489 -0.000052081 0.000327217 14 6 -0.000013753 0.000004764 -0.000021421 15 1 -0.000007207 0.000000342 -0.000037895 16 1 0.000014714 -0.000028228 0.000002417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351783 RMS 0.000146820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 13.82466 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732501 1.083459 -0.255451 2 1 0 0.738212 1.075799 -1.340353 3 1 0 1.209074 2.005459 0.067260 4 6 0 1.513321 -0.093290 0.273643 5 1 0 1.565095 -0.165805 1.347245 6 6 0 2.107702 -1.001061 -0.470884 7 1 0 2.074037 -0.965355 -1.544752 8 1 0 2.650455 -1.820222 -0.039150 9 1 0 -2.650444 -1.820239 0.039150 10 6 0 -2.107696 -1.001074 0.470885 11 1 0 -2.074031 -0.965368 1.544752 12 6 0 -1.513321 -0.093300 -0.273643 13 1 0 -1.565094 -0.165814 -1.347245 14 6 0 -0.732508 1.083454 0.255451 15 1 0 -0.738218 1.075794 1.340353 16 1 0 -1.209087 2.005451 -0.067260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084944 0.000000 3 H 1.086898 1.751386 0.000000 4 C 1.508098 2.138351 2.130706 0.000000 5 H 2.196021 3.073841 2.545486 1.077293 0.000000 6 C 2.506553 2.635303 3.183754 1.315924 2.073082 7 H 2.767608 2.447962 3.488908 2.093193 3.043345 8 H 3.486645 3.706311 4.089589 2.091221 2.416029 9 H 4.467949 4.666160 5.434393 4.513788 4.713707 10 C 3.597159 3.961460 4.494787 3.738280 3.867179 11 H 3.913444 4.516514 4.667716 3.904528 3.731159 12 C 2.535509 2.752101 3.454336 3.075725 3.479825 13 H 2.834015 2.616652 3.796217 3.479825 4.130177 14 C 1.551538 2.170176 2.157603 2.535509 2.834015 15 H 2.170176 3.060397 2.505392 2.752101 2.616652 16 H 2.157603 2.505392 2.421900 3.454336 3.796217 6 7 8 9 10 6 C 0.000000 7 H 1.074988 0.000000 8 H 1.073313 1.824800 0.000000 9 H 4.855011 5.055718 5.301477 0.000000 10 C 4.319317 4.642300 4.855011 1.073313 0.000000 11 H 4.642300 5.172186 5.055718 1.824800 1.074988 12 C 3.738280 3.904528 4.513788 2.091221 1.315924 13 H 3.867179 3.731159 4.713707 2.416029 2.073082 14 C 3.597159 3.913444 4.467949 3.486645 2.506553 15 H 3.961460 4.516514 4.666160 3.706311 2.635303 16 H 4.494787 4.667716 5.434393 4.089589 3.183754 11 12 13 14 15 11 H 0.000000 12 C 2.093193 0.000000 13 H 3.043345 1.077293 0.000000 14 C 2.767608 1.508098 2.196021 0.000000 15 H 2.447962 2.138351 3.073841 1.084944 0.000000 16 H 3.488908 2.130706 2.545486 1.086898 1.751386 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): 5.6433518 2.2257734 1.8018723 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 218.9488816563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691647319 A.U. after 10 cycles Convg = 0.2814D-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= 1.65D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.67D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.79D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-15 1.51D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010261 0.000010297 0.000010640 2 1 0.000005034 -0.000000908 0.000034577 3 1 -0.000013727 -0.000025295 -0.000005130 4 6 0.000180323 -0.000320710 -0.000102237 5 1 -0.000001961 -0.000039473 -0.000320812 6 6 -0.000084004 0.000320668 0.000028344 7 1 0.000004563 0.000049628 0.000335630 8 1 0.000005526 0.000005794 -0.000021674 9 1 -0.000005526 0.000005794 0.000021674 10 6 0.000084002 0.000320669 -0.000028344 11 1 -0.000004563 0.000049628 -0.000335630 12 6 -0.000180321 -0.000320712 0.000102237 13 1 0.000001961 -0.000039473 0.000320812 14 6 -0.000010261 0.000010297 -0.000010640 15 1 -0.000005034 -0.000000908 -0.000034577 16 1 0.000013727 -0.000025295 0.000005130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335630 RMS 0.000141283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 14.13898 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733282 1.079825 -0.252513 2 1 0 0.743505 1.079618 -1.337430 3 1 0 1.210141 1.998915 0.078182 4 6 0 1.511119 -0.101559 0.270986 5 1 0 1.541543 -0.193824 1.343838 6 6 0 2.128897 -0.989875 -0.478043 7 1 0 2.117184 -0.933980 -1.551514 8 1 0 2.670097 -1.812320 -0.050648 9 1 0 -2.670086 -1.812337 0.050648 10 6 0 -2.128891 -0.989888 0.478043 11 1 0 -2.117178 -0.933993 1.551514 12 6 0 -1.511118 -0.101568 -0.270986 13 1 0 -1.541542 -0.193833 -1.343838 14 6 0 -0.733289 1.079820 0.252513 15 1 0 -0.743512 1.079613 1.337430 16 1 0 -1.210153 1.998907 -0.078183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084965 0.000000 3 H 1.086959 1.751232 0.000000 4 C 1.508227 2.138086 2.130669 0.000000 5 H 2.196316 3.073714 2.553392 1.077242 0.000000 6 C 2.506444 2.634512 3.175903 1.315978 2.073145 7 H 2.767309 2.446916 3.475702 2.093262 3.043396 8 H 3.486618 3.705519 4.083329 2.091263 2.416145 9 H 4.476541 4.684310 5.438985 4.523028 4.693585 10 C 3.606862 3.978625 4.499107 3.752556 3.854271 11 H 3.928753 4.536974 4.673725 3.936653 3.738612 12 C 2.536407 2.759679 3.455315 3.070448 3.454694 13 H 2.826308 2.615943 3.795002 3.454694 4.090112 14 C 1.551090 2.169986 2.156860 2.536407 2.826308 15 H 2.169986 3.060408 2.499516 2.759679 2.615943 16 H 2.156860 2.499516 2.425340 3.455315 3.795002 6 7 8 9 10 6 C 0.000000 7 H 1.074989 0.000000 8 H 1.073304 1.824772 0.000000 9 H 4.897571 5.124099 5.341144 0.000000 10 C 4.363813 4.706525 4.897571 1.073304 0.000000 11 H 4.706525 5.249629 5.124099 1.824772 1.074989 12 C 3.752556 3.936653 4.523028 2.091263 1.315978 13 H 3.854271 3.738612 4.693585 2.416145 2.073145 14 C 3.606862 3.928753 4.476541 3.486618 2.506444 15 H 3.978625 4.536974 4.684310 3.705519 2.634512 16 H 4.499107 4.673725 5.438985 4.083329 3.175903 11 12 13 14 15 11 H 0.000000 12 C 2.093262 0.000000 13 H 3.043396 1.077242 0.000000 14 C 2.767309 1.508227 2.196316 0.000000 15 H 2.446916 2.138086 3.073714 1.084965 0.000000 16 H 3.475702 2.130669 2.553392 1.086959 1.751232 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): 5.7049609 2.2007942 1.7904620 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 218.7998604324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691663293 A.U. after 10 cycles Convg = 0.2977D-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= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.71D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-15 1.49D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006807 0.000017263 0.000000308 2 1 0.000002768 -0.000001693 0.000029332 3 1 -0.000011825 -0.000020578 -0.000007127 4 6 0.000191082 -0.000290540 -0.000102136 5 1 0.000011501 -0.000026827 -0.000305719 6 6 -0.000152172 0.000283501 0.000059738 7 1 -0.000014200 0.000035284 0.000322599 8 1 0.000000975 0.000003590 -0.000015862 9 1 -0.000000975 0.000003590 0.000015862 10 6 0.000152170 0.000283502 -0.000059738 11 1 0.000014200 0.000035284 -0.000322599 12 6 -0.000191080 -0.000290541 0.000102136 13 1 -0.000011501 -0.000026827 0.000305719 14 6 -0.000006807 0.000017263 -0.000000308 15 1 -0.000002768 -0.000001694 -0.000029332 16 1 0.000011825 -0.000020578 0.000007127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322599 RMS 0.000135459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733348 1.080044 -0.252308 2 1 0 0.743874 1.080327 -1.337186 3 1 0 1.210303 1.998837 0.078946 4 6 0 1.510630 -0.101856 0.270817 5 1 0 1.540402 -0.194992 1.343214 6 6 0 2.128394 -0.989797 -0.478039 7 1 0 2.117287 -0.933015 -1.551063 8 1 0 2.669035 -1.812742 -0.050950 9 1 0 -2.669027 -1.812764 0.050948 10 6 0 -2.128388 -0.989810 0.478040 11 1 0 -2.117281 -0.933028 1.551058 12 6 0 -1.510630 -0.101865 -0.270817 13 1 0 -1.540401 -0.195002 -1.343216 14 6 0 -0.733355 1.080039 0.252308 15 1 0 -0.743881 1.080323 1.337186 16 1 0 -1.210315 1.998830 -0.078947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084929 0.000000 3 H 1.086921 1.751185 0.000000 4 C 1.508215 2.138023 2.130709 0.000000 5 H 2.196074 3.073344 2.553473 1.076846 0.000000 6 C 2.506262 2.634473 3.175698 1.315621 2.072296 7 H 2.766669 2.446539 3.474954 2.092392 3.042090 8 H 3.486493 3.705468 4.083247 2.091069 2.415496 9 H 4.476210 4.684526 5.438592 4.521624 4.691101 10 C 3.606555 3.978744 4.498682 3.751514 3.852309 11 H 3.928190 4.536713 4.672875 3.935938 3.737184 12 C 2.536275 2.759984 3.455251 3.069427 3.452907 13 H 2.825908 2.616183 3.794977 3.452907 4.087573 14 C 1.551082 2.169953 2.156861 2.536275 2.825908 15 H 2.169953 3.060340 2.499134 2.759983 2.616183 16 H 2.156861 2.499134 2.425762 3.455251 3.794976 6 7 8 9 10 6 C 0.000000 7 H 1.074583 0.000000 8 H 1.073282 1.824468 0.000000 9 H 4.896157 5.123397 5.339035 0.000000 10 C 4.362829 4.705979 4.896153 1.073290 0.000000 11 H 4.705977 5.249259 5.123392 1.824470 1.074577 12 C 3.751515 3.935940 4.521619 2.091074 1.315620 13 H 3.852310 3.737184 4.691096 2.415500 2.072298 14 C 3.606555 3.928192 4.476205 3.486500 2.506262 15 H 3.978744 4.536716 4.684521 3.705475 2.634472 16 H 4.498683 4.672877 5.438586 4.083253 3.175698 11 12 13 14 15 11 H 0.000000 12 C 2.092387 0.000000 13 H 3.042087 1.076847 0.000000 14 C 2.766666 1.508215 2.196076 0.000000 15 H 2.446539 2.138023 3.073345 1.084929 0.000000 16 H 3.474952 2.130709 2.553474 1.086921 1.751184 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): 5.7051073 2.2018703 1.7910077 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 218.8300729541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691664253 A.U. after 8 cycles Convg = 0.2395D-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= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-10 3.71D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-15 1.49D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 56.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001561 -0.000007784 0.000005574 2 1 0.000000907 0.000000581 0.000000791 3 1 0.000000126 -0.000001233 0.000001799 4 6 -0.000004036 -0.000016776 -0.000007169 5 1 -0.000004124 -0.000005078 -0.000000091 6 6 0.000040850 0.000027172 -0.000019777 7 1 0.000007544 0.000005497 0.000003200 8 1 0.000005901 -0.000002385 -0.000000124 9 1 -0.000003059 0.000001939 0.000002308 10 6 -0.000043765 0.000022594 0.000013624 11 1 -0.000007544 0.000005649 0.000000960 12 6 0.000004051 -0.000016815 0.000005714 13 1 0.000004149 -0.000004988 0.000001319 14 6 -0.000001562 -0.000007674 -0.000005764 15 1 -0.000000900 0.000000604 -0.000000592 16 1 -0.000000099 -0.000001304 -0.000001773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043765 RMS 0.000011748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0000817519 Magnitude of analytic gradient = 0.0000813930 Magnitude of difference = 0.0000019958 Angle between gradients (degrees)= 1.3790 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31491 NET REACTION COORDINATE UP TO THIS POINT = 14.45389 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000816 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31433 3 -0.00465 0.62856 4 -0.00964 0.94279 5 -0.01551 1.25700 6 -0.02165 1.57119 7 -0.02766 1.88536 8 -0.03323 2.19947 9 -0.03821 2.51348 10 -0.04254 2.82739 11 -0.04628 3.14128 12 -0.04953 3.45530 13 -0.05238 3.76945 14 -0.05490 4.08368 15 -0.05711 4.39794 16 -0.05906 4.71223 17 -0.06078 5.02651 18 -0.06230 5.34080 19 -0.06363 5.65509 20 -0.06480 5.96938 21 -0.06583 6.28367 22 -0.06674 6.59796 23 -0.06753 6.91227 24 -0.06823 7.22658 25 -0.06883 7.54091 26 -0.06935 7.85520 27 -0.06980 8.16952 28 -0.07018 8.48377 29 -0.07050 8.79802 30 -0.07077 9.11222 31 -0.07098 9.42634 32 -0.07117 9.74038 33 -0.07132 10.05435 34 -0.07145 10.36828 35 -0.07156 10.68239 36 -0.07167 10.99655 37 -0.07176 11.31070 38 -0.07185 11.62482 39 -0.07193 11.93891 40 -0.07201 12.25348 41 -0.07208 12.56772 42 -0.07215 12.88192 43 -0.07221 13.19607 44 -0.07226 13.51029 45 -0.07230 13.82466 46 -0.07233 14.13898 47 -0.07234 14.45389 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733348 1.080044 -0.252308 2 1 0 0.743874 1.080327 -1.337186 3 1 0 1.210303 1.998837 0.078946 4 6 0 1.510630 -0.101856 0.270817 5 1 0 1.540402 -0.194992 1.343214 6 6 0 2.128394 -0.989797 -0.478039 7 1 0 2.117287 -0.933015 -1.551063 8 1 0 2.669035 -1.812742 -0.050950 9 1 0 -2.669027 -1.812764 0.050948 10 6 0 -2.128388 -0.989810 0.478040 11 1 0 -2.117281 -0.933028 1.551058 12 6 0 -1.510630 -0.101865 -0.270817 13 1 0 -1.540401 -0.195002 -1.343216 14 6 0 -0.733355 1.080039 0.252308 15 1 0 -0.743881 1.080323 1.337186 16 1 0 -1.210315 1.998830 -0.078947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084929 0.000000 3 H 1.086921 1.751185 0.000000 4 C 1.508215 2.138023 2.130709 0.000000 5 H 2.196074 3.073344 2.553473 1.076846 0.000000 6 C 2.506262 2.634473 3.175698 1.315621 2.072296 7 H 2.766669 2.446539 3.474954 2.092392 3.042090 8 H 3.486493 3.705468 4.083247 2.091069 2.415496 9 H 4.476210 4.684526 5.438592 4.521624 4.691101 10 C 3.606555 3.978744 4.498682 3.751514 3.852309 11 H 3.928190 4.536713 4.672875 3.935938 3.737184 12 C 2.536275 2.759984 3.455251 3.069427 3.452907 13 H 2.825908 2.616183 3.794977 3.452907 4.087573 14 C 1.551082 2.169953 2.156861 2.536275 2.825908 15 H 2.169953 3.060340 2.499134 2.759983 2.616183 16 H 2.156861 2.499134 2.425762 3.455251 3.794976 6 7 8 9 10 6 C 0.000000 7 H 1.074583 0.000000 8 H 1.073282 1.824468 0.000000 9 H 4.896157 5.123397 5.339035 0.000000 10 C 4.362829 4.705979 4.896153 1.073290 0.000000 11 H 4.705977 5.249259 5.123392 1.824470 1.074577 12 C 3.751515 3.935940 4.521619 2.091074 1.315620 13 H 3.852310 3.737184 4.691096 2.415500 2.072298 14 C 3.606555 3.928192 4.476205 3.486500 2.506262 15 H 3.978744 4.536716 4.684521 3.705475 2.634472 16 H 4.498683 4.672877 5.438586 4.083253 3.175698 11 12 13 14 15 11 H 0.000000 12 C 2.092387 0.000000 13 H 3.042087 1.076847 0.000000 14 C 2.766666 1.508215 2.196076 0.000000 15 H 2.446539 2.138023 3.073345 1.084929 0.000000 16 H 3.474952 2.130709 2.553474 1.086921 1.751184 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): 5.7051073 2.2018703 1.7910077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04810 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75845 -0.75501 -0.64690 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59836 -0.55395 -0.52316 -0.50032 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35772 Alpha virt. eigenvalues -- 0.19075 0.19597 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32492 0.33130 0.35812 0.36385 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43958 0.50101 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84700 0.90398 0.93233 Alpha virt. eigenvalues -- 0.94701 0.94796 1.01732 1.02437 1.05225 Alpha virt. eigenvalues -- 1.08840 1.09194 1.12127 1.12278 1.14939 Alpha virt. eigenvalues -- 1.19770 1.22973 1.27960 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35043 1.37237 1.40348 1.40373 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48756 1.62206 1.62850 1.65961 Alpha virt. eigenvalues -- 1.72734 1.77106 1.97781 2.18739 2.25876 Alpha virt. eigenvalues -- 2.48884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458834 0.391211 0.387699 0.267382 -0.041281 -0.078366 2 H 0.391211 0.500920 -0.023234 -0.050447 0.002268 0.001949 3 H 0.387699 -0.023234 0.503916 -0.048755 -0.000203 0.000600 4 C 0.267382 -0.050447 -0.048755 5.266846 0.398168 0.548921 5 H -0.041281 0.002268 -0.000203 0.398168 0.461295 -0.040249 6 C -0.078366 0.001949 0.000600 0.548921 -0.040249 5.187321 7 H -0.001972 0.002360 0.000077 -0.055036 0.002329 0.399966 8 H 0.002629 0.000056 -0.000064 -0.051152 -0.002167 0.396368 9 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000005 10 C 0.000824 0.000086 -0.000049 0.000718 0.000054 -0.000061 11 H 0.000000 0.000004 0.000000 0.000031 0.000029 0.000000 12 C -0.090591 -0.001295 0.003922 0.001659 0.000176 0.000718 13 H -0.000367 0.001947 -0.000026 0.000176 0.000018 0.000054 14 C 0.248152 -0.041211 -0.044979 -0.090591 -0.000367 0.000824 15 H -0.041211 0.002906 -0.001246 -0.001295 0.001947 0.000086 16 H -0.044979 -0.001246 -0.001428 0.003922 -0.000026 -0.000049 7 8 9 10 11 12 1 C -0.001972 0.002629 -0.000071 0.000824 0.000000 -0.090591 2 H 0.002360 0.000056 0.000001 0.000086 0.000004 -0.001295 3 H 0.000077 -0.000064 0.000001 -0.000049 0.000000 0.003922 4 C -0.055036 -0.051152 0.000006 0.000718 0.000031 0.001659 5 H 0.002329 -0.002167 0.000001 0.000054 0.000029 0.000176 6 C 0.399966 0.396368 0.000005 -0.000061 0.000000 0.000718 7 H 0.471945 -0.021816 0.000000 0.000000 0.000000 0.000031 8 H -0.021816 0.467259 0.000000 0.000005 0.000000 0.000006 9 H 0.000000 0.000000 0.467260 0.396367 -0.021816 -0.051152 10 C 0.000000 0.000005 0.396367 5.187321 0.399967 0.548920 11 H 0.000000 0.000000 -0.021816 0.399967 0.471944 -0.055036 12 C 0.000031 0.000006 -0.051152 0.548920 -0.055036 5.266846 13 H 0.000029 0.000001 -0.002167 -0.040249 0.002329 0.398168 14 C 0.000000 -0.000071 0.002629 -0.078367 -0.001972 0.267382 15 H 0.000004 0.000001 0.000056 0.001949 0.002360 -0.050447 16 H 0.000000 0.000001 -0.000064 0.000600 0.000077 -0.048755 13 14 15 16 1 C -0.000367 0.248152 -0.041211 -0.044979 2 H 0.001947 -0.041211 0.002906 -0.001246 3 H -0.000026 -0.044979 -0.001246 -0.001428 4 C 0.000176 -0.090591 -0.001295 0.003922 5 H 0.000018 -0.000367 0.001947 -0.000026 6 C 0.000054 0.000824 0.000086 -0.000049 7 H 0.000029 0.000000 0.000004 0.000000 8 H 0.000001 -0.000071 0.000001 0.000001 9 H -0.002167 0.002629 0.000056 -0.000064 10 C -0.040249 -0.078367 0.001949 0.000600 11 H 0.002329 -0.001972 0.002360 0.000077 12 C 0.398168 0.267382 -0.050447 -0.048755 13 H 0.461295 -0.041281 0.002268 -0.000203 14 C -0.041281 5.458835 0.391211 0.387699 15 H 0.002268 0.391211 0.500920 -0.023234 16 H -0.000203 0.387699 -0.023234 0.503916 Mulliken atomic charges: 1 1 C -0.457891 2 H 0.213726 3 H 0.223769 4 C -0.190554 5 H 0.218009 6 C -0.418087 7 H 0.202082 8 H 0.208946 9 H 0.208944 10 C -0.418087 11 H 0.202083 12 C -0.190553 13 H 0.218008 14 C -0.457891 15 H 0.213726 16 H 0.223769 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020396 4 C 0.027455 6 C -0.007058 10 C -0.007059 12 C 0.027455 14 C -0.020397 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.101301 2 H -0.020466 3 H -0.042345 4 C 0.012566 5 H 0.013362 6 C -0.132776 7 H 0.035479 8 H 0.032880 9 H 0.032879 10 C -0.132775 11 H 0.035480 12 C 0.012566 13 H 0.013361 14 C 0.101301 15 H -0.020466 16 H -0.042345 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038490 2 H 0.000000 3 H 0.000000 4 C 0.025927 5 H 0.000000 6 C -0.064417 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.064417 11 H 0.000000 12 C 0.025927 13 H 0.000000 14 C 0.038489 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.6340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8336 YY= -38.3572 ZZ= -36.2951 XY= 0.0000 XZ= 0.1909 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0050 YY= 0.4715 ZZ= 2.5336 XY= 0.0000 XZ= 0.1909 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.8372 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2013 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.0588 YYZ= 0.0000 XYZ= 0.7265 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.9101 YYYY= -251.7793 ZZZZ= -100.7166 XXXY= -0.0010 XXXZ= 38.2013 YYYX= -0.0005 YYYZ= 0.0001 ZZZX= 31.9293 ZZZY= 0.0001 XXYY= -133.8201 XXZZ= -120.4715 YYZZ= -62.2627 XXYZ= 0.0000 YYXZ= 13.5335 ZZXY= -0.0002 N-N= 2.188300729541D+02 E-N=-9.759136229585D+02 KE= 2.312795863499D+02 Exact polarizability: 51.788 0.000 60.102 -8.709 0.000 56.217 Approx polarizability: 37.990 0.000 50.695 -6.569 0.000 52.381 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001561 -0.000007784 0.000005574 2 1 0.000000907 0.000000581 0.000000791 3 1 0.000000126 -0.000001233 0.000001799 4 6 -0.000004036 -0.000016776 -0.000007169 5 1 -0.000004124 -0.000005078 -0.000000091 6 6 0.000040850 0.000027172 -0.000019777 7 1 0.000007544 0.000005497 0.000003200 8 1 0.000005901 -0.000002385 -0.000000124 9 1 -0.000003059 0.000001939 0.000002308 10 6 -0.000043765 0.000022594 0.000013624 11 1 -0.000007544 0.000005649 0.000000960 12 6 0.000004051 -0.000016815 0.000005714 13 1 0.000004149 -0.000004988 0.000001319 14 6 -0.000001562 -0.000007674 -0.000005764 15 1 -0.000000900 0.000000604 -0.000000592 16 1 -0.000000099 -0.000001304 -0.000001773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043765 RMS 0.000011748 This type of calculation cannot be archived. THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 13 minutes 31.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 19:26:20 2011.