Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90610/Gau-13715.inp" -scrdir="/home/scan-user-1/run/90610/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6720202.cx1b/rwf ---------------------------------------------------------------------- # irc=(forward,maxpoints=300,calcall) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=3,38=1,42=300,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,13=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=4,14=-1,18=10,22=1,26=3,42=300,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=3,42=300,44=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; 99/5=20/99; ----------- ts_opt_631g ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4463 -1.4373 0.48942 C 0.44768 1.43708 0.4895 C -1.57715 -0.69235 -0.22712 H -1.47461 -1.2355 -1.15984 H -2.07634 -1.23476 0.57078 C -1.57661 0.6935 -0.22746 H -1.47337 1.2362 -1.16036 H -2.07518 1.23676 0.57024 H 0.39525 2.51745 0.37863 H 0.39296 -2.51762 0.37855 C 1.32332 0.70305 -0.28968 H 1.87151 1.21242 -1.08099 C 1.32266 -0.70413 -0.28969 H 1.8702 -1.21402 -1.0811 H 0.12569 -1.06871 1.45713 H 0.12667 1.06867 1.45716 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 = 300 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446295 -1.437296 0.489416 2 6 0 0.447680 1.437076 0.489504 3 6 0 -1.577147 -0.692350 -0.227123 4 1 0 -1.474612 -1.235499 -1.159835 5 1 0 -2.076341 -1.234755 0.570779 6 6 0 -1.576606 0.693504 -0.227464 7 1 0 -1.473366 1.236198 -1.160361 8 1 0 -2.075178 1.236760 0.570239 9 1 0 0.395248 2.517446 0.378632 10 1 0 0.392964 -2.517618 0.378549 11 6 0 1.323322 0.703048 -0.289683 12 1 0 1.871512 1.212422 -1.080985 13 6 0 1.322659 -0.704131 -0.289685 14 1 0 1.870204 -1.214021 -1.081099 15 1 0 0.125685 -1.068713 1.457131 16 1 0 0.126671 1.068672 1.457155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874372 0.000000 3 C 2.272155 3.024555 0.000000 4 H 2.539810 3.682144 1.084194 0.000000 5 H 2.532061 3.676407 1.086299 1.832240 0.000000 6 C 3.024294 2.272592 1.385854 2.144941 2.145952 7 H 3.681635 2.540241 2.144994 2.471697 3.076692 8 H 3.676266 2.532086 2.145993 3.076670 2.471515 9 H 3.956623 1.087309 3.815766 4.466302 4.497186 10 H 1.087305 3.956629 2.753140 2.738301 2.789293 11 C 2.440747 1.382996 3.219281 3.513341 4.006642 12 H 3.393878 2.131714 4.031189 4.146695 4.929761 13 C 1.382947 2.440797 2.900505 2.977287 3.546147 14 H 2.131639 3.393919 3.589658 3.345812 4.278358 15 H 1.084028 2.705358 2.424458 3.072015 2.379519 16 H 2.705283 1.084028 2.973380 3.836919 3.308278 6 7 8 9 10 6 C 0.000000 7 H 1.084192 0.000000 8 H 1.086292 1.832254 0.000000 9 H 2.753602 2.738944 2.789243 0.000000 10 H 3.815464 4.465710 4.497091 5.035065 0.000000 11 C 2.900611 2.977212 3.546000 2.144763 3.418302 12 H 3.589887 3.345904 4.278258 2.452127 4.269607 13 C 3.219160 3.512935 4.006473 3.418376 2.144669 14 H 4.030861 4.146000 4.929430 4.269679 2.451974 15 H 2.973393 3.836775 3.308411 3.754512 1.825953 16 H 2.424839 3.072389 2.379709 1.826004 3.754435 11 12 13 14 15 11 C 0.000000 12 H 1.089097 0.000000 13 C 1.407179 2.144894 0.000000 14 H 2.144895 2.426443 1.089096 0.000000 15 H 2.761310 3.833213 2.148728 3.083354 0.000000 16 H 2.148743 3.083389 2.761280 3.833188 2.137385 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): 4.3408991 3.4573613 2.2550827 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9781947743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896503 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-01 1.49D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.81D-03 2.72D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.11D-08 4.29D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.67D-11 1.04D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.55D-14 3.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18529 -10.18527 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80028 -0.73937 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51483 -0.48498 -0.45845 -0.42158 Alpha occ. eigenvalues -- -0.40127 -0.39988 -0.36126 -0.35001 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21898 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10978 0.12511 Alpha virt. eigenvalues -- 0.14389 0.14673 0.15217 0.17257 0.20357 Alpha virt. eigenvalues -- 0.20554 0.23970 0.25001 0.29352 0.32429 Alpha virt. eigenvalues -- 0.36492 0.43184 0.46595 0.50500 0.52399 Alpha virt. eigenvalues -- 0.55562 0.57717 0.58424 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64312 0.65792 0.67236 0.67547 0.73025 Alpha virt. eigenvalues -- 0.74532 0.82097 0.85463 0.86433 0.86463 Alpha virt. eigenvalues -- 0.86722 0.88482 0.89380 0.93857 0.95403 Alpha virt. eigenvalues -- 0.96125 0.98969 1.00748 1.05956 1.07020 Alpha virt. eigenvalues -- 1.11167 1.16094 1.23215 1.28860 1.38656 Alpha virt. eigenvalues -- 1.39798 1.49551 1.52968 1.60931 1.61219 Alpha virt. eigenvalues -- 1.73963 1.76502 1.82975 1.92168 1.93230 Alpha virt. eigenvalues -- 1.96102 1.97568 1.99293 2.03555 2.05341 Alpha virt. eigenvalues -- 2.09046 2.13044 2.19539 2.19768 2.25206 Alpha virt. eigenvalues -- 2.27796 2.27841 2.43204 2.52867 2.57668 Alpha virt. eigenvalues -- 2.60465 2.60929 2.67136 2.70080 2.87027 Alpha virt. eigenvalues -- 3.05015 4.12013 4.22899 4.27925 4.28732 Alpha virt. eigenvalues -- 4.43245 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097576 -0.030618 0.090545 -0.007002 -0.008627 -0.014193 2 C -0.030618 5.097578 -0.014180 0.000601 0.000867 0.090527 3 C 0.090545 -0.014180 5.022945 0.382185 0.376832 0.570387 4 H -0.007002 0.000601 0.382185 0.553324 -0.042359 -0.034311 5 H -0.008627 0.000867 0.376832 -0.042359 0.570651 -0.038190 6 C -0.014193 0.090527 0.570387 -0.034311 -0.038190 5.022911 7 H 0.000600 -0.006989 -0.034310 -0.007942 0.004830 0.382182 8 H 0.000868 -0.008621 -0.038191 0.004829 -0.008126 0.376836 9 H 0.000390 0.362275 0.000937 -0.000023 -0.000025 -0.004589 10 H 0.362271 0.000390 -0.004594 -0.000781 0.000387 0.000938 11 C -0.043056 0.564621 -0.022190 0.000448 0.000523 -0.013570 12 H 0.006656 -0.059611 -0.000100 -0.000006 0.000006 0.000600 13 C 0.564628 -0.043055 -0.013596 -0.002516 0.000310 -0.022207 14 H -0.059615 0.006656 0.000600 0.000399 -0.000044 -0.000101 15 H 0.370669 0.005835 -0.013434 0.000917 -0.002768 -0.006335 16 H 0.005836 0.370662 -0.006332 -0.000001 0.000433 -0.013416 7 8 9 10 11 12 1 C 0.000600 0.000868 0.000390 0.362271 -0.043056 0.006656 2 C -0.006989 -0.008621 0.362275 0.000390 0.564621 -0.059611 3 C -0.034310 -0.038191 0.000937 -0.004594 -0.022190 -0.000100 4 H -0.007942 0.004829 -0.000023 -0.000781 0.000448 -0.000006 5 H 0.004830 -0.008126 -0.000025 0.000387 0.000523 0.000006 6 C 0.382182 0.376836 -0.004589 0.000938 -0.013570 0.000600 7 H 0.553316 -0.042359 -0.000779 -0.000024 -0.002511 0.000399 8 H -0.042359 0.570637 0.000387 -0.000025 0.000308 -0.000044 9 H -0.000779 0.000387 0.573353 -0.000007 -0.026897 -0.007312 10 H -0.000024 -0.000025 -0.000007 0.573374 0.005470 -0.000159 11 C -0.002511 0.000308 -0.026897 0.005470 4.789007 0.369497 12 H 0.000399 -0.000044 -0.007312 -0.000159 0.369497 0.617461 13 C 0.000449 0.000523 0.005469 -0.026900 0.546338 -0.045303 14 H -0.000006 0.000006 -0.000159 -0.007316 -0.045303 -0.008009 15 H -0.000001 0.000433 -0.000092 -0.043184 -0.013390 -0.000012 16 H 0.000916 -0.002765 -0.043181 -0.000092 -0.029608 0.005451 13 14 15 16 1 C 0.564628 -0.059615 0.370669 0.005836 2 C -0.043055 0.006656 0.005835 0.370662 3 C -0.013596 0.000600 -0.013434 -0.006332 4 H -0.002516 0.000399 0.000917 -0.000001 5 H 0.000310 -0.000044 -0.002768 0.000433 6 C -0.022207 -0.000101 -0.006335 -0.013416 7 H 0.000449 -0.000006 -0.000001 0.000916 8 H 0.000523 0.000006 0.000433 -0.002765 9 H 0.005469 -0.000159 -0.000092 -0.043181 10 H -0.026900 -0.007316 -0.043184 -0.000092 11 C 0.546338 -0.045303 -0.013390 -0.029608 12 H -0.045303 -0.008009 -0.000012 0.005451 13 C 4.789028 0.369504 -0.029606 -0.013389 14 H 0.369504 0.617467 0.005452 -0.000012 15 H -0.029606 0.005452 0.564551 0.005132 16 H -0.013389 -0.000012 0.005132 0.564544 Mulliken charges: 1 1 C -0.336927 2 C -0.336937 3 C -0.297503 4 H 0.152239 5 H 0.145300 6 C -0.297470 7 H 0.152230 8 H 0.145304 9 H 0.140253 10 H 0.140250 11 C -0.079689 12 H 0.120487 13 C -0.079675 14 H 0.120482 15 H 0.155832 16 H 0.155822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040845 2 C -0.040861 3 C 0.000037 6 C 0.000065 11 C 0.040798 13 C 0.040807 APT charges: 1 1 C -0.833057 2 C -0.833002 3 C -0.890787 4 H 0.406655 5 H 0.465752 6 C -0.890623 7 H 0.406604 8 H 0.465709 9 H 0.526330 10 H 0.526293 11 C -0.488959 12 H 0.485011 13 C -0.488838 14 H 0.484961 15 H 0.328998 16 H 0.328954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022234 2 C 0.022282 3 C -0.018380 6 C -0.018310 11 C -0.003948 13 C -0.003877 Electronic spatial extent (au): = 615.2226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3946 Y= 0.0002 Z= 0.0062 Tot= 0.3947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6363 YY= -35.6296 ZZ= -36.6990 XY= 0.0025 XZ= -2.5902 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9814 YY= 2.0254 ZZ= 0.9560 XY= 0.0025 XZ= -2.5902 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6399 YYY= 0.0023 ZZZ= 0.1696 XYY= -1.1175 XXY= -0.0005 XXZ= -1.8817 XZZ= -1.1893 YZZ= 0.0001 YYZ= -1.1640 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2835 YYYY= -313.5929 ZZZZ= -102.5692 XXXY= 0.0145 XXXZ= -16.8152 YYYX= 0.0098 YYYZ= 0.0078 ZZZX= -2.7292 ZZZY= 0.0003 XXYY= -122.3055 XXZZ= -82.8259 YYZZ= -71.9570 XXYZ= 0.0025 YYXZ= -4.1432 ZZXY= 0.0001 N-N= 2.239781947743D+02 E-N=-9.900812052216D+02 KE= 2.321601060633D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.587 0.005 137.827 -12.379 0.008 74.217 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 -0.000033656 -0.000064819 0.000066971 2 6 -0.000008222 0.000026790 0.000021326 3 6 -0.000038529 -0.000070796 -0.000022488 4 1 0.000008050 -0.000010021 0.000004620 5 1 0.000018067 -0.000009651 -0.000005976 6 6 -0.000021571 0.000079012 0.000002507 7 1 0.000010823 0.000008508 0.000005190 8 1 0.000007884 0.000008150 -0.000008583 9 1 0.000003383 -0.000000768 -0.000003432 10 1 -0.000002306 -0.000004759 -0.000004784 11 6 0.000008507 0.000012637 -0.000021223 12 1 -0.000003776 0.000013248 0.000008883 13 6 0.000024957 0.000019337 -0.000057016 14 1 0.000006948 -0.000010381 0.000012456 15 1 0.000014266 0.000012251 0.000002340 16 1 0.000005177 -0.000008740 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079012 RMS 0.000025773 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 0.2870 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 0.437216 -1.443576 0.499050 2 6 0 0.438601 1.443359 0.499138 3 6 0 -1.625256 -0.686824 -0.229625 4 1 0 -1.495886 -1.237495 -1.154645 5 1 0 -2.099816 -1.237283 0.577904 6 6 0 -1.624712 0.688017 -0.229970 7 1 0 -1.494647 1.238197 -1.155183 8 1 0 -2.098633 1.239314 0.577357 9 1 0 0.379792 2.522846 0.385869 10 1 0 0.377500 -2.523008 0.385778 11 6 0 1.295663 0.706691 -0.284426 12 1 0 1.838701 1.211898 -1.082001 13 6 0 1.294998 -0.707750 -0.284430 14 1 0 1.837393 -1.213467 -1.082117 15 1 0 0.088330 -1.066909 1.453679 16 1 0 0.089316 1.066897 1.453703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.886935 0.000000 3 C 2.314613 3.054223 0.000000 4 H 2.552266 3.696514 1.084268 0.000000 5 H 2.546627 3.692642 1.086424 1.834792 0.000000 6 C 3.053965 2.315037 1.374841 2.139911 2.141300 7 H 3.696010 2.552707 2.139958 2.475693 3.081854 8 H 3.692501 2.546627 2.141334 3.081837 2.476597 9 H 3.968452 1.087006 3.834193 4.475659 4.508205 10 H 1.087001 3.968457 2.785916 2.745000 2.797695 11 C 2.444261 1.375212 3.236766 3.511394 4.006486 12 H 3.393439 2.124584 4.041125 4.138149 4.926022 13 C 1.375162 2.444313 2.920843 2.971016 3.542427 14 H 2.124508 3.393481 3.604724 3.334155 4.272921 15 H 1.083936 2.708373 2.431944 3.056500 2.363047 16 H 2.708297 1.083936 2.974708 3.824470 3.296751 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.086419 1.834801 0.000000 9 H 2.786376 2.745666 2.797627 0.000000 10 H 3.833886 4.475060 4.508104 5.045855 0.000000 11 C 2.920942 2.970950 3.542260 2.141620 3.423910 12 H 3.604946 3.334255 4.272800 2.449825 4.270716 13 C 3.236639 3.510988 4.006303 3.423982 2.141529 14 H 4.040788 4.137449 4.925676 4.270786 2.449675 15 H 2.974718 3.824328 3.296879 3.756529 1.828731 16 H 2.432323 3.056888 2.363225 1.828780 3.756452 11 12 13 14 15 11 C 0.000000 12 H 1.089151 0.000000 13 C 1.414441 2.148670 0.000000 14 H 2.148671 2.425365 1.089149 0.000000 15 H 2.761217 3.832288 2.146175 3.083985 0.000000 16 H 2.146186 3.084018 2.761185 3.832259 2.133806 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): 4.3191989 3.4097285 2.2317709 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4693902218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.052538 0.000020 0.007344 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544289602 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.83D-02 1.44D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.30D-03 2.63D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D-05 1.83D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.26D-08 4.80D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.73D-11 1.12D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.38D-14 3.47D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.003711906 -0.001440017 0.001691505 2 6 0.003737525 0.001398082 0.001645912 3 6 -0.004387311 0.000178881 -0.001440816 4 1 0.000065768 0.000099792 0.000192867 5 1 0.000131646 0.000081509 -0.000110099 6 6 -0.004368829 -0.000167010 -0.001416477 7 1 0.000068232 -0.000101389 0.000192970 8 1 0.000121672 -0.000083175 -0.000112964 9 1 0.000273486 0.000102791 0.000067372 10 1 0.000267687 -0.000108561 0.000065862 11 6 0.000249462 0.000629232 0.000029613 12 1 -0.000055080 -0.000004616 -0.000033297 13 6 0.000265754 -0.000596680 -0.000006732 14 1 -0.000044346 0.000007629 -0.000029773 15 1 -0.000014324 -0.000094341 -0.000366514 16 1 -0.000023248 0.000097873 -0.000369429 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387311 RMS 0.001301906 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004921 at pt 1 Maximum DWI gradient std dev = 0.052352758 at pt 21 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 0.28694 # 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 0.455954 -1.450288 0.505171 2 6 0 0.457299 1.450007 0.505193 3 6 0 -1.645760 -0.682540 -0.236230 4 1 0 -1.491064 -1.238875 -1.153730 5 1 0 -2.097937 -1.239230 0.579619 6 6 0 -1.645174 0.683784 -0.236509 7 1 0 -1.489828 1.239616 -1.154203 8 1 0 -2.096867 1.241221 0.579091 9 1 0 0.394969 2.528855 0.390039 10 1 0 0.392627 -2.529077 0.389994 11 6 0 1.296406 0.710020 -0.283612 12 1 0 1.836168 1.211692 -1.085610 13 6 0 1.295743 -0.711067 -0.283638 14 1 0 1.834996 -1.213213 -1.085681 15 1 0 0.081233 -1.066673 1.446638 16 1 0 0.082077 1.066687 1.446582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.900295 0.000000 3 C 2.357184 3.085502 0.000000 4 H 2.566618 3.711904 1.084087 0.000000 5 H 2.563678 3.710359 1.086268 1.836517 0.000000 6 C 3.085303 2.357459 1.366324 2.135805 2.137532 7 H 3.711492 2.566937 2.135807 2.478491 3.085549 8 H 3.710334 2.563751 2.137546 3.085537 2.480452 9 H 3.981276 1.086766 3.856144 4.487330 4.522056 10 H 1.086766 3.981276 2.820793 2.756084 2.811151 11 C 2.448564 1.368903 3.255427 3.510738 4.008280 12 H 3.394365 2.118662 4.053812 4.132844 4.925159 13 C 1.368910 2.448567 2.942024 2.966806 3.541360 14 H 2.118672 3.394358 3.621994 3.326855 4.271049 15 H 1.083483 2.713194 2.441743 3.043630 2.351654 16 H 2.713153 1.083484 2.979442 3.814710 3.289581 6 7 8 9 10 6 C 0.000000 7 H 1.084086 0.000000 8 H 1.086262 1.836521 0.000000 9 H 2.821176 2.756679 2.811225 0.000000 10 H 3.855854 4.486783 4.522000 5.057933 0.000000 11 C 2.942074 2.966732 3.541289 2.138822 3.429622 12 H 3.622072 3.326821 4.270933 2.447348 4.272537 13 C 3.255276 3.510335 4.008183 3.429625 2.138822 14 H 4.053551 4.132254 4.924963 4.272529 2.447354 15 H 2.979525 3.814653 3.289853 3.760673 1.830870 16 H 2.441886 3.043825 2.351765 1.830880 3.760630 11 12 13 14 15 11 C 0.000000 12 H 1.089137 0.000000 13 C 1.421086 2.152259 0.000000 14 H 2.152259 2.424906 1.089136 0.000000 15 H 2.761711 3.831844 2.143676 3.083796 0.000000 16 H 2.143683 3.083805 2.761712 3.831843 2.133361 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): 4.2947607 3.3597659 2.2067831 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8834965471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000496 0.000000 -0.000156 Rot= 1.000000 0.000000 -0.000011 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545328481 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.33D-02 1.37D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.81D-03 2.25D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.46D-05 1.82D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.25D-08 5.01D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.71D-11 1.14D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.18D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.006517161 -0.002390033 0.002488752 2 6 0.006509913 0.002382193 0.002486901 3 6 -0.007398048 0.000844250 -0.002390332 4 1 0.000077125 0.000083460 0.000169940 5 1 0.000071242 0.000051751 -0.000070467 6 6 -0.007394371 -0.000835784 -0.002387021 7 1 0.000076571 -0.000082316 0.000170100 8 1 0.000070838 -0.000050839 -0.000068075 9 1 0.000491566 0.000190924 0.000137018 10 1 0.000492113 -0.000191473 0.000137420 11 6 0.000401037 0.001017241 0.000155388 12 1 -0.000054542 -0.000019307 -0.000087959 13 6 0.000400755 -0.001019782 0.000157971 14 1 -0.000054507 0.000019151 -0.000088280 15 1 -0.000103604 -0.000108666 -0.000405022 16 1 -0.000103250 0.000109231 -0.000406334 ------------------------------------------------------------------- Cartesian Forces: Max 0.007398048 RMS 0.002209795 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004940 at pt 14 Maximum DWI gradient std dev = 0.032889663 at pt 12 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 = 0.28688 NET REACTION COORDINATE UP TO THIS POINT = 0.57382 # 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 0.474548 -1.457099 0.511373 2 6 0 0.475883 1.456796 0.511387 3 6 0 -1.666427 -0.678915 -0.242770 4 1 0 -1.488209 -1.239806 -1.153099 5 1 0 -2.098273 -1.240590 0.580580 6 6 0 -1.665836 0.680184 -0.243038 7 1 0 -1.486989 1.240565 -1.153558 8 1 0 -2.097190 1.242579 0.580076 9 1 0 0.411894 2.535212 0.394784 10 1 0 0.409561 -2.535453 0.394749 11 6 0 1.297444 0.713037 -0.282992 12 1 0 1.834913 1.211283 -1.088665 13 6 0 1.296782 -0.714088 -0.283015 14 1 0 1.833741 -1.212805 -1.088736 15 1 0 0.075384 -1.067584 1.439930 16 1 0 0.076226 1.067606 1.439868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.913896 0.000000 3 C 2.399599 3.117612 0.000000 4 H 2.582653 3.728248 1.084001 0.000000 5 H 2.582842 3.729203 1.086221 1.837885 0.000000 6 C 3.117429 2.399842 1.359100 2.132165 2.134180 7 H 3.727870 2.582957 2.132167 2.480371 3.088208 8 H 3.729185 2.582888 2.134192 3.088202 2.483170 9 H 3.994504 1.086587 3.880271 4.500788 4.537856 10 H 1.086587 3.994503 2.857076 2.770570 2.828504 11 C 2.453093 1.363517 3.274702 3.511487 4.011646 12 H 3.395729 2.113624 4.067895 4.129785 4.926257 13 C 1.363520 2.453098 2.963691 2.964726 3.542513 14 H 2.113630 3.395724 3.640312 3.322682 4.271782 15 H 1.083177 2.719391 2.452844 3.032867 2.343757 16 H 2.719356 1.083176 2.986376 3.807240 3.285512 6 7 8 9 10 6 C 0.000000 7 H 1.084001 0.000000 8 H 1.086219 1.837889 0.000000 9 H 2.857430 2.771143 2.828557 0.000000 10 H 3.879995 4.500273 4.537805 5.070665 0.000000 11 C 2.963731 2.964665 3.542434 2.136328 3.435164 12 H 3.640384 3.322665 4.271664 2.445075 4.274362 13 C 3.274553 3.511110 4.011548 3.435169 2.136327 14 H 4.067635 4.129222 4.926060 4.274355 2.445079 15 H 2.986456 3.807196 3.285769 3.766392 1.832680 16 H 2.452967 3.033053 2.343842 1.832686 3.766353 11 12 13 14 15 11 C 0.000000 12 H 1.089142 0.000000 13 C 1.427125 2.155391 0.000000 14 H 2.155390 2.424088 1.089142 0.000000 15 H 2.762698 3.831836 2.141334 3.083352 0.000000 16 H 2.141340 3.083359 2.762700 3.831836 2.135190 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): 4.2696189 3.3086519 2.1810052 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2583076567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000503 0.000000 -0.000140 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546809468 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.84D-02 1.30D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.51D-03 2.12D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.42D-05 1.81D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.23D-08 5.04D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.66D-11 1.25D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.008245692 -0.003101101 0.003099076 2 6 0.008241918 0.003091399 0.003095321 3 6 -0.009441561 0.000976148 -0.003002681 4 1 0.000028009 0.000071142 0.000138900 5 1 -0.000029881 0.000037042 -0.000074166 6 6 -0.009439002 -0.000965035 -0.002998412 7 1 0.000027446 -0.000070383 0.000139098 8 1 -0.000029520 -0.000037155 -0.000073572 9 1 0.000693686 0.000255846 0.000200161 10 1 0.000693910 -0.000256635 0.000200472 11 6 0.000615195 0.001177307 0.000137568 12 1 -0.000014684 -0.000022220 -0.000092211 13 6 0.000615702 -0.001178700 0.000138429 14 1 -0.000014542 0.000022195 -0.000092128 15 1 -0.000096207 -0.000146243 -0.000408013 16 1 -0.000096161 0.000146394 -0.000407840 ------------------------------------------------------------------- Cartesian Forces: Max 0.009441561 RMS 0.002804875 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004126 at pt 28 Maximum DWI gradient std dev = 0.019146838 at pt 25 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 = 0.28690 NET REACTION COORDINATE UP TO THIS POINT = 0.86073 # 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 0.492938 -1.464016 0.517687 2 6 0 0.494266 1.463692 0.517694 3 6 0 -1.687251 -0.675992 -0.249267 4 1 0 -1.487539 -1.240415 -1.152907 5 1 0 -2.101160 -1.241554 0.580622 6 6 0 -1.686656 0.677285 -0.249528 7 1 0 -1.486332 1.241186 -1.153358 8 1 0 -2.100067 1.243545 0.580132 9 1 0 0.430837 2.541919 0.400242 10 1 0 0.428507 -2.542181 0.400214 11 6 0 1.298797 0.715722 -0.282593 12 1 0 1.835104 1.210808 -1.091000 13 6 0 1.298136 -0.716776 -0.282614 14 1 0 1.833935 -1.212332 -1.091070 15 1 0 0.071351 -1.069685 1.433986 16 1 0 0.072197 1.069715 1.433923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.927709 0.000000 3 C 2.441808 3.150476 0.000000 4 H 2.600610 3.745752 1.083985 0.000000 5 H 2.604380 3.749474 1.086231 1.838928 0.000000 6 C 3.150305 2.442025 1.353277 2.129159 2.131410 7 H 3.745400 2.600903 2.129160 2.481602 3.090098 8 H 3.749462 2.604406 2.131418 3.090093 2.485100 9 H 4.008138 1.086458 3.906803 4.516469 4.556118 10 H 1.086457 4.008135 2.894982 2.788908 2.850156 11 C 2.457868 1.359113 3.294611 3.513914 4.016936 12 H 3.397642 2.109430 4.083566 4.129441 4.929764 13 C 1.359114 2.457874 2.985852 2.965062 3.546235 14 H 2.109435 3.397638 3.659924 3.322169 4.275556 15 H 1.082976 2.726986 2.465972 3.025113 2.340422 16 H 2.726959 1.082976 2.996044 3.802784 3.285356 6 7 8 9 10 6 C 0.000000 7 H 1.083986 0.000000 8 H 1.086230 1.838931 0.000000 9 H 2.895313 2.789465 2.850194 0.000000 10 H 3.906538 4.515978 4.556070 5.084100 0.000000 11 C 2.985884 2.965011 3.546148 2.134154 3.440576 12 H 3.659989 3.322160 4.275433 2.442873 4.276349 13 C 3.294463 3.513556 4.016836 3.440580 2.134153 14 H 4.083309 4.128899 4.929566 4.276342 2.442878 15 H 2.996116 3.802743 3.285599 3.773796 1.834254 16 H 2.466084 3.025300 2.340493 1.834258 3.773765 11 12 13 14 15 11 C 0.000000 12 H 1.089155 0.000000 13 C 1.432499 2.158102 0.000000 14 H 2.158102 2.423141 1.089154 0.000000 15 H 2.764226 3.832366 2.139220 3.082687 0.000000 16 H 2.139225 3.082692 2.764231 3.832369 2.139400 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): 4.2436442 3.2563953 2.1544447 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5875457163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000525 0.000000 -0.000105 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548563786 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.68D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.46D-03 2.29D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.45D-05 1.76D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.25D-08 4.92D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.64D-11 1.37D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.82D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.009169206 -0.003508198 0.003425470 2 6 0.009166643 0.003498142 0.003422337 3 6 -0.010630951 0.000909945 -0.003330236 4 1 -0.000058836 0.000063382 0.000098877 5 1 -0.000161997 0.000029499 -0.000091232 6 6 -0.010628619 -0.000898330 -0.003326687 7 1 -0.000059345 -0.000062678 0.000099044 8 1 -0.000161629 -0.000029442 -0.000090712 9 1 0.000861173 0.000297808 0.000255087 10 1 0.000861292 -0.000298746 0.000255377 11 6 0.000826921 0.001179676 0.000086433 12 1 0.000044289 -0.000026660 -0.000078586 13 6 0.000827363 -0.001181134 0.000087334 14 1 0.000044486 0.000026565 -0.000078477 15 1 -0.000050108 -0.000192880 -0.000367140 16 1 -0.000049888 0.000193052 -0.000366889 ------------------------------------------------------------------- Cartesian Forces: Max 0.010630951 RMS 0.003136821 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003206 at pt 28 Maximum DWI gradient std dev = 0.013343652 at pt 25 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 = 0.28691 NET REACTION COORDINATE UP TO THIS POINT = 1.14763 # 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 0.511089 -1.470956 0.524024 2 6 0 0.512413 1.470612 0.524026 3 6 0 -1.708180 -0.673672 -0.255700 4 1 0 -1.489149 -1.240769 -1.153213 5 1 0 -2.106688 -1.242185 0.579767 6 6 0 -1.707581 0.674988 -0.255954 7 1 0 -1.487952 1.241552 -1.153657 8 1 0 -2.105586 1.244180 0.579288 9 1 0 0.451764 2.548890 0.406380 10 1 0 0.449435 -2.549175 0.406358 11 6 0 1.300467 0.718080 -0.282359 12 1 0 1.836663 1.210224 -1.092666 13 6 0 1.299807 -0.719137 -0.282378 14 1 0 1.835499 -1.211751 -1.092732 15 1 0 0.069179 -1.072974 1.428990 16 1 0 0.070031 1.073011 1.428929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.941568 0.000000 3 C 2.483703 3.183859 0.000000 4 H 2.620507 3.764434 1.084022 0.000000 5 H 2.628345 3.771215 1.086287 1.839721 0.000000 6 C 3.183698 2.483900 1.348659 2.126713 2.129147 7 H 3.764104 2.620792 2.126713 2.482321 3.091366 8 H 3.771207 2.628353 2.129153 3.091363 2.486366 9 H 4.022005 1.086371 3.935557 4.534423 4.576897 10 H 1.086371 4.022002 2.934474 2.811103 2.876118 11 C 2.462773 1.355578 3.315063 3.518158 4.024252 12 H 3.399935 2.105975 4.100668 4.131835 4.935722 13 C 1.355579 2.462779 3.008449 2.967951 3.552616 14 H 2.105979 3.399932 3.680735 3.325325 4.282407 15 H 1.082884 2.735918 2.481255 3.020647 2.341838 16 H 2.735900 1.082884 3.008472 3.801588 3.289272 6 7 8 9 10 6 C 0.000000 7 H 1.084022 0.000000 8 H 1.086286 1.839722 0.000000 9 H 2.934785 2.811645 2.876143 0.000000 10 H 3.935302 4.533953 4.576853 5.098065 0.000000 11 C 3.008473 2.967907 3.552522 2.132258 3.445800 12 H 3.680792 3.325322 4.282278 2.440719 4.278382 13 C 3.314915 3.517816 4.024150 3.445804 2.132259 14 H 4.100414 4.131312 4.935524 4.278374 2.440726 15 H 3.008534 3.801546 3.289498 3.782856 1.835630 16 H 2.481361 3.020839 2.341900 1.835632 3.782833 11 12 13 14 15 11 C 0.000000 12 H 1.089178 0.000000 13 C 1.437217 2.160373 0.000000 14 H 2.160373 2.421976 1.089177 0.000000 15 H 2.766344 3.833502 2.137388 3.081919 0.000000 16 H 2.137394 3.081924 2.766354 3.833508 2.145985 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): 4.2172704 3.2032930 2.1273033 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8782228237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000537 0.000000 -0.000068 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550459801 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.61D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.58D-03 2.49D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.51D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.35D-08 4.94D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D-11 1.46D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-14 3.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.009491648 -0.003663810 0.003521007 2 6 0.009489843 0.003653860 0.003518268 3 6 -0.011161475 0.000757201 -0.003440765 4 1 -0.000159297 0.000056484 0.000055687 5 1 -0.000297885 0.000025590 -0.000113570 6 6 -0.011159307 -0.000745584 -0.003437748 7 1 -0.000159734 -0.000055796 0.000055824 8 1 -0.000297529 -0.000025388 -0.000113137 9 1 0.000985910 0.000316888 0.000296182 10 1 0.000985994 -0.000317917 0.000296473 11 6 0.001019827 0.001088727 0.000040124 12 1 0.000104814 -0.000032705 -0.000056254 13 6 0.001020385 -0.001090240 0.000041012 14 1 0.000105066 0.000032557 -0.000056114 15 1 0.000015710 -0.000239649 -0.000303637 16 1 0.000016030 0.000239782 -0.000303352 ------------------------------------------------------------------- Cartesian Forces: Max 0.011161475 RMS 0.003269081 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002375 at pt 28 Maximum DWI gradient std dev = 0.009970382 at pt 25 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 = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 1.43455 # 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 0.528975 -1.477838 0.530304 2 6 0 0.530296 1.477476 0.530302 3 6 0 -1.729171 -0.671850 -0.262048 4 1 0 -1.493014 -1.240936 -1.154033 5 1 0 -2.114792 -1.242551 0.578077 6 6 0 -1.728568 0.673187 -0.262297 7 1 0 -1.491825 1.241732 -1.154473 8 1 0 -2.113682 1.244553 0.577608 9 1 0 0.474512 2.556012 0.413095 10 1 0 0.472185 -2.556319 0.413080 11 6 0 1.302460 0.720132 -0.282225 12 1 0 1.839452 1.209500 -1.093729 13 6 0 1.301801 -0.721191 -0.282243 14 1 0 1.838295 -1.211031 -1.093792 15 1 0 0.068829 -1.077395 1.425041 16 1 0 0.069689 1.077437 1.424982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.955314 0.000000 3 C 2.525205 3.217547 0.000000 4 H 2.642263 3.784248 1.084097 0.000000 5 H 2.654646 3.794380 1.086377 1.840330 0.000000 6 C 3.217395 2.525383 1.345037 2.124747 2.127310 7 H 3.783936 2.642540 2.124747 2.482668 3.092164 8 H 3.794376 2.654640 2.127315 3.092162 2.487104 9 H 4.035920 1.086319 3.966248 4.554543 4.600086 10 H 1.086319 4.035917 2.975398 2.836914 2.906143 11 C 2.467702 1.352778 3.335986 3.524275 4.033591 12 H 3.402444 2.103135 4.119010 4.136860 4.944041 13 C 1.352778 2.467708 3.031441 2.973406 3.561611 14 H 2.103138 3.402441 3.702610 3.331987 4.292206 15 H 1.082886 2.746065 2.498707 3.019556 2.347941 16 H 2.746056 1.082887 3.023570 3.803711 3.297204 6 7 8 9 10 6 C 0.000000 7 H 1.084098 0.000000 8 H 1.086376 1.840331 0.000000 9 H 2.975692 2.837443 2.906155 0.000000 10 H 3.966001 4.554092 4.600045 5.112332 0.000000 11 C 3.031458 2.973368 3.561511 2.130593 3.450788 12 H 3.702659 3.331987 4.292070 2.438580 4.280338 13 C 3.335840 3.523947 4.033487 3.450791 2.130594 14 H 4.118759 4.136354 4.943844 4.280330 2.438589 15 H 3.023621 3.803667 3.297414 3.793449 1.836839 16 H 2.498812 3.019753 2.347995 1.836840 3.793433 11 12 13 14 15 11 C 0.000000 12 H 1.089211 0.000000 13 C 1.441323 2.162209 0.000000 14 H 2.162209 2.420532 1.089211 0.000000 15 H 2.769062 3.835257 2.135864 3.081133 0.000000 16 H 2.135872 3.081137 2.769076 3.835267 2.154832 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): 4.1909201 3.1496562 2.0997777 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1387071752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000539 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552400806 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.53D-02 1.07D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.79D-03 2.68D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.59D-05 1.64D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.53D-08 5.06D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.85D-11 1.56D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.53D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.009395864 -0.003627022 0.003441060 2 6 0.009394567 0.003617499 0.003438633 3 6 -0.011214059 0.000589223 -0.003397204 4 1 -0.000255341 0.000049359 0.000014870 5 1 -0.000417811 0.000022947 -0.000134830 6 6 -0.011212155 -0.000577939 -0.003394647 7 1 -0.000255709 -0.000048679 0.000014985 8 1 -0.000417485 -0.000022626 -0.000134462 9 1 0.001063908 0.000315525 0.000320314 10 1 0.001064007 -0.000316602 0.000320609 11 6 0.001185512 0.000955319 0.000019256 12 1 0.000156160 -0.000039390 -0.000032485 13 6 0.001186346 -0.000956871 0.000020162 14 1 0.000156468 0.000039203 -0.000032317 15 1 0.000084682 -0.000278545 -0.000232106 16 1 0.000085045 0.000278599 -0.000231840 ------------------------------------------------------------------- Cartesian Forces: Max 0.011214059 RMS 0.003259040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0005687924 Current lowest Hessian eigenvalue = 0.0001343462 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001730 at pt 33 Maximum DWI gradient std dev = 0.007753091 at pt 25 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 = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 1.72148 # 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 0.546587 -1.484593 0.536457 2 6 0 0.547906 1.484213 0.536451 3 6 0 -1.750202 -0.670425 -0.268298 4 1 0 -1.499020 -1.240977 -1.155356 5 1 0 -2.125289 -1.242719 0.575647 6 6 0 -1.749596 0.671784 -0.268542 7 1 0 -1.497839 1.241786 -1.155792 8 1 0 -2.124172 1.244730 0.575186 9 1 0 0.498804 2.563153 0.420232 10 1 0 0.496480 -2.563485 0.420223 11 6 0 1.304786 0.721908 -0.282126 12 1 0 1.843296 1.208619 -1.094278 13 6 0 1.304128 -0.722971 -0.282142 14 1 0 1.842146 -1.210155 -1.094337 15 1 0 0.070197 -1.082833 1.422153 16 1 0 0.071066 1.082878 1.422098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.968806 0.000000 3 C 2.566269 3.251367 0.000000 4 H 2.665725 3.805099 1.084202 0.000000 5 H 2.683087 3.818856 1.086486 1.840811 0.000000 6 C 3.251222 2.566432 1.342209 2.123177 2.125822 7 H 3.804803 2.665995 2.123177 2.482763 3.092626 8 H 3.818855 2.683067 2.125826 3.092625 2.487449 9 H 4.049696 1.086292 3.998516 4.576591 4.625438 10 H 1.086291 4.049693 3.017501 2.865920 2.939771 11 C 2.472568 1.350572 3.357340 3.532248 4.044867 12 H 3.405018 2.100777 4.138391 4.144313 4.954531 13 C 1.350571 2.472575 3.054813 2.981354 3.573072 14 H 2.100781 3.405017 3.725401 3.341866 4.304700 15 H 1.082966 2.757244 2.518245 3.021755 2.358452 16 H 2.757242 1.082967 3.041139 3.809034 3.308905 6 7 8 9 10 6 C 0.000000 7 H 1.084203 0.000000 8 H 1.086486 1.840811 0.000000 9 H 3.017779 2.866434 2.939771 0.000000 10 H 3.998277 4.576157 4.625400 5.126638 0.000000 11 C 3.054824 2.981320 3.572964 2.129106 3.455497 12 H 3.725441 3.341866 4.304557 2.436423 4.282102 13 C 3.357195 3.531933 4.044762 3.455501 2.129109 14 H 4.138145 4.143825 4.954335 4.282095 2.436434 15 H 3.041180 3.808988 3.309102 3.805360 1.837910 16 H 2.518347 3.021958 2.358500 1.837909 3.805350 11 12 13 14 15 11 C 0.000000 12 H 1.089253 0.000000 13 C 1.444879 2.163633 0.000000 14 H 2.163633 2.418774 1.089253 0.000000 15 H 2.772340 3.837585 2.134645 3.080379 0.000000 16 H 2.134653 3.080383 2.772357 3.837599 2.165710 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): 4.1649802 3.0957714 2.0720430 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3776499389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000530 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554318806 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.45D-02 1.00D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.04D-03 2.82D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.68D-05 1.68D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.76D-08 5.52D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.09D-11 1.65D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.49D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.009028146 -0.003455448 0.003243146 2 6 0.009027246 0.003446540 0.003241034 3 6 -0.010941444 0.000439169 -0.003251762 4 1 -0.000336120 0.000042159 -0.000019912 5 1 -0.000510959 0.000020558 -0.000151372 6 6 -0.010939914 -0.000428415 -0.003249631 7 1 -0.000336427 -0.000041488 -0.000019810 8 1 -0.000510681 -0.000020151 -0.000151059 9 1 0.001095798 0.000297984 0.000327160 10 1 0.001095936 -0.000299068 0.000327452 11 6 0.001323268 0.000811424 0.000026834 12 1 0.000193544 -0.000045613 -0.000011624 13 6 0.001324434 -0.000813014 0.000027809 14 1 0.000193898 0.000045402 -0.000011434 15 1 0.000146455 -0.000304678 -0.000163524 16 1 0.000146821 0.000304639 -0.000163307 ------------------------------------------------------------------- Cartesian Forces: Max 0.010941444 RMS 0.003154124 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001203 at pt 33 Maximum DWI gradient std dev = 0.006345399 at pt 71 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 = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 2.00841 # 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 0.563927 -1.491161 0.542434 2 6 0 0.565244 1.490764 0.542423 3 6 0 -1.771270 -0.669311 -0.274440 4 1 0 -1.507000 -1.240937 -1.157146 5 1 0 -2.137925 -1.242749 0.572584 6 6 0 -1.770663 0.670691 -0.274680 7 1 0 -1.505825 1.241759 -1.157579 8 1 0 -2.136802 1.244771 0.572130 9 1 0 0.524281 2.570182 0.427609 10 1 0 0.521960 -2.570539 0.427606 11 6 0 1.307461 0.723445 -0.282005 12 1 0 1.848008 1.207577 -1.094410 13 6 0 1.306806 -0.724511 -0.282019 14 1 0 1.846866 -1.209118 -1.094464 15 1 0 0.073134 -1.089118 1.420272 16 1 0 0.074011 1.089164 1.420219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.981924 0.000000 3 C 2.606888 3.285192 0.000000 4 H 2.690710 3.826868 1.084327 0.000000 5 H 2.713415 3.844493 1.086607 1.841205 0.000000 6 C 3.285055 2.607037 1.340002 2.121929 2.124615 7 H 3.826586 2.690974 2.121929 2.482695 3.092861 8 H 3.844495 2.713384 2.124618 3.092861 2.487520 9 H 4.063159 1.086280 4.031965 4.600236 4.652612 10 H 1.086280 4.063155 3.060464 2.897578 2.976413 11 C 2.477301 1.348831 3.379114 3.542013 4.057946 12 H 3.407537 2.098786 4.158634 4.153942 4.966954 13 C 1.348830 2.477309 3.078580 2.991662 3.586794 14 H 2.098789 3.407538 3.748966 3.354603 4.319577 15 H 1.083105 2.769220 2.539707 3.027037 2.372964 16 H 2.769223 1.083106 3.060910 3.817299 3.323998 6 7 8 9 10 6 C 0.000000 7 H 1.084328 0.000000 8 H 1.086606 1.841204 0.000000 9 H 3.060726 2.898078 2.976401 0.000000 10 H 4.031736 4.599819 4.652578 5.140721 0.000000 11 C 3.078584 2.991631 3.586680 2.127759 3.459898 12 H 3.748997 3.354602 4.319427 2.434233 4.283585 13 C 3.378972 3.541710 4.057841 3.459901 2.127762 14 H 4.158394 4.153470 4.966761 4.283578 2.434244 15 H 3.060943 3.817252 3.324184 3.818297 1.838868 16 H 2.539808 3.027245 2.373007 1.838867 3.818293 11 12 13 14 15 11 C 0.000000 12 H 1.089301 0.000000 13 C 1.447956 2.164681 0.000000 14 H 2.164682 2.416695 1.089301 0.000000 15 H 2.776094 3.840393 2.133701 3.079679 0.000000 16 H 2.133710 3.079683 2.776115 3.840410 2.178282 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): 4.1397774 3.0418724 2.0442415 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6029581113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000510 0.000000 0.000022 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556168134 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.37D-02 9.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.27D-03 2.90D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.75D-05 1.76D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-07 6.00D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.39D-11 1.76D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.48D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.008497037 -0.003197708 0.002977303 2 6 0.008496437 0.003189493 0.002975502 3 6 -0.010462506 0.000318353 -0.003044874 4 1 -0.000396742 0.000035379 -0.000046868 5 1 -0.000574217 0.000018179 -0.000161765 6 6 -0.010461367 -0.000308238 -0.003043125 7 1 -0.000396996 -0.000034723 -0.000046773 8 1 -0.000573998 -0.000017718 -0.000161498 9 1 0.001086296 0.000269556 0.000318832 10 1 0.001086475 -0.000270605 0.000319113 11 6 0.001436032 0.000674867 0.000056061 12 1 0.000216461 -0.000050453 0.000004256 13 6 0.001437481 -0.000676496 0.000057127 14 1 0.000216849 0.000050230 0.000004465 15 1 0.000196200 -0.000316511 -0.000103965 16 1 0.000196557 0.000316394 -0.000103790 ------------------------------------------------------------------- Cartesian Forces: Max 0.010462506 RMS 0.002990706 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000794 at pt 45 Maximum DWI gradient std dev = 0.005350296 at pt 71 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 2.29535 # 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 0.581006 -1.497493 0.548201 2 6 0 0.582323 1.497079 0.548188 3 6 0 -1.792389 -0.668437 -0.280468 4 1 0 -1.516752 -1.240846 -1.159351 5 1 0 -2.152430 -1.242687 0.568997 6 6 0 -1.791780 0.669836 -0.280705 7 1 0 -1.515583 1.241682 -1.159781 8 1 0 -2.151302 1.244721 0.568550 9 1 0 0.550538 2.576980 0.435044 10 1 0 0.548222 -2.577362 0.435048 11 6 0 1.310511 0.724776 -0.281819 12 1 0 1.853410 1.206383 -1.094227 13 6 0 1.309859 -0.725845 -0.281831 14 1 0 1.852278 -1.207929 -1.094276 15 1 0 0.077486 -1.096056 1.419305 16 1 0 0.078373 1.096100 1.419255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.994572 0.000000 3 C 2.647080 3.318944 0.000000 4 H 2.717019 3.849420 1.084465 0.000000 5 H 2.745366 3.871127 1.086731 1.841543 0.000000 6 C 3.318812 2.647217 1.338273 2.120935 2.123631 7 H 3.849152 2.717276 2.120936 2.482529 3.092950 8 H 3.871131 2.745324 2.123634 3.092950 2.487408 9 H 4.076157 1.086277 4.066201 4.625103 4.681222 10 H 1.086276 4.076154 3.103936 2.931296 3.015430 11 C 2.481852 1.347450 3.401328 3.553469 4.072684 12 H 3.409916 2.097068 4.179594 4.165472 4.981065 13 C 1.347449 2.481860 3.102779 3.004163 3.602566 14 H 2.097071 3.409918 3.773186 3.369819 4.336516 15 H 1.083285 2.781736 2.562913 3.035132 2.391036 16 H 2.781744 1.083286 3.082596 3.828178 3.342057 6 7 8 9 10 6 C 0.000000 7 H 1.084466 0.000000 8 H 1.086730 1.841541 0.000000 9 H 3.104182 2.931781 3.015407 0.000000 10 H 4.065982 4.624702 4.681193 5.154342 0.000000 11 C 3.102777 3.004133 3.602446 2.126525 3.463971 12 H 3.773209 3.369815 4.336359 2.432011 4.284731 13 C 3.401189 3.553179 4.072580 3.463975 2.126528 14 H 4.179361 4.165018 4.980877 4.284726 2.432024 15 H 3.082624 3.828130 3.342233 3.831937 1.839734 16 H 2.563013 3.035344 2.391074 1.839732 3.831938 11 12 13 14 15 11 C 0.000000 12 H 1.089354 0.000000 13 C 1.450621 2.165396 0.000000 14 H 2.165397 2.414312 1.089353 0.000000 15 H 2.780216 3.843563 2.132993 3.079040 0.000000 16 H 2.133002 3.079044 2.780240 3.843583 2.192157 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): 4.1155679 2.9881325 2.0164808 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8211854090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000480 0.000000 0.000036 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557919718 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.29D-02 9.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.46D-03 2.93D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.81D-05 1.83D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-07 6.48D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.70D-11 1.86D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.52D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.007877090 -0.002890941 0.002680701 2 6 0.007876684 0.002883435 0.002679171 3 6 -0.009862558 0.000226419 -0.002805607 4 1 -0.000436446 0.000029392 -0.000065691 5 1 -0.000609716 0.000015887 -0.000166106 6 6 -0.009861732 -0.000216995 -0.002804173 7 1 -0.000436649 -0.000028757 -0.000065602 8 1 -0.000609553 -0.000015395 -0.000165880 9 1 0.001042953 0.000235463 0.000298740 10 1 0.001043168 -0.000236444 0.000299011 11 6 0.001527340 0.000553761 0.000097310 12 1 0.000226733 -0.000053313 0.000014690 13 6 0.001528964 -0.000555427 0.000098450 14 1 0.000227145 0.000053088 0.000014914 15 1 0.000233113 -0.000315109 -0.000055044 16 1 0.000233463 0.000314935 -0.000054885 ------------------------------------------------------------------- Cartesian Forces: Max 0.009862558 RMS 0.002794590 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000495 at pt 33 Maximum DWI gradient std dev = 0.004636436 at pt 71 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 2.58230 # 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 0.597837 -1.503549 0.553743 2 6 0 0.599152 1.503120 0.553726 3 6 0 -1.813583 -0.667745 -0.286380 4 1 0 -1.528063 -1.240727 -1.161908 5 1 0 -2.168552 -1.242566 0.564987 6 6 0 -1.812973 0.669165 -0.286615 7 1 0 -1.526899 1.241579 -1.162334 8 1 0 -2.167420 1.244613 0.564545 9 1 0 0.577170 2.583449 0.442365 10 1 0 0.574859 -2.583857 0.442376 11 6 0 1.313967 0.725931 -0.281536 12 1 0 1.859343 1.205057 -1.093825 13 6 0 1.313319 -0.727004 -0.281545 14 1 0 1.858222 -1.206609 -1.093868 15 1 0 0.083124 -1.103451 1.419161 16 1 0 0.084020 1.103492 1.419113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.006669 0.000000 3 C 2.686879 3.352570 0.000000 4 H 2.744446 3.872614 1.084610 0.000000 5 H 2.778695 3.898603 1.086852 1.841845 0.000000 6 C 3.352445 2.687006 1.336911 2.120141 2.122823 7 H 3.872357 2.744697 2.120142 2.482306 3.092949 8 H 3.898610 2.778644 2.122826 3.092949 2.487179 9 H 4.088568 1.086276 4.100858 4.650809 4.710883 10 H 1.086276 4.088565 3.147575 2.966481 3.056207 11 C 2.486185 1.346345 3.424022 3.566502 4.088951 12 H 3.412100 2.095555 4.201160 4.178638 4.996645 13 C 1.346344 2.486194 3.127467 3.018675 3.620200 14 H 2.095559 3.412104 3.797969 3.387141 4.355227 15 H 1.083492 2.794543 2.587704 3.045765 2.412263 16 H 2.794555 1.083494 3.105944 3.841334 3.362677 6 7 8 9 10 6 C 0.000000 7 H 1.084611 0.000000 8 H 1.086852 1.841844 0.000000 9 H 3.147805 2.966949 3.056172 0.000000 10 H 4.100649 4.650424 4.710860 5.167307 0.000000 11 C 3.127459 3.018645 3.620075 2.125388 3.467712 12 H 3.797983 3.387132 4.355064 2.429776 4.285520 13 C 3.423888 3.566223 4.088849 3.467717 2.125391 14 H 4.200935 4.178201 4.996461 4.285516 2.429790 15 H 3.105966 3.841284 3.362844 3.845965 1.840520 16 H 2.587804 3.045981 2.412298 1.840518 3.845969 11 12 13 14 15 11 C 0.000000 12 H 1.089408 0.000000 13 C 1.452935 2.165826 0.000000 14 H 2.165828 2.411666 1.089408 0.000000 15 H 2.784598 3.846981 2.132485 3.078462 0.000000 16 H 2.132494 3.078466 2.784624 3.847004 2.206943 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): 4.0925406 2.9346715 1.9888379 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0373684570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.51D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000439 0.000000 0.000042 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559556356 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.22D-02 9.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.60D-03 2.91D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.85D-05 1.89D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-07 6.93D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.97D-11 1.96D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.57D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.007216750 -0.002561841 0.002378214 2 6 0.007216447 0.002555029 0.002376904 3 6 -0.009199097 0.000158441 -0.002553296 4 1 -0.000456921 0.000024308 -0.000077048 5 1 -0.000622260 0.000013791 -0.000165331 6 6 -0.009198473 -0.000149714 -0.002552106 7 1 -0.000457076 -0.000023702 -0.000076961 8 1 -0.000622138 -0.000013287 -0.000165141 9 1 0.000974577 0.000199968 0.000270573 10 1 0.000974822 -0.000200865 0.000270839 11 6 0.001599971 0.000450258 0.000141943 12 1 0.000226978 -0.000053963 0.000020189 13 6 0.001601637 -0.000451945 0.000143119 14 1 0.000227405 0.000053742 0.000020428 15 1 0.000258516 -0.000302648 -0.000016236 16 1 0.000258863 0.000302428 -0.000016089 ------------------------------------------------------------------- Cartesian Forces: Max 0.009199097 RMS 0.002583028 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000283 at pt 33 Maximum DWI gradient std dev = 0.004134759 at pt 71 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 2.86925 # 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 0.614425 -1.509294 0.559051 2 6 0 0.615740 1.508849 0.559032 3 6 0 -1.834881 -0.667195 -0.292175 4 1 0 -1.540722 -1.240594 -1.164746 5 1 0 -2.186083 -1.242408 0.560635 6 6 0 -1.834269 0.668635 -0.292407 7 1 0 -1.539562 1.241462 -1.165170 8 1 0 -2.184947 1.244469 0.560199 9 1 0 0.603795 2.589516 0.449426 10 1 0 0.601490 -2.589950 0.449444 11 6 0 1.317867 0.726939 -0.281135 12 1 0 1.865675 1.203630 -1.093295 13 6 0 1.317223 -0.728015 -0.281141 14 1 0 1.864567 -1.205188 -1.093331 15 1 0 0.089948 -1.111111 1.419758 16 1 0 0.090853 1.111147 1.419714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.018144 0.000000 3 C 2.726320 3.386040 0.000000 4 H 2.772785 3.896303 1.084756 0.000000 5 H 2.813197 3.926783 1.086967 1.842127 0.000000 6 C 3.385921 2.726436 1.335830 2.119505 2.122154 7 H 3.896057 2.773030 2.119506 2.482057 3.092895 8 H 3.926793 2.813138 2.122156 3.092895 2.486877 9 H 4.100290 1.086276 4.135611 4.676992 4.741247 10 H 1.086276 4.100288 3.191064 3.002573 3.098192 11 C 2.490277 1.345454 3.447253 3.580990 4.106649 12 H 3.414064 2.094202 4.223257 4.193195 5.013515 13 C 1.345453 2.490287 3.152710 3.035020 3.639552 14 H 2.094206 3.414069 3.823245 3.406222 4.375471 15 H 1.083718 2.807401 2.613952 3.058679 2.436318 16 H 2.807415 1.083719 3.130737 3.856444 3.385509 6 7 8 9 10 6 C 0.000000 7 H 1.084757 0.000000 8 H 1.086967 1.842126 0.000000 9 H 3.191278 3.003023 3.098145 0.000000 10 H 4.135413 4.676622 4.741230 5.179466 0.000000 11 C 3.152696 3.034989 3.639422 2.124338 3.471122 12 H 3.823249 3.406206 4.375300 2.427552 4.285960 13 C 3.447124 3.580722 4.106549 3.471127 2.124342 14 H 4.223041 4.192774 5.013337 4.285957 2.427567 15 H 3.130754 3.856392 3.385668 3.860081 1.841236 16 H 2.614053 3.058898 2.436352 1.841234 3.860089 11 12 13 14 15 11 C 0.000000 12 H 1.089464 0.000000 13 C 1.454954 2.166021 0.000000 14 H 2.166023 2.408818 1.089464 0.000000 15 H 2.789131 3.850542 2.132141 3.077944 0.000000 16 H 2.132150 3.077947 2.789158 3.850566 2.222258 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): 4.0708351 2.8815704 1.9613675 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2552601917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.54D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000391 0.000000 0.000041 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.561069237 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.14D-02 1.00D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.72D-03 3.07D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.88D-05 1.95D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-07 7.35D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.18D-11 2.05D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.62D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.006547552 -0.002228578 0.002085339 2 6 0.006547291 0.002222423 0.002084209 3 6 -0.008509967 0.000108416 -0.002300217 4 1 -0.000461096 0.000020074 -0.000082104 5 1 -0.000617346 0.000011948 -0.000160647 6 6 -0.008509443 -0.000100377 -0.002299211 7 1 -0.000461205 -0.000019499 -0.000082020 8 1 -0.000617251 -0.000011444 -0.000160484 9 1 0.000889754 0.000165935 0.000237928 10 1 0.000890024 -0.000166738 0.000238186 11 6 0.001655626 0.000363468 0.000183700 12 1 0.000219969 -0.000052451 0.000021746 13 6 0.001657187 -0.000365150 0.000184871 14 1 0.000220395 0.000052240 0.000021994 15 1 0.000274090 -0.000281339 0.000013294 16 1 0.000274421 0.000281072 0.000013417 ------------------------------------------------------------------- Cartesian Forces: Max 0.008509967 RMS 0.002367331 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000134 at pt 33 Maximum DWI gradient std dev = 0.003778707 at pt 71 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 3.15620 # 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 0.630773 -1.514693 0.564122 2 6 0 0.632087 1.514233 0.564100 3 6 0 -1.856312 -0.666755 -0.297851 4 1 0 -1.554527 -1.240458 -1.167794 5 1 0 -2.204860 -1.242227 0.556008 6 6 0 -1.855699 0.668215 -0.298080 7 1 0 -1.553370 1.241343 -1.168215 8 1 0 -2.203722 1.244304 0.555577 9 1 0 0.630067 2.595126 0.456113 10 1 0 0.627770 -2.595584 0.456138 11 6 0 1.322254 0.727820 -0.280605 12 1 0 1.872304 1.202140 -1.092713 13 6 0 1.321614 -0.728900 -0.280608 14 1 0 1.871208 -1.203704 -1.092741 15 1 0 0.097873 -1.118838 1.421017 16 1 0 0.098788 1.118867 1.420974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.028926 0.000000 3 C 2.765427 3.419326 0.000000 4 H 2.801834 3.920339 1.084901 0.000000 5 H 2.848705 3.955554 1.087074 1.842398 0.000000 6 C 3.419214 2.765534 1.334969 2.118995 2.121595 7 H 3.920103 2.802071 2.118996 2.481801 3.092815 8 H 3.955566 2.848640 2.121597 3.092814 2.486531 9 H 4.111238 1.086276 4.170180 4.703321 4.772009 10 H 1.086276 4.111237 3.234122 3.039069 3.140915 11 C 2.494108 1.344731 3.471083 3.596817 4.125717 12 H 3.415799 2.092981 4.245839 4.208930 5.031548 13 C 1.344731 2.494118 3.178580 3.053027 3.660526 14 H 2.092985 3.415805 3.848970 3.426754 4.397066 15 H 1.083952 2.820063 2.641538 3.073623 2.462934 16 H 2.820078 1.083954 3.156774 3.873188 3.410238 6 7 8 9 10 6 C 0.000000 7 H 1.084902 0.000000 8 H 1.087073 1.842396 0.000000 9 H 3.234320 3.039501 3.140856 0.000000 10 H 4.169994 4.702967 4.771999 5.190711 0.000000 11 C 3.178560 3.052994 3.660391 2.123372 3.474207 12 H 3.848964 3.426730 4.396888 2.425371 4.286083 13 C 3.470958 3.596559 4.125619 3.474211 2.123375 14 H 4.245633 4.208525 5.031377 4.286081 2.425385 15 H 3.156785 3.873135 3.410391 3.873990 1.841891 16 H 2.641639 3.073845 2.462966 1.841889 3.874000 11 12 13 14 15 11 C 0.000000 12 H 1.089520 0.000000 13 C 1.456720 2.166031 0.000000 14 H 2.166033 2.405844 1.089519 0.000000 15 H 2.793702 3.854138 2.131929 3.077482 0.000000 16 H 2.131938 3.077485 2.793730 3.854163 2.237705 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): 4.0505663 2.8288855 1.9341112 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4777491366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000337 0.000000 0.000034 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562455529 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.08D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.81D-03 3.23D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.89D-05 1.99D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-07 7.72D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.30D-11 2.12D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.68D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.005890377 -0.001902941 0.001811426 2 6 0.005890123 0.001897386 0.001810438 3 6 -0.007820268 0.000071699 -0.002054166 4 1 -0.000452330 0.000016588 -0.000082143 5 1 -0.000599928 0.000010346 -0.000153242 6 6 -0.007819786 -0.000064328 -0.002053309 7 1 -0.000452398 -0.000016049 -0.000082061 8 1 -0.000599849 -0.000009854 -0.000153102 9 1 0.000795973 0.000134971 0.000204112 10 1 0.000796258 -0.000135675 0.000204347 11 6 0.001695453 0.000291488 0.000218145 12 1 0.000208424 -0.000049032 0.000020681 13 6 0.001696791 -0.000293126 0.000219259 14 1 0.000208819 0.000048836 0.000020923 15 1 0.000281027 -0.000253287 0.000034306 16 1 0.000281314 0.000252976 0.000034386 ------------------------------------------------------------------- Cartesian Forces: Max 0.007820268 RMS 0.002154937 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 33 Maximum DWI gradient std dev = 0.003505184 at pt 71 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 3.44315 # 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 0.646874 -1.519706 0.568957 2 6 0 0.648187 1.519230 0.568932 3 6 0 -1.877900 -0.666401 -0.303402 4 1 0 -1.569289 -1.240326 -1.170977 5 1 0 -2.224766 -1.242033 0.551158 6 6 0 -1.877286 0.667882 -0.303629 7 1 0 -1.568134 1.241227 -1.171396 8 1 0 -2.223625 1.244126 0.550731 9 1 0 0.655685 2.600237 0.462359 10 1 0 0.653397 -2.600720 0.462391 11 6 0 1.327172 0.728593 -0.279943 12 1 0 1.879167 1.200632 -1.092132 13 6 0 1.326536 -0.729678 -0.279943 14 1 0 1.878084 -1.202203 -1.092153 15 1 0 0.106806 -1.126424 1.422843 16 1 0 0.107731 1.126443 1.422801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.038937 0.000000 3 C 2.804215 3.452400 0.000000 4 H 2.831396 3.944571 1.085042 0.000000 5 H 2.885088 3.984814 1.087170 1.842662 0.000000 6 C 3.452293 2.804313 1.334283 2.118587 2.121126 7 H 3.944343 2.831626 2.118588 2.481553 3.092723 8 H 3.984829 2.885015 2.121128 3.092723 2.486159 9 H 4.121332 1.086274 4.204328 4.729506 4.802908 10 H 1.086274 4.121331 3.276507 3.075533 3.183981 11 C 2.497657 1.344142 3.495576 3.613873 4.146126 12 H 3.417310 2.091878 4.268895 4.225677 5.050671 13 C 1.344141 2.497666 3.205147 3.072541 3.683066 14 H 2.091883 3.417316 3.875129 3.448485 4.419890 15 H 1.084188 2.832268 2.670319 3.090335 2.491872 16 H 2.832284 1.084189 3.183834 3.891231 3.436565 6 7 8 9 10 6 C 0.000000 7 H 1.085043 0.000000 8 H 1.087170 1.842660 0.000000 9 H 3.276687 3.075944 3.183908 0.000000 10 H 4.204153 4.729167 4.802906 5.200958 0.000000 11 C 3.205121 3.072504 3.682927 2.122489 3.476976 12 H 3.875113 3.448451 4.419705 2.423272 4.285946 13 C 3.495455 3.613623 4.146030 3.476980 2.122492 14 H 4.268699 4.225287 5.050505 4.285944 2.423285 15 H 3.183844 3.891179 3.436713 3.887391 1.842492 16 H 2.670418 3.090559 2.491902 1.842491 3.887401 11 12 13 14 15 11 C 0.000000 12 H 1.089573 0.000000 13 C 1.458272 2.165907 0.000000 14 H 2.165909 2.402835 1.089573 0.000000 15 H 2.798189 3.857662 2.131813 3.077071 0.000000 16 H 2.131821 3.077074 2.798216 3.857686 2.252868 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): 4.0318436 2.7766601 1.9071045 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7072311414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000275 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.563716703 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.02D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.89D-03 3.37D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.89D-05 2.04D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-07 8.03D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.36D-11 2.16D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.72D-14 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.005260105 -0.001592185 0.001561335 2 6 0.005259824 0.001587181 0.001560456 3 6 -0.007147284 0.000045170 -0.001820405 4 1 -0.000433882 0.000013812 -0.000078352 5 1 -0.000574005 0.000008939 -0.000144117 6 6 -0.007146832 -0.000038446 -0.001819686 7 1 -0.000433913 -0.000013314 -0.000078273 8 1 -0.000573936 -0.000008462 -0.000143997 9 1 0.000699407 0.000107824 0.000171845 10 1 0.000699690 -0.000108433 0.000172042 11 6 0.001719584 0.000232156 0.000242991 12 1 0.000194868 -0.000044064 0.000018327 13 6 0.001720635 -0.000233726 0.000243990 14 1 0.000195203 0.000043885 0.000018540 15 1 0.000280157 -0.000220874 0.000047636 16 1 0.000280378 0.000220538 0.000047669 ------------------------------------------------------------------- Cartesian Forces: Max 0.007147284 RMS 0.001950888 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 16 Maximum DWI gradient std dev = 0.003268681 at pt 71 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 3.73010 # 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 0.662714 -1.524290 0.573559 2 6 0 0.664026 1.523799 0.573531 3 6 0 -1.899666 -0.666118 -0.308823 4 1 0 -1.584833 -1.240200 -1.174226 5 1 0 -2.245707 -1.241833 0.546124 6 6 0 -1.899051 0.667619 -0.309048 7 1 0 -1.583679 1.241119 -1.174641 8 1 0 -2.244564 1.243944 0.545701 9 1 0 0.680396 2.604820 0.468139 10 1 0 0.678118 -2.605326 0.468178 11 6 0 1.332665 0.729274 -0.279153 12 1 0 1.886248 1.199157 -1.091579 13 6 0 1.332031 -0.730364 -0.279150 14 1 0 1.885176 -1.200735 -1.091592 15 1 0 0.116629 -1.133661 1.425124 16 1 0 0.117560 1.133669 1.425083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.048090 0.000000 3 C 2.842683 3.485226 0.000000 4 H 2.861280 3.968843 1.085178 0.000000 5 H 2.922233 4.014476 1.087257 1.842922 0.000000 6 C 3.485125 2.842772 1.333737 2.118262 2.120730 7 H 3.968623 2.861501 2.118263 2.481318 3.092630 8 H 4.014493 2.922154 2.120731 3.092630 2.485777 9 H 4.130494 1.086269 4.237857 4.755292 4.833726 10 H 1.086269 4.130494 3.318016 3.111592 3.227064 11 C 2.500901 1.343659 3.520790 3.632049 4.167864 12 H 3.418609 2.090888 4.292448 4.243312 5.070854 13 C 1.343658 2.500910 3.232472 3.093410 3.707140 14 H 2.090892 3.418615 3.901739 3.471217 4.443872 15 H 1.084419 2.843756 2.700114 3.108528 2.522890 16 H 2.843770 1.084420 3.211676 3.910217 3.464190 6 7 8 9 10 6 C 0.000000 7 H 1.085179 0.000000 8 H 1.087256 1.842920 0.000000 9 H 3.318180 3.111984 3.226979 0.000000 10 H 4.237694 4.754967 4.833731 5.210147 0.000000 11 C 3.232442 3.093371 3.706998 2.121691 3.479439 12 H 3.901714 3.471174 4.443681 2.421299 4.285617 13 C 3.520673 3.631805 4.167769 3.479443 2.121694 14 H 4.292259 4.242934 5.070693 4.285616 2.421311 15 H 3.211686 3.910167 3.464336 3.899987 1.843045 16 H 2.700210 3.108750 2.522916 1.843044 3.899997 11 12 13 14 15 11 C 0.000000 12 H 1.089624 0.000000 13 C 1.459639 2.165698 0.000000 14 H 2.165701 2.399892 1.089623 0.000000 15 H 2.802469 3.861009 2.131761 3.076706 0.000000 16 H 2.131768 3.076708 2.802493 3.861030 2.267330 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): 4.0147776 2.7249353 1.8803817 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9458903529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000209 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.564857395 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.96D-02 1.04D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.97D-03 3.50D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.88D-05 2.08D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-07 8.28D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D-11 2.25D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.75D-14 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.004666921 -0.001302300 0.001337143 2 6 0.004666562 0.001297820 0.001336343 3 6 -0.006502932 0.000026450 -0.001602393 4 1 -0.000408621 0.000011706 -0.000071827 5 1 -0.000542799 0.000007694 -0.000134114 6 6 -0.006502530 -0.000020361 -0.001601806 7 1 -0.000408618 -0.000011254 -0.000071754 8 1 -0.000542740 -0.000007240 -0.000134016 9 1 0.000605105 0.000084645 0.000142955 10 1 0.000605364 -0.000085165 0.000143106 11 6 0.001727981 0.000183554 0.000257344 12 1 0.000181263 -0.000038046 0.000015858 13 6 0.001728742 -0.000185058 0.000258171 14 1 0.000181518 0.000037886 0.000016027 15 1 0.000272317 -0.000186605 0.000054485 16 1 0.000272467 0.000186273 0.000054477 ------------------------------------------------------------------- Cartesian Forces: Max 0.006502932 RMS 0.001758566 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000098 at pt 68 Maximum DWI gradient std dev = 0.003044893 at pt 71 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 4.01705 # 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 0.678274 -1.528404 0.577929 2 6 0 0.679585 1.527898 0.577899 3 6 0 -1.921620 -0.665890 -0.314107 4 1 0 -1.600986 -1.240080 -1.177467 5 1 0 -2.267620 -1.241633 0.540935 6 6 0 -1.921004 0.667411 -0.314330 7 1 0 -1.599831 1.241016 -1.177880 8 1 0 -2.266474 1.243763 0.540516 9 1 0 0.704007 2.608854 0.473470 10 1 0 0.701738 -2.609382 0.473514 11 6 0 1.338768 0.729875 -0.278245 12 1 0 1.893574 1.197765 -1.091048 13 6 0 1.338136 -0.730970 -0.278240 14 1 0 1.892510 -1.199349 -1.091056 15 1 0 0.127191 -1.140362 1.427736 16 1 0 0.128127 1.140356 1.427692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.056302 0.000000 3 C 2.880817 3.517762 0.000000 4 H 2.891292 3.992996 1.085307 0.000000 5 H 2.960050 4.044464 1.087332 1.843179 0.000000 6 C 3.517666 2.880897 1.333302 2.118004 2.120394 7 H 3.992783 2.891504 2.118005 2.481096 3.092542 8 H 4.044484 2.959965 2.120396 3.092541 2.485396 9 H 4.138656 1.086263 4.270614 4.780469 4.864296 10 H 1.086263 4.138656 3.358500 3.146945 3.269919 11 C 2.503819 1.343259 3.546770 3.651229 4.190935 12 H 3.419713 2.090010 4.316544 4.261749 5.092108 13 C 1.343259 2.503827 3.260603 3.115484 3.732734 14 H 2.090013 3.419719 3.928844 3.494802 4.468989 15 H 1.084639 2.854290 2.730708 3.127878 2.555737 16 H 2.854302 1.084640 3.240039 3.929779 3.492824 6 7 8 9 10 6 C 0.000000 7 H 1.085308 0.000000 8 H 1.087332 1.843177 0.000000 9 H 3.358647 3.147317 3.269821 0.000000 10 H 4.270462 4.780156 4.864309 5.218237 0.000000 11 C 3.260570 3.115441 3.732589 2.120981 3.481607 12 H 3.928812 3.494751 4.468793 2.419495 4.285172 13 C 3.546655 3.650991 4.190840 3.481610 2.120983 14 H 4.316362 4.261381 5.091951 4.285171 2.419506 15 H 3.240052 3.929732 3.492970 3.911516 1.843547 16 H 2.730798 3.128095 2.555756 1.843547 3.911525 11 12 13 14 15 11 C 0.000000 12 H 1.089670 0.000000 13 C 1.460845 2.165453 0.000000 14 H 2.165455 2.397115 1.089669 0.000000 15 H 2.806434 3.864093 2.131746 3.076384 0.000000 16 H 2.131752 3.076386 2.806454 3.864112 2.280718 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): 3.9994693 2.6737603 1.8539769 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1957481123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.66D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000140 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.565884425 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.91D-02 1.05D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-02 3.62D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 2.12D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-07 8.49D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.28D-11 2.35D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.76D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.004116849 -0.001038652 0.001138483 2 6 0.004116364 0.001034695 0.001137739 3 6 -0.005894180 0.000013625 -0.001402022 4 1 -0.000378948 0.000010219 -0.000063404 5 1 -0.000508950 0.000006604 -0.000123928 6 6 -0.005893842 -0.000008160 -0.001401566 7 1 -0.000378922 -0.000009816 -0.000063336 8 1 -0.000508900 -0.000006175 -0.000123850 9 1 0.000516989 0.000065320 0.000118298 10 1 0.000517209 -0.000065762 0.000118410 11 6 0.001720156 0.000144039 0.000262060 12 1 0.000168894 -0.000031535 0.000014058 13 6 0.001720687 -0.000145489 0.000262687 14 1 0.000169066 0.000031390 0.000014172 15 1 0.000258722 -0.000152884 0.000056118 16 1 0.000258806 0.000152581 0.000056080 ------------------------------------------------------------------- Cartesian Forces: Max 0.005894180 RMS 0.001579841 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000130 at pt 68 Maximum DWI gradient std dev = 0.002836638 at pt 71 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 4.30400 # 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 0.693532 -1.532015 0.582068 2 6 0 0.694840 1.531495 0.582035 3 6 0 -1.943763 -0.665707 -0.319243 4 1 0 -1.617573 -1.239964 -1.180627 5 1 0 -2.290467 -1.241438 0.535605 6 6 0 -1.943145 0.667249 -0.319465 7 1 0 -1.616417 1.240918 -1.181037 8 1 0 -2.289318 1.243587 0.535189 9 1 0 0.726400 2.612333 0.478391 10 1 0 0.724140 -2.612882 0.478439 11 6 0 1.345507 0.730404 -0.277230 12 1 0 1.901208 1.196501 -1.090507 13 6 0 1.344877 -0.731505 -0.277222 14 1 0 1.900151 -1.198092 -1.090510 15 1 0 0.138318 -1.146380 1.430543 16 1 0 0.139256 1.146361 1.430497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.063510 0.000000 3 C 2.918591 3.549961 0.000000 4 H 2.921232 4.016867 1.085428 0.000000 5 H 2.998473 4.074723 1.087399 1.843432 0.000000 6 C 3.549871 2.918662 1.332956 2.117796 2.120109 7 H 4.016661 2.921433 2.117797 2.480883 3.092458 8 H 4.074746 2.998381 2.120110 3.092457 2.485025 9 H 4.145775 1.086255 4.302504 4.804867 4.894518 10 H 1.086255 4.145775 3.397866 3.181356 3.312398 11 C 2.506393 1.342926 3.573540 3.671284 4.215349 12 H 3.420641 2.089244 4.341252 4.280924 5.114482 13 C 1.342925 2.506400 3.289566 3.138596 3.759846 14 H 2.089247 3.420646 3.956508 3.519127 4.495264 15 H 1.084844 2.863686 2.761858 3.148035 2.590163 16 H 2.863696 1.084845 3.268662 3.949553 3.522211 6 7 8 9 10 6 C 0.000000 7 H 1.085428 0.000000 8 H 1.087398 1.843430 0.000000 9 H 3.397999 3.181709 3.312288 0.000000 10 H 4.302362 4.804565 4.894538 5.225216 0.000000 11 C 3.289529 3.138549 3.759699 2.120357 3.483489 12 H 3.956471 3.519070 4.495066 2.417891 4.284680 13 C 3.573427 3.671049 4.215255 3.483492 2.120358 14 H 4.341074 4.280562 5.114327 4.284679 2.417899 15 H 3.268679 3.949511 3.522359 3.921780 1.843995 16 H 2.761939 3.148244 2.590174 1.843995 3.921787 11 12 13 14 15 11 C 0.000000 12 H 1.089711 0.000000 13 C 1.461910 2.165212 0.000000 14 H 2.165214 2.394593 1.089710 0.000000 15 H 2.810002 3.866855 2.131752 3.076107 0.000000 16 H 2.131758 3.076109 2.810019 3.866870 2.292742 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): 3.9859932 2.6231975 1.8279220 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4586128379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000070 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 6326 IAlg= 4 N= 110 NDim= 110 NE2= 15490089 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.566805864 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 1.07D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-02 3.72D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.86D-05 2.15D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-07 8.66D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.17D-11 2.44D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.75D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.003612558 -0.000806265 0.000963370 2 6 0.003611933 0.000802830 0.000962671 3 6 -0.005323980 0.000005087 -0.001219631 4 1 -0.000346640 0.000009187 -0.000053807 5 1 -0.000474407 0.000005681 -0.000114114 6 6 -0.005323722 -0.000000225 -0.001219291 7 1 -0.000346604 -0.000008836 -0.000053746 8 1 -0.000474367 -0.000005286 -0.000114057 9 1 0.000437603 0.000049514 0.000097897 10 1 0.000437785 -0.000049889 0.000097982 11 6 0.001695552 0.000112085 0.000259035 12 1 0.000158317 -0.000025081 0.000013294 13 6 0.001695949 -0.000113490 0.000259477 14 1 0.000158422 0.000024951 0.000013359 15 1 0.000240785 -0.000121567 0.000053807 16 1 0.000240817 0.000121304 0.000053753 ------------------------------------------------------------------- Cartesian Forces: Max 0.005323980 RMS 0.001415323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000011761 Current lowest Hessian eigenvalue = 0.0000036525 Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 68 Maximum DWI gradient std dev = 0.002656598 at pt 71 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 4.59094 # 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 0.708461 -1.535110 0.585971 2 6 0 0.709766 1.534576 0.585935 3 6 0 -1.966082 -0.665560 -0.324222 4 1 0 -1.634414 -1.239852 -1.183629 5 1 0 -2.314240 -1.241249 0.530138 6 6 0 -1.965463 0.667122 -0.324442 7 1 0 -1.633257 1.240822 -1.184037 8 1 0 -2.313089 1.243417 0.529725 9 1 0 0.747529 2.615269 0.482955 10 1 0 0.745277 -2.615838 0.483007 11 6 0 1.352893 0.730872 -0.276119 12 1 0 1.909240 1.195397 -1.089900 13 6 0 1.352264 -0.731978 -0.276110 14 1 0 1.908187 -1.196994 -1.089900 15 1 0 0.149820 -1.151624 1.433411 16 1 0 0.150758 1.151593 1.433362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.069686 0.000000 3 C 2.955969 3.581780 0.000000 4 H 2.950886 4.040296 1.085539 0.000000 5 H 3.037464 4.105232 1.087457 1.843682 0.000000 6 C 3.581696 2.956031 1.332681 2.117627 2.119865 7 H 4.040095 2.951076 2.117628 2.480674 3.092379 8 H 4.105258 3.037365 2.119866 3.092379 2.484666 9 H 4.151841 1.086245 4.333481 4.828366 4.924366 10 H 1.086245 4.151841 3.436084 3.214645 3.354453 11 C 2.508618 1.342643 3.601101 3.692063 4.241128 12 H 3.421415 2.088589 4.366640 4.300780 5.138049 13 C 1.342642 2.508624 3.319360 3.162559 3.788488 14 H 2.088591 3.421420 3.984802 3.544100 4.522761 15 H 1.085032 2.871834 2.793310 3.168624 2.625933 16 H 2.871842 1.085033 3.297296 3.969193 3.552143 6 7 8 9 10 6 C 0.000000 7 H 1.085540 0.000000 8 H 1.087456 1.843680 0.000000 9 H 3.436204 3.214981 3.354333 0.000000 10 H 4.333348 4.828072 4.924392 5.231107 0.000000 11 C 3.319320 3.162508 3.788339 2.119814 3.485101 12 H 3.984762 3.544038 4.522560 2.416502 4.284198 13 C 3.600991 3.691830 4.241034 3.485104 2.119815 14 H 4.366466 4.300423 5.137895 4.284198 2.416509 15 H 3.297319 3.969156 3.552295 3.930663 1.844385 16 H 2.793382 3.168824 2.625935 1.844385 3.930669 11 12 13 14 15 11 C 0.000000 12 H 1.089746 0.000000 13 C 1.462850 2.165006 0.000000 14 H 2.165008 2.392391 1.089745 0.000000 15 H 2.813124 3.869259 2.131769 3.075876 0.000000 16 H 2.131773 3.075878 2.813139 3.869273 2.303218 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): 3.9743794 2.5733245 1.8022435 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7359757282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.70D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000002 0.000000 -0.000019 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.567630219 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.82D-02 1.08D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.84D-05 2.19D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-07 8.79D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.02D-11 2.52D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.71D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.003154602 -0.000608813 0.000809242 2 6 0.003153864 0.000605879 0.000808593 3 6 -0.004792672 -0.000000541 -0.001054592 4 1 -0.000313043 0.000008495 -0.000043523 5 1 -0.000440360 0.000004989 -0.000105122 6 6 -0.004792501 0.000004816 -0.001054344 7 1 -0.000313007 -0.000008187 -0.000043476 8 1 -0.000440331 -0.000004621 -0.000105077 9 1 0.000368100 0.000036797 0.000081239 10 1 0.000368252 -0.000037110 0.000081310 11 6 0.001654060 0.000086399 0.000250492 12 1 0.000149509 -0.000019142 0.000013558 13 6 0.001654414 -0.000087758 0.000250800 14 1 0.000149572 0.000019024 0.000013590 15 1 0.000219771 -0.000093795 0.000048683 16 1 0.000219768 0.000093568 0.000048628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792672 RMS 0.001264761 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 45 Maximum DWI gradient std dev = 0.002516803 at pt 71 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 4.87789 # 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 0.723038 -1.537698 0.589629 2 6 0 0.724340 1.537150 0.589590 3 6 0 -1.988560 -0.665441 -0.329029 4 1 0 -1.651322 -1.239740 -1.186391 5 1 0 -2.338954 -1.241067 0.524523 6 6 0 -1.987941 0.667023 -0.329248 7 1 0 -1.650162 1.240727 -1.186796 8 1 0 -2.337802 1.243256 0.524112 9 1 0 0.767415 2.617692 0.487211 10 1 0 0.765171 -2.618278 0.487268 11 6 0 1.360922 0.731284 -0.274920 12 1 0 1.917771 1.194470 -1.089161 13 6 0 1.360295 -0.732397 -0.274910 14 1 0 1.916722 -1.196074 -1.089160 15 1 0 0.161501 -1.156058 1.436206 16 1 0 0.162438 1.156015 1.436153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.074848 0.000000 3 C 2.992913 3.613183 0.000000 4 H 2.980035 4.063126 1.085642 0.000000 5 H 3.077016 4.136000 1.087508 1.843927 0.000000 6 C 3.613106 2.992967 1.332463 2.117486 2.119656 7 H 4.062931 2.980214 2.117487 2.480467 3.092305 8 H 4.136029 3.076910 2.119657 3.092305 2.484324 9 H 4.156888 1.086235 4.363555 4.850877 4.953882 10 H 1.086235 4.156888 3.473176 3.246681 3.396129 11 C 2.510502 1.342399 3.629435 3.713398 4.268298 12 H 3.422056 2.088041 4.392777 4.321256 5.162899 13 C 1.342399 2.510507 3.349962 3.187166 3.818676 14 H 2.088042 3.422059 4.013801 3.569635 4.551568 15 H 1.085203 2.878701 2.824805 3.189255 2.662831 16 H 2.878709 1.085203 3.325713 3.988371 3.582462 6 7 8 9 10 6 C 0.000000 7 H 1.085642 0.000000 8 H 1.087508 1.843926 0.000000 9 H 3.473284 3.247001 3.395999 0.000000 10 H 4.363430 4.850592 4.953912 5.235970 0.000000 11 C 3.349920 3.187111 3.818525 2.119346 3.486462 12 H 4.013758 3.569569 4.551366 2.415332 4.283767 13 C 3.629327 3.713167 4.268204 3.486464 2.119348 14 H 4.392605 4.320902 5.162747 4.283767 2.415338 15 H 3.325741 3.988339 3.582617 3.938136 1.844719 16 H 2.824869 3.189445 2.662824 1.844719 3.938142 11 12 13 14 15 11 C 0.000000 12 H 1.089775 0.000000 13 C 1.463681 2.164856 0.000000 14 H 2.164857 2.390544 1.089775 0.000000 15 H 2.815781 3.871298 2.131787 3.075691 0.000000 16 H 2.131791 3.075692 2.815795 3.871310 2.312073 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): 3.9646052 2.5242287 1.7769598 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0289267317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000062 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.568365882 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.78D-02 1.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-02 3.93D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.81D-05 2.22D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.96D-08 8.89D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-11 2.59D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-14 3.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.002742090 -0.000447412 0.000673496 2 6 0.002741289 0.000444930 0.000672913 3 6 -0.004299579 -0.000004414 -0.000906029 4 1 -0.000279224 0.000008106 -0.000032846 5 1 -0.000407402 0.000004569 -0.000097211 6 6 -0.004299488 0.000008162 -0.000905852 7 1 -0.000279197 -0.000007841 -0.000032809 8 1 -0.000407382 -0.000004235 -0.000097174 9 1 0.000308485 0.000026743 0.000067606 10 1 0.000308621 -0.000027005 0.000067671 11 6 0.001596665 0.000065856 0.000238582 12 1 0.000142111 -0.000014029 0.000014661 13 6 0.001597041 -0.000067152 0.000238819 14 1 0.000142160 0.000013921 0.000014679 15 1 0.000196913 -0.000070136 0.000041769 16 1 0.000196897 0.000069937 0.000041724 ------------------------------------------------------------------- Cartesian Forces: Max 0.004299579 RMS 0.001127466 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.002438304 at pt 71 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 5.16483 # 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 0.737243 -1.539808 0.593028 2 6 0 0.738540 1.539248 0.592986 3 6 0 -2.011172 -0.665345 -0.333651 4 1 0 -1.668106 -1.239629 -1.188826 5 1 0 -2.364642 -1.240894 0.518744 6 6 0 -2.010552 0.666946 -0.333869 7 1 0 -1.666945 1.240631 -1.189230 8 1 0 -2.363489 1.243104 0.518335 9 1 0 0.786121 2.619646 0.491199 10 1 0 0.783885 -2.620249 0.491260 11 6 0 1.369579 0.731648 -0.273639 12 1 0 1.926902 1.193723 -1.088219 13 6 0 1.368954 -0.732769 -0.273628 14 1 0 1.925856 -1.195334 -1.088217 15 1 0 0.173168 -1.159693 1.438799 16 1 0 0.174103 1.159638 1.438743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.079056 0.000000 3 C 3.029390 3.644146 0.000000 4 H 3.008457 4.085212 1.085736 0.000000 5 H 3.117139 4.167066 1.087554 1.844169 0.000000 6 C 3.644074 3.029435 1.332291 2.117368 2.119476 7 H 4.085022 3.008625 2.117369 2.480260 3.092235 8 H 4.167099 3.117027 2.119477 3.092235 2.483998 9 H 4.160987 1.086225 4.392765 4.872341 4.983155 10 H 1.086225 4.160987 3.509198 3.277356 3.437528 11 C 2.512066 1.342187 3.658506 3.735107 4.296882 12 H 3.422583 2.087593 4.419721 4.342280 5.189127 13 C 1.342186 2.512071 3.381331 3.212200 3.850426 14 H 2.087594 3.422586 4.043569 3.595643 4.581787 15 H 1.085355 2.884324 2.856099 3.209532 2.700663 16 H 2.884331 1.085356 3.353710 4.006786 3.613057 6 7 8 9 10 6 C 0.000000 7 H 1.085736 0.000000 8 H 1.087554 1.844168 0.000000 9 H 3.509295 3.277660 3.437390 0.000000 10 H 4.392649 4.872064 4.983191 5.239895 0.000000 11 C 3.381287 3.212140 3.850273 2.118947 3.487595 12 H 4.043523 3.595572 4.581583 2.414373 4.283412 13 C 3.658400 3.734878 4.296790 3.487597 2.118948 14 H 4.419551 4.341929 5.188976 4.283412 2.414379 15 H 3.353744 4.006758 3.613214 3.944243 1.845001 16 H 2.856155 3.209713 2.700647 1.845001 3.944249 11 12 13 14 15 11 C 0.000000 12 H 1.089799 0.000000 13 C 1.464417 2.164771 0.000000 14 H 2.164773 2.389057 1.089799 0.000000 15 H 2.817981 3.872979 2.131801 3.075548 0.000000 16 H 2.131805 3.075549 2.817993 3.872991 2.319331 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): 3.9566001 2.4759991 1.7520807 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.3381307820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000121 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569020875 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-02 1.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-02 4.02D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.79D-05 2.26D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.74D-08 8.96D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.68D-11 2.64D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.58D-14 3.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.002372957 -0.000320302 0.000554010 2 6 0.002372149 0.000318197 0.000553516 3 6 -0.003844144 -0.000007451 -0.000773098 4 1 -0.000246080 0.000008034 -0.000021972 5 1 -0.000375757 0.000004490 -0.000090600 6 6 -0.003844115 0.000010742 -0.000772966 7 1 -0.000246066 -0.000007805 -0.000021942 8 1 -0.000375747 -0.000004186 -0.000090570 9 1 0.000258030 0.000018945 0.000056288 10 1 0.000258162 -0.000019162 0.000056350 11 6 0.001525703 0.000049515 0.000225086 12 1 0.000135637 -0.000009875 0.000016297 13 6 0.001526128 -0.000050739 0.000225309 14 1 0.000135696 0.000009777 0.000016320 15 1 0.000173728 -0.000050797 0.000033998 16 1 0.000173722 0.000050617 0.000033974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003844144 RMS 0.001002654 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000137 at pt 67 Maximum DWI gradient std dev = 0.002477444 at pt 72 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 5.45178 # 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 0.751059 -1.541486 0.596151 2 6 0 0.752351 1.540914 0.596106 3 6 0 -2.033891 -0.665267 -0.338072 4 1 0 -1.684578 -1.239515 -1.190848 5 1 0 -2.391343 -1.240730 0.512773 6 6 0 -2.033271 0.666887 -0.338290 7 1 0 -1.683416 1.240533 -1.191249 8 1 0 -2.390189 1.242961 0.512366 9 1 0 0.803728 2.621186 0.494936 10 1 0 0.801502 -2.621804 0.495001 11 6 0 1.378840 0.731971 -0.272276 12 1 0 1.936716 1.193146 -1.087014 13 6 0 1.378218 -0.733099 -0.272263 14 1 0 1.935676 -1.194764 -1.087009 15 1 0 0.184662 -1.162577 1.441085 16 1 0 0.185597 1.162511 1.441028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.082400 0.000000 3 C 3.065368 3.674652 0.000000 4 H 3.035931 4.106411 1.085821 0.000000 5 H 3.157862 4.198487 1.087597 1.844408 0.000000 6 C 3.674587 3.065406 1.332154 2.117266 2.119322 7 H 4.106226 3.036088 2.117266 2.480049 3.092170 8 H 4.198524 3.157744 2.119322 3.092170 2.483691 9 H 4.164235 1.086215 4.421171 4.892703 5.012303 10 H 1.086215 4.164235 3.544221 3.306569 3.478784 11 C 2.513341 1.342000 3.688270 3.757002 4.326908 12 H 3.423016 2.087236 4.447509 4.363759 5.216815 13 C 1.341999 2.513346 3.413418 3.237433 3.883756 14 H 2.087237 3.423020 4.074155 3.622019 4.613513 15 H 1.085491 2.888793 2.886988 3.229094 2.739283 16 H 2.888800 1.085492 3.381138 4.024184 3.643877 6 7 8 9 10 6 C 0.000000 7 H 1.085821 0.000000 8 H 1.087596 1.844407 0.000000 9 H 3.544307 3.306857 3.478637 0.000000 10 H 4.421063 4.892433 5.012345 5.242990 0.000000 11 C 3.413370 3.237369 3.883601 2.118608 3.488530 12 H 4.074105 3.621942 4.613307 2.413612 4.283144 13 C 3.688168 3.756775 4.326817 3.488532 2.118609 14 H 4.447344 4.363412 5.216667 4.283144 2.413618 15 H 3.381175 4.024157 3.644035 3.949089 1.845240 16 H 2.887038 3.229269 2.739263 1.845239 3.949094 11 12 13 14 15 11 C 0.000000 12 H 1.089819 0.000000 13 C 1.465070 2.164754 0.000000 14 H 2.164755 2.387910 1.089818 0.000000 15 H 2.819749 3.874327 2.131805 3.075442 0.000000 16 H 2.131808 3.075443 2.819761 3.874338 2.325088 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): 3.9502581 2.4287193 1.7276094 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.6638771895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.76D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000173 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569602812 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.72D-02 1.10D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-02 4.12D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.76D-05 2.29D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.53D-08 9.03D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.49D-11 2.68D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.49D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.002045141 -0.000223446 0.000449352 2 6 0.002044388 0.000221638 0.000448963 3 6 -0.003426276 -0.000010315 -0.000655138 4 1 -0.000214440 0.000008337 -0.000010981 5 1 -0.000345536 0.000004811 -0.000085466 6 6 -0.003426280 0.000013230 -0.000655031 7 1 -0.000214436 -0.000008139 -0.000010955 8 1 -0.000345535 -0.000004535 -0.000085440 9 1 0.000215622 0.000013025 0.000046685 10 1 0.000215757 -0.000013203 0.000046746 11 6 0.001444368 0.000036531 0.000211216 12 1 0.000129504 -0.000006680 0.000018094 13 6 0.001444838 -0.000037676 0.000211462 14 1 0.000129587 0.000006590 0.000018133 15 1 0.000151638 -0.000035656 0.000026179 16 1 0.000151658 0.000035488 0.000026180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003426280 RMS 0.000889704 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000134 at pt 67 Maximum DWI gradient std dev = 0.002723691 at pt 72 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 5.73872 # 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 0.764474 -1.542786 0.598980 2 6 0 0.765762 1.542202 0.598933 3 6 0 -2.056690 -0.665204 -0.342281 4 1 0 -1.700552 -1.239399 -1.192365 5 1 0 -2.419102 -1.240576 0.506576 6 6 0 -2.056071 0.666844 -0.342498 7 1 0 -1.699389 1.240431 -1.192765 8 1 0 -2.417948 1.242829 0.506170 9 1 0 0.820316 2.622369 0.498419 10 1 0 0.818102 -2.623002 0.498489 11 6 0 1.388675 0.732259 -0.270830 12 1 0 1.947265 1.192722 -1.085501 13 6 0 1.388057 -0.733394 -0.270815 14 1 0 1.946234 -1.194347 -1.085492 15 1 0 0.195870 -1.164786 1.442994 16 1 0 0.196806 1.164708 1.442937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.084988 0.000000 3 C 3.100822 3.704694 0.000000 4 H 3.062240 4.126591 1.085899 0.000000 5 H 3.199223 4.230335 1.087636 1.844645 0.000000 6 C 3.704635 3.100852 1.332047 2.117174 2.119190 7 H 4.126412 3.062388 2.117175 2.479830 3.092109 8 H 4.230376 3.199100 2.119190 3.092109 2.483405 9 H 4.166743 1.086205 4.448829 4.911901 5.041452 10 H 1.086205 4.166743 3.578310 3.334211 3.520036 11 C 2.514364 1.341833 3.718676 3.778887 4.358394 12 H 3.423372 2.086961 4.476151 4.385567 5.246027 13 C 1.341833 2.514368 3.446163 3.262637 3.918677 14 H 2.086962 3.423375 4.105576 3.648629 4.646823 15 H 1.085612 2.892231 2.917330 3.247629 2.778614 16 H 2.892237 1.085612 3.407907 4.040361 3.674934 6 7 8 9 10 6 C 0.000000 7 H 1.085900 0.000000 8 H 1.087636 1.844644 0.000000 9 H 3.578383 3.334482 3.519879 0.000000 10 H 4.448731 4.911641 5.041501 5.245371 0.000000 11 C 3.446113 3.262567 3.918519 2.118323 3.489295 12 H 4.105521 3.648544 4.646613 2.413029 4.282964 13 C 3.718578 3.778664 4.358307 3.489297 2.118324 14 H 4.475993 4.385227 5.245884 4.282964 2.413034 15 H 3.407944 4.040334 3.675091 3.952809 1.845442 16 H 2.917380 3.247802 2.778592 1.845441 3.952814 11 12 13 14 15 11 C 0.000000 12 H 1.089834 0.000000 13 C 1.465653 2.164797 0.000000 14 H 2.164799 2.387069 1.089834 0.000000 15 H 2.821127 3.875373 2.131795 3.075368 0.000000 16 H 2.131798 3.075368 2.821137 3.875383 2.329495 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): 3.9454514 2.3824631 1.7035467 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.0062018391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000219 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.570119015 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.69D-02 1.11D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-02 4.22D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.74D-05 2.32D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.32D-08 9.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.29D-11 2.71D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.41D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.001757677 -0.000151890 0.000358852 2 6 0.001757042 0.000150310 0.000358577 3 6 -0.003046632 -0.000013302 -0.000551564 4 1 -0.000185046 0.000009092 0.000000168 5 1 -0.000316897 0.000005610 -0.000081988 6 6 -0.003046627 0.000015918 -0.000551466 7 1 -0.000185049 -0.000008917 0.000000193 8 1 -0.000316899 -0.000005357 -0.000081964 9 1 0.000180147 0.000008640 0.000038385 10 1 0.000180284 -0.000008786 0.000038443 11 6 0.001356139 0.000026216 0.000197471 12 1 0.000123203 -0.000004348 0.000019692 13 6 0.001356623 -0.000027294 0.000197752 14 1 0.000123314 0.000004263 0.000019752 15 1 0.000131337 -0.000024277 0.000018834 16 1 0.000131383 0.000024121 0.000018863 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046632 RMS 0.000788327 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000135 at pt 67 Maximum DWI gradient std dev = 0.003259114 at pt 72 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 6.02567 # 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 0.777487 -1.543765 0.601504 2 6 0 0.778770 1.543169 0.601455 3 6 0 -2.079542 -0.665153 -0.346265 4 1 0 -1.715843 -1.239276 -1.193283 5 1 0 -2.447971 -1.240433 0.500108 6 6 0 -2.078922 0.666812 -0.346481 7 1 0 -1.714680 1.240323 -1.193680 8 1 0 -2.446817 1.242710 0.499705 9 1 0 0.835966 2.623253 0.501631 10 1 0 0.833765 -2.623900 0.501706 11 6 0 1.399048 0.732514 -0.269299 12 1 0 1.958564 1.192428 -1.083660 13 6 0 1.398434 -0.733657 -0.269282 14 1 0 1.957544 -1.194061 -1.083645 15 1 0 0.206713 -1.166410 1.444477 16 1 0 0.207655 1.166320 1.444424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.086934 0.000000 3 C 3.135736 3.734274 0.000000 4 H 3.087178 4.145622 1.085971 0.000000 5 H 3.241276 4.262694 1.087674 1.844881 0.000000 6 C 3.734220 3.135759 1.331965 2.117090 2.119078 7 H 4.145447 3.087316 2.117091 2.479599 3.092052 8 H 4.262738 3.241148 2.119079 3.092051 2.483143 9 H 4.168625 1.086194 4.475793 4.929868 5.070731 10 H 1.086194 4.168625 3.611523 3.360159 3.561428 11 C 2.515171 1.341685 3.749664 3.800559 4.391362 12 H 3.423664 2.086755 4.505625 4.407547 5.276806 13 C 1.341685 2.515175 3.479502 3.287575 3.955201 14 H 2.086756 3.423667 4.137817 3.675301 4.681771 15 H 1.085718 2.894780 2.947029 3.264860 2.818627 16 H 2.894786 1.085718 3.433967 4.055150 3.706284 6 7 8 9 10 6 C 0.000000 7 H 1.085971 0.000000 8 H 1.087674 1.844880 0.000000 9 H 3.611583 3.360413 3.561259 0.000000 10 H 4.475707 4.929617 5.070788 5.247153 0.000000 11 C 3.479447 3.287500 3.955040 2.118086 3.489916 12 H 4.137753 3.675204 4.681555 2.412599 4.282864 13 C 3.749571 3.800341 4.391278 3.489918 2.118087 14 H 4.505476 4.407217 5.276669 4.282864 2.412603 15 H 3.434001 4.055119 3.706437 3.955561 1.845613 16 H 2.947081 3.265034 2.818608 1.845613 3.955565 11 12 13 14 15 11 C 0.000000 12 H 1.089845 0.000000 13 C 1.466172 2.164893 0.000000 14 H 2.164895 2.386490 1.089845 0.000000 15 H 2.822163 3.876155 2.131770 3.075317 0.000000 16 H 2.131772 3.075317 2.822172 3.876163 2.332730 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): 3.9420406 2.3372942 1.6798933 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.3650066016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000258 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.570576639 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.67D-02 1.12D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-02 4.32D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.72D-05 2.36D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.11D-08 9.11D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.10D-11 2.73D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.32D-14 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.001509512 -0.000100571 0.000281882 2 6 0.001509040 0.000099171 0.000281713 3 6 -0.002705951 -0.000016750 -0.000461586 4 1 -0.000158475 0.000010375 0.000011641 5 1 -0.000290156 0.000006984 -0.000080404 6 6 -0.002705876 0.000019130 -0.000461485 7 1 -0.000158479 -0.000010217 0.000011667 8 1 -0.000290154 -0.000006748 -0.000080380 9 1 0.000150729 0.000005498 0.000031186 10 1 0.000150859 -0.000005620 0.000031239 11 6 0.001264680 0.000018157 0.000183992 12 1 0.000116553 -0.000002739 0.000020891 13 6 0.001265135 -0.000019184 0.000184291 14 1 0.000116679 0.000002657 0.000020968 15 1 0.000112921 -0.000016119 0.000012165 16 1 0.000112983 0.000015976 0.000012219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705951 RMS 0.000698327 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000136 at pt 67 Maximum DWI gradient std dev = 0.004221815 at pt 17 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 6.31262 # 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 0.790101 -1.544481 0.603710 2 6 0 0.791381 1.543872 0.603660 3 6 0 -2.102417 -0.665111 -0.350010 4 1 0 -1.730259 -1.239147 -1.193491 5 1 0 -2.478025 -1.240300 0.493311 6 6 0 -2.101797 0.666791 -0.350225 7 1 0 -1.729094 1.240207 -1.193886 8 1 0 -2.476870 1.242602 0.492910 9 1 0 0.850762 2.623894 0.504548 10 1 0 0.848573 -2.624554 0.504628 11 6 0 1.409913 0.732742 -0.267688 12 1 0 1.970604 1.192241 -1.081485 13 6 0 1.409303 -0.733894 -0.267668 14 1 0 1.969597 -1.193883 -1.081462 15 1 0 0.217125 -1.167549 1.445497 16 1 0 0.218075 1.167446 1.445450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.088353 0.000000 3 C 3.170100 3.763397 0.000000 4 H 3.110527 4.163366 1.086038 0.000000 5 H 3.284108 4.295673 1.087711 1.845117 0.000000 6 C 3.763348 3.170117 1.331902 2.117010 2.118984 7 H 4.163194 3.110656 2.117011 2.479354 3.091997 8 H 4.295719 3.283975 2.118984 3.091997 2.482902 9 H 4.169995 1.086184 4.502120 4.946523 5.100288 10 H 1.086184 4.169995 3.643922 3.384278 3.603130 11 C 2.515799 1.341553 3.781168 3.821798 4.425842 12 H 3.423904 2.086607 4.535892 4.429513 5.309194 13 C 1.341552 2.515802 3.513359 3.311991 3.993352 14 H 2.086608 3.423907 4.170842 3.701829 4.718412 15 H 1.085811 2.896595 2.975998 3.280501 2.859333 16 H 2.896599 1.085811 3.459281 4.068378 3.738016 6 7 8 9 10 6 C 0.000000 7 H 1.086038 0.000000 8 H 1.087710 1.845116 0.000000 9 H 3.643966 3.384512 3.602948 0.000000 10 H 4.502045 4.946282 5.100353 5.248449 0.000000 11 C 3.513299 3.311908 3.993188 2.117889 3.490417 12 H 4.170766 3.701717 4.718187 2.412297 4.282830 13 C 3.781079 3.821583 4.425760 3.490419 2.117890 14 H 4.535754 4.429194 5.309065 4.282831 2.412301 15 H 3.459309 4.068342 3.738162 3.957514 1.845760 16 H 2.976056 3.280679 2.859319 1.845759 3.957518 11 12 13 14 15 11 C 0.000000 12 H 1.089853 0.000000 13 C 1.466636 2.165030 0.000000 14 H 2.165031 2.386125 1.089853 0.000000 15 H 2.822916 3.876718 2.131732 3.075285 0.000000 16 H 2.131734 3.075285 2.822923 3.876724 2.334995 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): 3.9398862 2.2932659 1.6566503 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.7401367855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.79D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000293 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.570982668 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D-02 1.13D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-02 4.42D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.70D-05 2.39D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.90D-08 9.13D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.91D-11 2.74D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.24D-14 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.001298248 -0.000064963 0.000217195 2 6 0.001297949 0.000063714 0.000217109 3 6 -0.002404228 -0.000020970 -0.000384146 4 1 -0.000135066 0.000012300 0.000023798 5 1 -0.000265503 0.000009039 -0.000081046 6 6 -0.002404016 0.000023156 -0.000384030 7 1 -0.000135061 -0.000012159 0.000023829 8 1 -0.000265488 -0.000008814 -0.000081019 9 1 0.000126625 0.000003336 0.000024984 10 1 0.000126736 -0.000003439 0.000025030 11 6 0.001173565 0.000012129 0.000171023 12 1 0.000109740 -0.000001701 0.000021714 13 6 0.001173960 -0.000013122 0.000171307 14 1 0.000109863 0.000001619 0.000021799 15 1 0.000096306 -0.000010622 0.000006190 16 1 0.000096370 0.000010497 0.000006261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404228 RMS 0.000619344 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000133 at pt 45 Maximum DWI gradient std dev = 0.005828364 at pt 13 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 6.59956 # 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 0.802325 -1.544990 0.605590 2 6 0 0.803602 1.544370 0.605539 3 6 0 -2.125287 -0.665076 -0.353501 4 1 0 -1.743594 -1.239009 -1.192861 5 1 0 -2.509362 -1.240176 0.486106 6 6 0 -2.124664 0.666777 -0.353715 7 1 0 -1.742424 1.240083 -1.193253 8 1 0 -2.508202 1.242504 0.485708 9 1 0 0.864796 2.624346 0.507144 10 1 0 0.862620 -2.625019 0.507229 11 6 0 1.421224 0.732945 -0.265999 12 1 0 1.983376 1.192136 -1.078969 13 6 0 1.420618 -0.734106 -0.265977 14 1 0 1.982382 -1.193789 -1.078937 15 1 0 0.227027 -1.168311 1.446009 16 1 0 0.227987 1.168197 1.445968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.089361 0.000000 3 C 3.203907 3.792071 0.000000 4 H 3.132052 4.179671 1.086100 0.000000 5 H 3.327831 4.329398 1.087747 1.845354 0.000000 6 C 3.792024 3.203917 1.331854 2.116932 2.118905 7 H 4.179500 3.132171 2.116932 2.479093 3.091945 8 H 4.329444 3.327691 2.118905 3.091945 2.482680 9 H 4.170966 1.086174 4.527870 4.961776 5.130293 10 H 1.086174 4.170966 3.675571 3.406417 3.645339 11 C 2.516285 1.341435 3.813117 3.842362 4.461880 12 H 3.424103 2.086505 4.566909 4.451263 5.343248 13 C 1.341435 2.516288 3.547657 3.335607 4.033172 14 H 2.086506 3.424105 4.204610 3.727991 4.756814 15 H 1.085891 2.897839 3.004141 3.294234 2.900758 16 H 2.897841 1.085891 3.483802 4.079851 3.770234 6 7 8 9 10 6 C 0.000000 7 H 1.086100 0.000000 8 H 1.087747 1.845354 0.000000 9 H 3.675599 3.406631 3.645142 0.000000 10 H 4.527805 4.961544 5.130365 5.249365 0.000000 11 C 3.547591 3.335515 4.033002 2.117725 3.490823 12 H 4.204520 3.727861 4.756577 2.412094 4.282849 13 C 3.813030 3.842148 4.461798 3.490824 2.117725 14 H 4.566781 4.450954 5.343125 4.282850 2.412096 15 H 3.483821 4.079805 3.770369 3.958846 1.845883 16 H 3.004204 3.294416 2.900749 1.845883 3.958848 11 12 13 14 15 11 C 0.000000 12 H 1.089858 0.000000 13 C 1.467051 2.165194 0.000000 14 H 2.165195 2.385926 1.089858 0.000000 15 H 2.823447 3.877111 2.131687 3.075268 0.000000 16 H 2.131688 3.075268 2.823452 3.877115 2.336508 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): 3.9388563 2.2504231 1.6338184 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.1314307750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.80D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000323 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571343737 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D-02 1.13D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-02 4.52D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.69D-05 2.42D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.71D-08 9.15D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.73D-11 2.75D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.17D-14 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.001119664 -0.000041261 0.000162888 2 6 0.001119512 0.000040149 0.000162857 3 6 -0.002139354 -0.000026463 -0.000317843 4 1 -0.000115068 0.000015028 0.000037115 5 1 -0.000242772 0.000011908 -0.000084271 6 6 -0.002138953 0.000028474 -0.000317710 7 1 -0.000115044 -0.000014908 0.000037154 8 1 -0.000242736 -0.000011687 -0.000084234 9 1 0.000107070 0.000001922 0.000019673 10 1 0.000107154 -0.000002012 0.000019710 11 6 0.001085574 0.000007956 0.000158976 12 1 0.000103103 -0.000001097 0.000022341 13 6 0.001085902 -0.000008921 0.000159216 14 1 0.000103208 0.000001015 0.000022422 15 1 0.000081342 -0.000007177 0.000000815 16 1 0.000081399 0.000007072 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139354 RMS 0.000550540 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000123 at pt 68 Maximum DWI gradient std dev = 0.008329319 at pt 13 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 6.88651 # 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 0.814164 -1.545349 0.607128 2 6 0 0.815440 1.544717 0.607078 3 6 0 -2.148121 -0.665047 -0.356722 4 1 0 -1.755638 -1.238863 -1.191248 5 1 0 -2.542086 -1.240058 0.478398 6 6 0 -2.147493 0.666770 -0.356934 7 1 0 -1.754459 1.239950 -1.191637 8 1 0 -2.540917 1.242417 0.478003 9 1 0 0.878165 2.624659 0.509395 10 1 0 0.875998 -2.625346 0.509483 11 6 0 1.432936 0.733126 -0.264234 12 1 0 1.996883 1.192090 -1.076093 13 6 0 1.432333 -0.734299 -0.264210 14 1 0 1.995902 -1.193754 -1.076052 15 1 0 0.236324 -1.168806 1.445954 16 1 0 0.237294 1.168680 1.445920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090067 0.000000 3 C 3.237139 3.820296 0.000000 4 H 3.151503 4.194369 1.086159 0.000000 5 H 3.372564 4.364002 1.087783 1.845595 0.000000 6 C 3.820249 3.237141 1.331817 2.116853 2.118838 7 H 4.194195 3.151609 2.116853 2.478814 3.091895 8 H 4.364044 3.372414 2.118838 3.091895 2.482476 9 H 4.171645 1.086164 4.553102 4.975531 5.160923 10 H 1.086164 4.171645 3.706532 3.426416 3.688264 11 C 2.516665 1.341330 3.845441 3.862007 4.499529 12 H 3.424271 2.086436 4.598643 4.472606 5.379036 13 C 1.341330 2.516667 3.582319 3.358146 4.074711 14 H 2.086437 3.424273 4.239091 3.753579 4.797062 15 H 1.085962 2.898671 3.031335 3.305700 2.942925 16 H 2.898673 1.085962 3.507461 4.089339 3.803035 6 7 8 9 10 6 C 0.000000 7 H 1.086159 0.000000 8 H 1.087783 1.845595 0.000000 9 H 3.706544 3.426607 3.688048 0.000000 10 H 4.553044 4.975302 5.160998 5.250006 0.000000 11 C 3.582244 3.358040 4.074531 2.117586 3.491154 12 H 4.238987 3.753426 4.796809 2.411961 4.282903 13 C 3.845354 3.861790 4.499445 3.491155 2.117586 14 H 4.598523 4.472303 5.378917 4.282903 2.411962 15 H 3.507468 4.089280 3.803156 3.959732 1.845988 16 H 3.031403 3.305884 2.942917 1.845988 3.959734 11 12 13 14 15 11 C 0.000000 12 H 1.089861 0.000000 13 C 1.467425 2.165374 0.000000 14 H 2.165375 2.385845 1.089861 0.000000 15 H 2.823822 3.877385 2.131641 3.075264 0.000000 16 H 2.131642 3.075264 2.823825 3.877388 2.337486 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): 3.9388370 2.2088045 1.6113985 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.5387850438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.81D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000348 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571665807 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.61D-02 1.14D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-02 4.62D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.67D-05 2.45D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.52D-08 9.15D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.56D-11 2.76D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.11D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000968156 -0.000026246 0.000116848 2 6 0.000968106 0.000025263 0.000116854 3 6 -0.001906701 -0.000033868 -0.000260993 4 1 -0.000098699 0.000018717 0.000052042 5 1 -0.000221420 0.000015781 -0.000090406 6 6 -0.001906086 0.000035708 -0.000260846 7 1 -0.000098654 -0.000018622 0.000052095 8 1 -0.000221358 -0.000015558 -0.000090352 9 1 0.000091201 0.000001058 0.000015126 10 1 0.000091260 -0.000001138 0.000015154 11 6 0.001002078 0.000005394 0.000148205 12 1 0.000096888 -0.000000818 0.000022995 13 6 0.001002354 -0.000006324 0.000148390 14 1 0.000096969 0.000000738 0.000023066 15 1 0.000067928 -0.000005198 -0.000004128 16 1 0.000067978 0.000005112 -0.000004050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906701 RMS 0.000490537 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000104 at pt 68 Maximum DWI gradient std dev = 0.012087048 at pt 13 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 = 0.28695 NET REACTION COORDINATE UP TO THIS POINT = 7.17346 # 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 0.825612 -1.545608 0.608308 2 6 0 0.826888 1.544964 0.608258 3 6 0 -2.170884 -0.665022 -0.359657 4 1 0 -1.766190 -1.238711 -1.188493 5 1 0 -2.576305 -1.239946 0.470073 6 6 0 -2.170248 0.666767 -0.359866 7 1 0 -1.764997 1.239809 -1.188877 8 1 0 -2.575121 1.242338 0.469683 9 1 0 0.890951 2.624882 0.511276 10 1 0 0.888792 -2.625581 0.511367 11 6 0 1.445010 0.733290 -0.262390 12 1 0 2.011149 1.192081 -1.072821 13 6 0 1.444410 -0.734474 -0.262363 14 1 0 2.010180 -1.193758 -1.072772 15 1 0 0.244907 -1.169131 1.445264 16 1 0 0.245887 1.168995 1.445237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090573 0.000000 3 C 3.269767 3.848056 0.000000 4 H 3.168614 4.207281 1.086216 0.000000 5 H 3.418418 4.399607 1.087821 1.845841 0.000000 6 C 3.848005 3.269758 1.331789 2.116774 2.118782 7 H 4.207099 3.168703 2.116774 2.478521 3.091848 8 H 4.399642 3.418252 2.118782 3.091848 2.482285 9 H 4.172130 1.086154 4.577862 4.987681 5.192346 10 H 1.086154 4.172130 3.736856 3.444105 3.732103 11 C 2.516972 1.341238 3.878070 3.880498 4.538848 12 H 3.424417 2.086392 4.631073 4.493375 5.416642 13 C 1.341237 2.516973 3.617269 3.379337 4.118023 14 H 2.086392 3.424419 4.274271 3.778410 4.839251 15 H 1.086024 2.899241 3.057435 3.314517 2.985842 16 H 2.899242 1.086024 3.530162 4.096588 3.836497 6 7 8 9 10 6 C 0.000000 7 H 1.086216 0.000000 8 H 1.087821 1.845841 0.000000 9 H 3.736849 3.444271 3.731864 0.000000 10 H 4.577808 4.987451 5.192421 5.250463 0.000000 11 C 3.617184 3.379213 4.117829 2.117465 3.491432 12 H 4.274148 3.778230 4.838979 2.411872 4.282976 13 C 3.877981 3.880272 4.538756 3.491433 2.117465 14 H 4.630957 4.493071 5.416522 4.282976 2.411872 15 H 3.530154 4.096512 3.836600 3.960334 1.846076 16 H 3.057505 3.314699 2.985828 1.846076 3.960335 11 12 13 14 15 11 C 0.000000 12 H 1.089863 0.000000 13 C 1.467765 2.165560 0.000000 14 H 2.165560 2.385838 1.089863 0.000000 15 H 2.824100 3.877588 2.131601 3.075273 0.000000 16 H 2.131602 3.075273 2.824102 3.877590 2.338127 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): 3.9397410 2.1684455 1.5893947 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.9622491253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.82D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000370 0.000000 -0.000036 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.571953913 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.59D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-02 4.73D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.66D-05 2.47D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D-08 9.16D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.40D-11 2.77D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.05D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000837871 -0.000017162 0.000077328 2 6 0.000837887 0.000016302 0.000077365 3 6 -0.001700438 -0.000043851 -0.000211925 4 1 -0.000086147 0.000023533 0.000069023 5 1 -0.000200569 0.000020889 -0.000099762 6 6 -0.001699616 0.000045518 -0.000211774 7 1 -0.000086084 -0.000023470 0.000069098 8 1 -0.000200490 -0.000020658 -0.000099684 9 1 0.000078153 0.000000577 0.000011226 10 1 0.000078194 -0.000000648 0.000011248 11 6 0.000923226 0.000004069 0.000138741 12 1 0.000091080 -0.000000789 0.000023835 13 6 0.000923468 -0.000004949 0.000138882 14 1 0.000091143 0.000000713 0.000023897 15 1 0.000056137 -0.000004207 -0.000008787 16 1 0.000056185 0.000004134 -0.000008710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700438 RMS 0.000437741 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 37 Maximum DWI gradient std dev = 0.017556877 at pt 17 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 7.46040 # 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 0.836657 -1.545808 0.609109 2 6 0 0.837933 1.545153 0.609060 3 6 0 -2.193533 -0.665000 -0.362289 4 1 0 -1.775056 -1.238558 -1.184420 5 1 0 -2.612119 -1.239836 0.460995 6 6 0 -2.192885 0.666768 -0.362495 7 1 0 -1.773842 1.239664 -1.184798 8 1 0 -2.610913 1.242265 0.460610 9 1 0 0.903217 2.625050 0.512764 10 1 0 0.901064 -2.625762 0.512859 11 6 0 1.457410 0.733440 -0.260462 12 1 0 2.026200 1.192089 -1.069115 13 6 0 1.456813 -0.734635 -0.260433 14 1 0 2.025243 -1.193780 -1.069059 15 1 0 0.252671 -1.169368 1.443869 16 1 0 0.253662 1.169223 1.443851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090962 0.000000 3 C 3.301740 3.875317 0.000000 4 H 3.183111 4.218214 1.086274 0.000000 5 H 3.465489 4.436321 1.087863 1.846094 0.000000 6 C 3.875259 3.301718 1.331768 2.116698 2.118733 7 H 4.218017 3.183178 2.116698 2.478223 3.091806 8 H 4.436344 3.465302 2.118733 3.091805 2.482101 9 H 4.172502 1.086146 4.602175 4.998105 5.224712 10 H 1.086146 4.172502 3.766564 3.459293 3.777028 11 C 2.517233 1.341156 3.910932 3.897604 4.579889 12 H 3.424549 2.086362 4.664176 4.513413 5.456144 13 C 1.341156 2.517234 3.652431 3.398922 4.163159 14 H 2.086362 3.424550 4.310128 3.802313 4.883473 15 H 1.086081 2.899666 3.082290 3.320296 3.029527 16 H 2.899667 1.086081 3.551800 4.101331 3.870694 6 7 8 9 10 6 C 0.000000 7 H 1.086274 0.000000 8 H 1.087863 1.846094 0.000000 9 H 3.766537 3.459431 3.776762 0.000000 10 H 4.602122 4.997868 5.224782 5.250813 0.000000 11 C 3.652330 3.398773 4.162944 2.117356 3.491674 12 H 4.309984 3.802101 4.883175 2.411807 4.283055 13 C 3.910837 3.897364 4.579785 3.491674 2.117356 14 H 4.664062 4.513102 5.456019 4.283056 2.411807 15 H 3.551773 4.101230 3.870774 3.960780 1.846152 16 H 3.082360 3.320472 3.029504 1.846152 3.960781 11 12 13 14 15 11 C 0.000000 12 H 1.089863 0.000000 13 C 1.468076 2.165742 0.000000 14 H 2.165742 2.385870 1.089863 0.000000 15 H 2.824326 3.877754 2.131571 3.075291 0.000000 16 H 2.131572 3.075291 2.824328 3.877756 2.338591 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): 3.9415134 2.1293815 1.5678178 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.4021250916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.82D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000388 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572212149 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.57D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-02 4.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.66D-05 2.45D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.18D-08 9.16D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.25D-11 2.78D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.00D-14 3.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000724204 -0.000011679 0.000043279 2 6 0.000724281 0.000010933 0.000043356 3 6 -0.001515560 -0.000057156 -0.000169260 4 1 -0.000077619 0.000029724 0.000088586 5 1 -0.000179230 0.000027527 -0.000112715 6 6 -0.001514585 0.000058648 -0.000169121 7 1 -0.000077551 -0.000029694 0.000088687 8 1 -0.000179148 -0.000027289 -0.000112607 9 1 0.000067202 0.000000335 0.000007895 10 1 0.000067233 -0.000000398 0.000007913 11 6 0.000848619 0.000003639 0.000130206 12 1 0.000085443 -0.000000959 0.000024877 13 6 0.000848856 -0.000004456 0.000130326 14 1 0.000085500 0.000000889 0.000024939 15 1 0.000046151 -0.000003838 -0.000013221 16 1 0.000046205 0.000003773 -0.000013140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515560 RMS 0.000390856 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 37 Maximum DWI gradient std dev = 0.025381015 at pt 13 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 = 0.28694 NET REACTION COORDINATE UP TO THIS POINT = 7.74734 # 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 0.847280 -1.545979 0.609514 2 6 0 0.848558 1.545313 0.609467 3 6 0 -2.216019 -0.664981 -0.364602 4 1 0 -1.782036 -1.238411 -1.178823 5 1 0 -2.649630 -1.239722 0.450998 6 6 0 -2.215357 0.666772 -0.364804 7 1 0 -1.780796 1.239523 -1.179195 8 1 0 -2.648397 1.242191 0.450620 9 1 0 0.914997 2.625192 0.513844 10 1 0 0.912849 -2.625916 0.513941 11 6 0 1.470099 0.733578 -0.258449 12 1 0 2.042037 1.192104 -1.064950 13 6 0 1.469505 -0.734785 -0.258418 14 1 0 2.041093 -1.193809 -1.064884 15 1 0 0.259547 -1.169569 1.441720 16 1 0 0.260553 1.169415 1.441713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.091292 0.000000 3 C 3.332996 3.902031 0.000000 4 H 3.194691 4.226952 1.086333 0.000000 5 H 3.513872 4.474243 1.087910 1.846358 0.000000 6 C 3.901962 3.332959 1.331753 2.116628 2.118690 7 H 4.226734 3.194733 2.116629 2.477935 3.091773 8 H 4.474248 3.513660 2.118689 3.091772 2.481914 9 H 4.172817 1.086138 4.626032 5.006649 5.258143 10 H 1.086138 4.172817 3.795645 3.471746 3.823186 11 C 2.517467 1.341084 3.943946 3.913082 4.622704 12 H 3.424671 2.086342 4.697904 4.532539 5.497601 13 C 1.341083 2.517468 3.687714 3.416621 4.210167 14 H 2.086342 3.424672 4.346615 3.825087 4.929796 15 H 1.086132 2.900028 3.105775 3.322656 3.074046 16 H 2.900030 1.086132 3.572282 4.103292 3.905716 6 7 8 9 10 6 C 0.000000 7 H 1.086333 0.000000 8 H 1.087910 1.846357 0.000000 9 H 3.795596 3.471852 3.822886 0.000000 10 H 4.625977 5.006401 5.258206 5.251108 0.000000 11 C 3.687596 3.416441 4.209926 2.117257 3.491892 12 H 4.346445 3.824834 4.929466 2.411753 4.283134 13 C 3.943842 3.912822 4.622584 3.491893 2.117257 14 H 4.697791 4.532219 5.497469 4.283134 2.411753 15 H 3.572230 4.103160 3.905765 3.961159 1.846219 16 H 3.105847 3.322827 3.074012 1.846219 3.961160 11 12 13 14 15 11 C 0.000000 12 H 1.089864 0.000000 13 C 1.468363 2.165915 0.000000 14 H 2.165915 2.385913 1.089864 0.000000 15 H 2.824532 3.877908 2.131551 3.075315 0.000000 16 H 2.131551 3.075315 2.824534 3.877910 2.338985 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): 3.9441310 2.0916501 1.5466895 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.8590506083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.83D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000404 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000123 0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572443939 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.56D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-02 4.94D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D-05 2.14D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.02D-08 9.15D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.11D-11 2.79D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.96D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000624681 -0.000007958 0.000014307 2 6 0.000624840 0.000007331 0.000014440 3 6 -0.001349380 -0.000074721 -0.000132028 4 1 -0.000073452 0.000037738 0.000111515 5 1 -0.000156505 0.000036143 -0.000129919 6 6 -0.001348328 0.000076049 -0.000131918 7 1 -0.000073396 -0.000037738 0.000111645 8 1 -0.000156439 -0.000035902 -0.000129780 9 1 0.000057869 0.000000208 0.000005099 10 1 0.000057895 -0.000000275 0.000005116 11 6 0.000778117 0.000003860 0.000121975 12 1 0.000079705 -0.000001272 0.000026007 13 6 0.000778373 -0.000004614 0.000122105 14 1 0.000079766 0.000001212 0.000026082 15 1 0.000038092 -0.000003806 -0.000017373 16 1 0.000038162 0.000003744 -0.000017272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349380 RMS 0.000349271 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 43 Maximum DWI gradient std dev = 0.036425976 at pt 17 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 = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 8.03427 # 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 0.857467 -1.546134 0.609513 2 6 0 0.858749 1.545457 0.609469 3 6 0 -2.238283 -0.664965 -0.366576 4 1 0 -1.786888 -1.238279 -1.171445 5 1 0 -2.688956 -1.239600 0.439873 6 6 0 -2.237605 0.666778 -0.366774 7 1 0 -1.785619 1.239392 -1.171809 8 1 0 -2.687694 1.242111 0.439503 9 1 0 0.926302 2.625319 0.514510 10 1 0 0.924161 -2.626055 0.514610 11 6 0 1.483028 0.733706 -0.256366 12 1 0 2.058609 1.192118 -1.060335 13 6 0 1.482438 -0.734926 -0.256332 14 1 0 2.057684 -1.193838 -1.060256 15 1 0 0.265517 -1.169757 1.438801 16 1 0 0.266544 1.169595 1.438811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.091592 0.000000 3 C 3.363462 3.928134 0.000000 4 H 3.202999 4.233230 1.086398 0.000000 5 H 3.563687 4.513482 1.087967 1.846638 0.000000 6 C 3.928051 3.363411 1.331744 2.116573 2.118649 7 H 4.232986 3.203015 2.116573 2.477671 3.091754 8 H 4.513467 3.563448 2.118649 3.091753 2.481712 9 H 4.173103 1.086132 4.649396 5.013106 5.292756 10 H 1.086132 4.173103 3.824057 3.481162 3.870718 11 C 2.517686 1.341020 3.977007 3.926632 4.667348 12 H 3.424786 2.086327 4.732161 4.550497 5.541052 13 C 1.341020 2.517687 3.723011 3.432097 4.259099 14 H 2.086327 3.424787 4.383633 3.846437 4.978261 15 H 1.086179 2.900363 3.127813 3.321211 3.119559 16 H 2.900364 1.086179 3.591545 4.102179 3.941711 6 7 8 9 10 6 C 0.000000 7 H 1.086398 0.000000 8 H 1.087966 1.846638 0.000000 9 H 3.823984 3.481233 3.870381 0.000000 10 H 4.649338 5.012843 5.292810 5.251374 0.000000 11 C 3.722872 3.431881 4.258829 2.117167 3.492095 12 H 4.383431 3.846135 4.977892 2.411706 4.283208 13 C 3.976894 3.926350 4.667211 3.492095 2.117166 14 H 4.732052 4.550168 5.540915 4.283208 2.411706 15 H 3.591460 4.102005 3.941720 3.961509 1.846278 16 H 3.127895 3.321382 3.119519 1.846278 3.961511 11 12 13 14 15 11 C 0.000000 12 H 1.089864 0.000000 13 C 1.468632 2.166078 0.000000 14 H 2.166078 2.385956 1.089864 0.000000 15 H 2.824729 3.878056 2.131537 3.075343 0.000000 16 H 2.131538 3.075343 2.824731 3.878058 2.339353 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): 3.9475986 2.0552944 1.5260448 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.3340768780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.83D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000417 0.000000 -0.000042 Rot= 1.000000 0.000000 0.000137 0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572652432 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.55D-02 1.17D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-02 5.05D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D-05 2.07D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.88D-08 9.14D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.99D-11 2.79D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.91D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000538601 -0.000004814 -0.000009702 2 6 0.000538884 0.000004260 -0.000009495 3 6 -0.001201743 -0.000097846 -0.000099745 4 1 -0.000074299 0.000048367 0.000139153 5 1 -0.000131313 0.000047378 -0.000152530 6 6 -0.001200679 0.000099033 -0.000099677 7 1 -0.000074269 -0.000048389 0.000139315 8 1 -0.000131282 -0.000047140 -0.000152360 9 1 0.000049905 0.000000154 0.000002831 10 1 0.000049933 -0.000000187 0.000002853 11 6 0.000712305 0.000004561 0.000113511 12 1 0.000073765 -0.000001662 0.000027042 13 6 0.000712605 -0.000005267 0.000113686 14 1 0.000073839 0.000001614 0.000027149 15 1 0.000031827 -0.000003873 -0.000021087 16 1 0.000031920 0.000003810 -0.000020944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201743 RMS 0.000313151 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 16 Maximum DWI gradient std dev = 0.052751268 at pt 144 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 = 0.28693 NET REACTION COORDINATE UP TO THIS POINT = 8.32119 # 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 0.867208 -1.546276 0.609108 2 6 0 0.868496 1.545588 0.609070 3 6 0 -2.260258 -0.664953 -0.368189 4 1 0 -1.789343 -1.238163 -1.161969 5 1 0 -2.730216 -1.239464 0.427358 6 6 0 -2.259562 0.666787 -0.368383 7 1 0 -1.788043 1.239275 -1.162325 8 1 0 -2.728922 1.242019 0.426996 9 1 0 0.937130 2.625435 0.514774 10 1 0 0.934996 -2.626181 0.514878 11 6 0 1.496130 0.733826 -0.254238 12 1 0 2.075809 1.192132 -1.055318 13 6 0 1.495547 -0.735058 -0.254199 14 1 0 2.074912 -1.193868 -1.055219 15 1 0 0.270611 -1.169927 1.435129 16 1 0 0.271673 1.169759 1.435164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.091864 0.000000 3 C 3.393064 3.953559 0.000000 4 H 3.207633 4.236739 1.086470 0.000000 5 H 3.615056 4.554148 1.088035 1.846945 0.000000 6 C 3.953458 3.393001 1.331740 2.116535 2.118611 7 H 4.236464 3.207627 2.116535 2.477438 3.091752 8 H 4.554109 3.614792 2.118610 3.091751 2.481483 9 H 4.173362 1.086126 4.672211 5.017220 5.328650 10 H 1.086127 4.173363 3.851736 3.487181 3.919748 11 C 2.517890 1.340964 4.009990 3.937899 4.713857 12 H 3.424896 2.086318 4.766801 4.566958 5.586490 13 C 1.340964 2.517891 3.758188 3.444947 4.309991 14 H 2.086319 3.424897 4.421024 3.865983 5.028854 15 H 1.086221 2.900666 3.148373 3.315567 3.166292 16 H 2.900668 1.086221 3.609560 4.097679 3.978865 6 7 8 9 10 6 C 0.000000 7 H 1.086470 0.000000 8 H 1.088034 1.846944 0.000000 9 H 3.851637 3.487214 3.919372 0.000000 10 H 4.672151 5.016942 5.328695 5.251616 0.000000 11 C 3.758025 3.444691 4.309688 2.117084 3.492285 12 H 4.420782 3.865621 5.028438 2.411666 4.283280 13 C 4.009870 3.937594 4.713704 3.492286 2.117084 14 H 4.766702 4.566627 5.586352 4.283281 2.411667 15 H 3.609426 4.097448 3.978821 3.961827 1.846333 16 H 3.148478 3.315752 3.166259 1.846332 3.961828 11 12 13 14 15 11 C 0.000000 12 H 1.089864 0.000000 13 C 1.468884 2.166232 0.000000 14 H 2.166232 2.386000 1.089864 0.000000 15 H 2.824913 3.878195 2.131528 3.075372 0.000000 16 H 2.131528 3.075372 2.824915 3.878197 2.339687 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): 3.9519419 2.0203636 1.5059320 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.8286618248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.84D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000427 0.000000 -0.000042 Rot= 1.000000 0.000000 0.000149 0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572840784 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.53D-02 1.17D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-02 5.16D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.64D-05 2.28D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-08 9.13D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-11 2.78D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.87D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000465672 -0.000001642 -0.000029036 2 6 0.000466122 0.000001194 -0.000028742 3 6 -0.001073399 -0.000127950 -0.000072402 4 1 -0.000081351 0.000062595 0.000172979 5 1 -0.000102126 0.000061851 -0.000181663 6 6 -0.001072358 0.000129030 -0.000072385 7 1 -0.000081356 -0.000062628 0.000173173 8 1 -0.000102144 -0.000061630 -0.000181469 9 1 0.000043174 0.000000074 0.000001069 10 1 0.000043201 -0.000000109 0.000001101 11 6 0.000652256 0.000005596 0.000104728 12 1 0.000067780 -0.000002062 0.000027853 13 6 0.000652638 -0.000006278 0.000104992 14 1 0.000067874 0.000002029 0.000028019 15 1 0.000026950 -0.000003880 -0.000024218 16 1 0.000027070 0.000003809 -0.000024000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073399 RMS 0.000283116 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000127 at pt 13 Maximum DWI gradient std dev = 0.076242004 at pt 143 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 = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 8.60811 # 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 0.876496 -1.546395 0.608314 2 6 0 0.877796 1.545698 0.608284 3 6 0 -2.281873 -0.664944 -0.369428 4 1 0 -1.789188 -1.238055 -1.150067 5 1 0 -2.773428 -1.239314 0.413176 6 6 0 -2.281161 0.666800 -0.369617 7 1 0 -1.787857 1.239164 -1.150413 8 1 0 -2.772103 1.241917 0.412824 9 1 0 0.947472 2.625532 0.514662 10 1 0 0.945348 -2.626289 0.514774 11 6 0 1.509335 0.733938 -0.252099 12 1 0 2.093502 1.192153 -1.049963 13 6 0 1.508761 -0.735184 -0.252053 14 1 0 2.092648 -1.193905 -1.049833 15 1 0 0.274878 -1.170058 1.430740 16 1 0 0.275993 1.169884 1.430815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092093 0.000000 3 C 3.421729 3.978236 0.000000 4 H 3.208247 4.237202 1.086551 0.000000 5 H 3.668014 4.596280 1.088116 1.847285 0.000000 6 C 3.978113 3.421660 1.331744 2.116510 2.118575 7 H 4.236890 3.208222 2.116510 2.477220 3.091766 8 H 4.596213 3.667730 2.118575 3.091765 2.481231 9 H 4.173581 1.086122 4.694413 5.018758 5.365857 10 H 1.086122 4.173581 3.878613 3.489494 3.970304 11 C 2.518077 1.340915 4.042758 3.946562 4.762181 12 H 3.425001 2.086317 4.801650 4.581617 5.633810 13 C 1.340915 2.518078 3.793101 3.454818 4.362776 14 H 2.086318 3.425001 4.458608 3.883380 5.081451 15 H 1.086259 2.900909 3.167447 3.305383 3.214405 16 H 2.900910 1.086260 3.626313 4.089510 4.017311 6 7 8 9 10 6 C 0.000000 7 H 1.086551 0.000000 8 H 1.088116 1.847284 0.000000 9 H 3.878485 3.489487 3.969886 0.000000 10 H 4.694352 5.018464 5.365896 5.251821 0.000000 11 C 3.792911 3.454519 4.362438 2.117011 3.492464 12 H 4.458312 3.882944 5.080977 2.411641 4.283358 13 C 4.042634 3.946238 4.762014 3.492465 2.117011 14 H 4.801575 4.581295 5.633683 4.283359 2.411642 15 H 3.626109 4.089203 4.017196 3.962080 1.846384 16 H 3.167599 3.305604 3.214402 1.846383 3.962082 11 12 13 14 15 11 C 0.000000 12 H 1.089862 0.000000 13 C 1.469123 2.166382 0.000000 14 H 2.166382 2.386057 1.089863 0.000000 15 H 2.825072 3.878314 2.131519 3.075402 0.000000 16 H 2.131520 3.075401 2.825074 3.878316 2.339942 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): 3.9571977 1.9869028 1.4864027 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.3444316937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.84D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000433 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000159 0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573012146 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.52D-02 1.18D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-02 5.27D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D-05 2.35D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D-08 9.12D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.77D-11 2.77D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-14 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000404915 0.000001620 -0.000044303 2 6 0.000405592 -0.000001967 -0.000043910 3 6 -0.000963666 -0.000165494 -0.000050190 4 1 -0.000095942 0.000080927 0.000213242 5 1 -0.000067878 0.000079675 -0.000217232 6 6 -0.000962646 0.000166492 -0.000050231 7 1 -0.000095987 -0.000080962 0.000213469 8 1 -0.000067947 -0.000079481 -0.000217014 9 1 0.000037522 -0.000000048 -0.000000257 10 1 0.000037552 0.000000025 -0.000000204 11 6 0.000598754 0.000006822 0.000096124 12 1 0.000062037 -0.000002431 0.000028461 13 6 0.000599269 -0.000007510 0.000096532 14 1 0.000062155 0.000002419 0.000028720 15 1 0.000023063 -0.000003818 -0.000026772 16 1 0.000023206 0.000003732 -0.000026435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963666 RMS 0.000259710 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000207 at pt 11 Maximum DWI gradient std dev = 0.108295925 at pt 142 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 = 0.28691 NET REACTION COORDINATE UP TO THIS POINT = 8.89503 # 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 0.885326 -1.546483 0.607151 2 6 0 0.886643 1.545777 0.607133 3 6 0 -2.303060 -0.664938 -0.370295 4 1 0 -1.786302 -1.237937 -1.135424 5 1 0 -2.818500 -1.239157 0.397035 6 6 0 -2.302332 0.666816 -0.370478 7 1 0 -1.784940 1.239039 -1.135760 8 1 0 -2.817143 1.241810 0.396692 9 1 0 0.957318 2.625603 0.514212 10 1 0 0.955208 -2.626370 0.514337 11 6 0 1.522566 0.734046 -0.249975 12 1 0 2.111550 1.192185 -1.044330 13 6 0 1.522007 -0.735305 -0.249918 14 1 0 2.110761 -1.193955 -1.044149 15 1 0 0.278360 -1.170125 1.425677 16 1 0 0.279557 1.169947 1.425812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092260 0.000000 3 C 3.449395 4.002104 0.000000 4 H 3.204585 4.234407 1.086642 0.000000 5 H 3.722488 4.639836 1.088209 1.847665 0.000000 6 C 4.001951 3.449327 1.331754 2.116486 2.118546 7 H 4.234052 3.204547 2.116487 2.476977 3.091790 8 H 4.639735 3.722192 2.118546 3.091789 2.480967 9 H 4.173742 1.086118 4.715939 5.017538 5.404341 10 H 1.086119 4.173741 3.904625 3.487884 4.022311 11 C 2.518244 1.340873 4.075175 3.952385 4.812173 12 H 3.425102 2.086326 4.836530 4.594240 5.682812 13 C 1.340873 2.518245 3.827608 3.461455 4.417285 14 H 2.086327 3.425103 4.496194 3.898380 5.135822 15 H 1.086295 2.901059 3.185037 3.290390 3.263956 16 H 2.901061 1.086295 3.641801 4.077452 4.057108 6 7 8 9 10 6 C 0.000000 7 H 1.086642 0.000000 8 H 1.088209 1.847663 0.000000 9 H 3.904464 3.487828 4.021847 0.000000 10 H 4.715881 5.017232 5.404376 5.251973 0.000000 11 C 3.827387 3.461103 4.416908 2.116949 3.492629 12 H 4.495825 3.897845 5.135272 2.411636 4.283449 13 C 4.075052 3.952044 4.811996 3.492630 2.116949 14 H 4.836496 4.593946 5.682711 4.283450 2.411637 15 H 3.641497 4.077038 4.056893 3.962235 1.846432 16 H 3.185271 3.290680 3.264016 1.846431 3.962236 11 12 13 14 15 11 C 0.000000 12 H 1.089860 0.000000 13 C 1.469351 2.166534 0.000000 14 H 2.166535 2.386141 1.089860 0.000000 15 H 2.825195 3.878406 2.131512 3.075435 0.000000 16 H 2.131512 3.075434 2.825197 3.878408 2.340073 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): 3.9633996 1.9549494 1.4675060 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.8829581111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000434 0.000000 -0.000036 Rot= 1.000000 0.000000 0.000169 0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573169522 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.51D-02 1.18D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-02 5.39D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D-05 2.36D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.53D-08 9.10D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.68D-11 2.76D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.79D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000354589 0.000004874 -0.000056142 2 6 0.000355556 -0.000005101 -0.000055638 3 6 -0.000869797 -0.000210245 -0.000032991 4 1 -0.000119153 0.000103296 0.000259428 5 1 -0.000028279 0.000100722 -0.000258806 6 6 -0.000868741 0.000211171 -0.000033092 7 1 -0.000119258 -0.000103324 0.000259689 8 1 -0.000028396 -0.000100559 -0.000258556 9 1 0.000032799 -0.000000199 -0.000001236 10 1 0.000032836 0.000000191 -0.000001148 11 6 0.000551625 0.000008110 0.000088448 12 1 0.000056749 -0.000002766 0.000028967 13 6 0.000552345 -0.000008839 0.000089070 14 1 0.000056893 0.000002785 0.000029367 15 1 0.000020035 -0.000003814 -0.000028938 16 1 0.000020195 0.000003698 -0.000028423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869797 RMS 0.000243198 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000278 at pt 13 Maximum DWI gradient std dev = 0.149649199 at pt 187 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 = 0.28691 NET REACTION COORDINATE UP TO THIS POINT = 9.18194 # 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 0.893683 -1.546537 0.605660 2 6 0 0.895027 1.545822 0.605658 3 6 0 -2.323724 -0.664936 -0.370816 4 1 0 -1.780492 -1.237785 -1.117653 5 1 0 -2.865384 -1.239002 0.378512 6 6 0 -2.322978 0.666836 -0.370993 7 1 0 -1.779097 1.238878 -1.117977 8 1 0 -2.863994 1.241707 0.378181 9 1 0 0.966656 2.625645 0.513467 10 1 0 0.964566 -2.626421 0.513615 11 6 0 1.535731 0.734148 -0.247881 12 1 0 2.129789 1.192232 -1.038474 13 6 0 1.535193 -0.735422 -0.247806 14 1 0 2.129098 -1.194023 -1.038215 15 1 0 0.281097 -1.170122 1.420007 16 1 0 0.282417 1.169943 1.420234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092359 0.000000 3 C 3.475979 4.025085 0.000000 4 H 3.196302 4.228082 1.086749 0.000000 5 H 3.778459 4.684819 1.088319 1.848108 0.000000 6 C 4.024894 3.475920 1.331772 2.116453 2.118532 7 H 4.227672 3.196259 2.116453 2.476663 3.091825 8 H 4.684676 3.778158 2.118532 3.091824 2.480709 9 H 4.173838 1.086115 4.736716 5.013329 5.444101 10 H 1.086116 4.173838 3.929694 3.482053 4.075746 11 C 2.518388 1.340837 4.107059 3.955042 4.863692 12 H 3.425200 2.086344 4.871203 4.604515 5.733280 13 C 1.340838 2.518390 3.861520 3.464502 4.473359 14 H 2.086347 3.425201 4.533539 3.910642 5.191723 15 H 1.086329 2.901108 3.201149 3.270237 3.315087 16 H 2.901110 1.086329 3.656037 4.061234 4.098396 6 7 8 9 10 6 C 0.000000 7 H 1.086749 0.000000 8 H 1.088319 1.848106 0.000000 9 H 3.929491 3.481938 4.075226 0.000000 10 H 4.736667 5.013015 5.444138 5.252066 0.000000 11 C 3.861259 3.464088 4.472935 2.116898 3.492782 12 H 4.533068 3.909973 5.191073 2.411653 4.283555 13 C 4.106944 3.954691 4.863512 3.492784 2.116897 14 H 4.871238 4.604276 5.733231 4.283556 2.411654 15 H 3.655585 4.060670 4.098039 3.962279 1.846478 16 H 3.201514 3.270643 3.315257 1.846477 3.962281 11 12 13 14 15 11 C 0.000000 12 H 1.089855 0.000000 13 C 1.469570 2.166692 0.000000 14 H 2.166692 2.386255 1.089856 0.000000 15 H 2.825279 3.878468 2.131506 3.075473 0.000000 16 H 2.131507 3.075472 2.825282 3.878471 2.340066 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): 3.9705658 1.9245666 1.4493023 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.4461526058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000430 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000184 0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573315757 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.50D-02 1.19D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.20D-02 5.50D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.66D-05 2.37D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.45D-08 9.08D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D-11 2.74D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.76D-14 3.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000313068 0.000007806 -0.000064868 2 6 0.000314399 -0.000007883 -0.000064232 3 6 -0.000788572 -0.000264401 -0.000020091 4 1 -0.000153549 0.000130667 0.000313631 5 1 0.000018673 0.000126293 -0.000309069 6 6 -0.000787399 0.000265243 -0.000020226 7 1 -0.000153753 -0.000130666 0.000313923 8 1 0.000018492 -0.000126165 -0.000308770 9 1 0.000028894 -0.000000342 -0.000001932 10 1 0.000028944 0.000000354 -0.000001792 11 6 0.000509868 0.000009345 0.000082059 12 1 0.000051962 -0.000003059 0.000029359 13 6 0.000510892 -0.000010154 0.000082989 14 1 0.000052133 0.000003125 0.000029967 15 1 0.000017890 -0.000004017 -0.000030862 16 1 0.000018059 0.000003853 -0.000030087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788572 RMS 0.000234349 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000429 at pt 15 Maximum DWI gradient std dev = 0.201685954 at pt 184 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 = 0.28690 NET REACTION COORDINATE UP TO THIS POINT = 9.46883 # 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 0.901551 -1.546563 0.603905 2 6 0 0.902935 1.545842 0.603925 3 6 0 -2.343718 -0.664937 -0.371048 4 1 0 -1.771433 -1.237579 -1.096229 5 1 0 -2.914118 -1.238856 0.356963 6 6 0 -2.342955 0.666858 -0.371218 7 1 0 -1.770007 1.238660 -1.096538 8 1 0 -2.912697 1.241614 0.356647 9 1 0 0.975474 2.625665 0.512485 10 1 0 0.973417 -2.626449 0.512672 11 6 0 1.548685 0.734246 -0.245831 12 1 0 2.147972 1.192291 -1.032481 13 6 0 1.548180 -0.735536 -0.245726 14 1 0 2.147428 -1.194104 -1.032103 15 1 0 0.283162 -1.170067 1.413858 16 1 0 0.284661 1.169890 1.414220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092405 0.000000 3 C 3.501367 4.047082 0.000000 4 H 3.182887 4.217843 1.086884 0.000000 5 H 3.836013 4.731324 1.088457 1.848648 0.000000 6 C 4.046841 3.501332 1.331795 2.116402 2.118541 7 H 4.217369 3.182853 2.116403 2.476240 3.091883 8 H 4.731127 3.835720 2.118540 3.091882 2.480471 9 H 4.173884 1.086113 4.756651 5.005808 5.485220 10 H 1.086113 4.173884 3.953717 3.471559 4.130688 11 C 2.518516 1.340808 4.138138 3.954042 4.916614 12 H 3.425295 2.086371 4.905310 4.611948 5.784962 13 C 1.340809 2.518518 3.894556 3.463414 4.530858 14 H 2.086374 3.425296 4.570274 3.919626 5.248881 15 H 1.086361 2.901080 3.215827 3.244450 3.368139 16 H 2.901083 1.086361 3.669080 4.040518 4.141502 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.088456 1.848646 0.000000 9 H 3.953458 3.471369 4.130104 0.000000 10 H 4.756622 5.005497 5.485266 5.252115 0.000000 11 C 3.894242 3.462925 4.530378 2.116856 3.492926 12 H 4.569659 3.918777 5.248093 2.411687 4.283673 13 C 4.138042 3.953694 4.916442 3.492928 2.116855 14 H 4.905455 4.611810 5.784999 4.283674 2.411689 15 H 3.668416 4.039747 4.140944 3.962240 1.846521 16 H 3.216395 3.245042 3.368487 1.846518 3.962243 11 12 13 14 15 11 C 0.000000 12 H 1.089848 0.000000 13 C 1.469782 2.166852 0.000000 14 H 2.166853 2.386395 1.089849 0.000000 15 H 2.825336 3.878508 2.131504 3.075514 0.000000 16 H 2.131505 3.075513 2.825341 3.878513 2.339957 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): 3.9786704 1.8958693 1.4318789 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.0366165191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000421 0.000000 -0.000023 Rot= 1.000000 0.000000 0.000213 0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573453588 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.49D-02 1.19D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-02 5.61D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.67D-05 2.36D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.37D-08 9.06D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D-11 2.72D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.73D-14 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000279506 0.000009808 -0.000070461 2 6 0.000281311 -0.000009692 -0.000069660 3 6 -0.000718022 -0.000332847 -0.000010431 4 1 -0.000205016 0.000165431 0.000379520 5 1 0.000078883 0.000159005 -0.000372474 6 6 -0.000716752 0.000333578 -0.000010513 7 1 -0.000205344 -0.000165348 0.000379820 8 1 0.000078608 -0.000158942 -0.000372130 9 1 0.000025756 -0.000000438 -0.000002380 10 1 0.000025829 0.000000477 -0.000002162 11 6 0.000472478 0.000010292 0.000076535 12 1 0.000047651 -0.000003259 0.000029357 13 6 0.000473943 -0.000011229 0.000077905 14 1 0.000047855 0.000003397 0.000030263 15 1 0.000016572 -0.000004531 -0.000032163 16 1 0.000016743 0.000004299 -0.000031026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718022 RMS 0.000235253 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000623 at pt 15 Maximum DWI gradient std dev = 0.266358532 at pt 180 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 = 0.28688 NET REACTION COORDINATE UP TO THIS POINT = 9.75571 # 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 0.908971 -1.546583 0.601984 2 6 0 0.910409 1.545857 0.602035 3 6 0 -2.362955 -0.664939 -0.371080 4 1 0 -1.759370 -1.237303 -1.070893 5 1 0 -2.964335 -1.238737 0.331894 6 6 0 -2.362180 0.666880 -0.371239 7 1 0 -1.757924 1.238376 -1.071182 8 1 0 -2.962891 1.241543 0.331599 9 1 0 0.983819 2.625682 0.511334 10 1 0 0.981811 -2.626472 0.511583 11 6 0 1.561293 0.734341 -0.243832 12 1 0 2.165817 1.192350 -1.026473 13 6 0 1.560839 -0.735647 -0.243683 14 1 0 2.165489 -1.194190 -1.025915 15 1 0 0.284729 -1.170007 1.407438 16 1 0 0.286487 1.169840 1.407997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092441 0.000000 3 C 3.525571 4.068106 0.000000 4 H 3.164524 4.203854 1.087039 0.000000 5 H 3.894896 4.779182 1.088611 1.849258 0.000000 6 C 4.067802 3.525579 1.331819 2.116320 2.118575 7 H 4.203310 3.164523 2.116321 2.475679 3.091947 8 H 4.778919 3.894637 2.118574 3.091946 2.480281 9 H 4.173921 1.086111 4.775744 4.995115 5.527553 10 H 1.086111 4.173920 3.976703 3.456602 4.186904 11 C 2.518640 1.340784 4.168202 3.949457 4.970494 12 H 3.425389 2.086398 4.938506 4.616523 5.837277 13 C 1.340785 2.518642 3.926499 3.458283 4.589291 14 H 2.086402 3.425391 4.606053 3.925353 5.306667 15 H 1.086390 2.901046 3.229312 3.213253 3.423147 16 H 2.901051 1.086390 3.681179 4.015565 4.186536 6 7 8 9 10 6 C 0.000000 7 H 1.087039 0.000000 8 H 1.088611 1.849257 0.000000 9 H 3.976374 3.456317 4.186246 0.000000 10 H 4.775753 4.994832 5.527623 5.252154 0.000000 11 C 3.926121 3.457711 4.588749 2.116819 3.493067 12 H 4.605237 3.924266 5.305697 2.411723 4.283794 13 C 4.168145 3.949140 4.970348 3.493069 2.116818 14 H 4.938822 4.616556 5.837458 4.283794 2.411726 15 H 3.680214 4.014511 4.185695 3.962194 1.846556 16 H 3.230184 3.214132 3.423774 1.846552 3.962198 11 12 13 14 15 11 C 0.000000 12 H 1.089838 0.000000 13 C 1.469988 2.167010 0.000000 14 H 2.167011 2.386540 1.089839 0.000000 15 H 2.825394 3.878550 2.131508 3.075556 0.000000 16 H 2.131509 3.075554 2.825403 3.878558 2.339848 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): 3.9875633 1.8688701 1.4152706 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.6549192520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000409 0.000000 -0.000017 Rot= 1.000000 0.000000 0.000250 0.000001 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573585096 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.48D-02 1.20D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-02 5.72D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.69D-05 2.36D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.32D-08 9.03D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.50D-11 2.70D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.72D-14 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000253866 0.000010220 -0.000072641 2 6 0.000256304 -0.000009850 -0.000071630 3 6 -0.000657278 -0.000409248 -0.000002940 4 1 -0.000274140 0.000204153 0.000446534 5 1 0.000153315 0.000195905 -0.000439410 6 6 -0.000656170 0.000409844 -0.000002814 7 1 -0.000274530 -0.000203913 0.000446814 8 1 0.000152949 -0.000195973 -0.000439057 9 1 0.000023344 -0.000000446 -0.000002628 10 1 0.000023450 0.000000522 -0.000002297 11 6 0.000438538 0.000010569 0.000071040 12 1 0.000043728 -0.000003296 0.000028515 13 6 0.000440621 -0.000011686 0.000073038 14 1 0.000043978 0.000003529 0.000029834 15 1 0.000015930 -0.000005259 -0.000031984 16 1 0.000016097 0.000004929 -0.000030376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657278 RMS 0.000245265 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000879 at pt 17 Maximum DWI gradient std dev = 0.338464305 at pt 176 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 = 0.28689 NET REACTION COORDINATE UP TO THIS POINT = 10.04260 # 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 0.916141 -1.546624 0.599999 2 6 0 0.917655 1.545896 0.600090 3 6 0 -2.381676 -0.664940 -0.371020 4 1 0 -1.746207 -1.236960 -1.042484 5 1 0 -3.014723 -1.238670 0.303807 6 6 0 -2.380895 0.666899 -0.371161 7 1 0 -1.744757 1.238035 -1.042741 8 1 0 -3.013271 1.241510 0.303545 9 1 0 0.991892 2.625719 0.510068 10 1 0 0.989962 -2.626513 0.510416 11 6 0 1.573602 0.734432 -0.241874 12 1 0 2.183226 1.192396 -1.020558 13 6 0 1.573221 -0.735755 -0.241658 14 1 0 2.183210 -1.194267 -1.019735 15 1 0 0.286136 -1.170013 1.400972 16 1 0 0.288263 1.169861 1.401815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092521 0.000000 3 C 3.549062 4.088574 0.000000 4 H 3.143523 4.187899 1.087148 0.000000 5 H 3.954018 4.827545 1.088718 1.849766 0.000000 6 C 4.088188 3.549141 1.331839 2.116171 2.118610 7 H 4.187279 3.143583 2.116173 2.474996 3.091937 8 H 4.827199 3.953830 2.118608 3.091935 2.480180 9 H 4.174000 1.086109 4.794341 4.982760 5.570369 10 H 1.086109 4.173999 3.999080 3.439328 4.243383 11 C 2.518774 1.340763 4.197516 3.943158 5.024304 12 H 3.425484 2.086416 4.970907 4.619815 5.889202 13 C 1.340764 2.518778 3.957646 3.451251 4.647547 14 H 2.086423 3.425486 4.641034 3.929715 5.363977 15 H 1.086416 2.901102 3.242263 3.178895 3.479103 16 H 2.901109 1.086417 3.692968 3.988290 4.232773 6 7 8 9 10 6 C 0.000000 7 H 1.087147 0.000000 8 H 1.088718 1.849764 0.000000 9 H 3.998654 3.438914 4.242642 0.000000 10 H 4.794415 4.982541 5.570482 5.252233 0.000000 11 C 3.957186 3.450581 4.646936 2.116784 3.493212 12 H 4.639942 3.928311 5.362764 2.411744 4.283903 13 C 4.197528 3.942913 5.024215 3.493215 2.116783 14 H 4.971483 4.620124 5.889609 4.283904 2.411749 15 H 3.691578 3.986848 4.231533 3.962245 1.846579 16 H 3.243582 3.180201 3.480152 1.846572 3.962250 11 12 13 14 15 11 C 0.000000 12 H 1.089826 0.000000 13 C 1.470188 2.167155 0.000000 14 H 2.167157 2.386663 1.089827 0.000000 15 H 2.825495 3.878625 2.131525 3.075598 0.000000 16 H 2.131528 3.075595 2.825508 3.878638 2.339875 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): 3.9968953 1.8431304 1.3992687 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.2932854679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000402 0.000000 -0.000018 Rot= 1.000000 0.000001 0.000272 0.000001 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573710564 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.48D-02 1.20D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-02 5.82D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.72D-05 2.36D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.28D-08 9.00D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.48D-11 2.68D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.70D-14 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 243 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000235760 0.000009142 -0.000070948 2 6 0.000238962 -0.000008449 -0.000069724 3 6 -0.000608240 -0.000459885 0.000002848 4 1 -0.000334563 0.000228287 0.000478955 5 1 0.000219833 0.000221156 -0.000474233 6 6 -0.000607512 0.000460384 0.000003271 7 1 -0.000334846 -0.000227930 0.000479284 8 1 0.000219419 -0.000221348 -0.000473872 9 1 0.000021566 -0.000000364 -0.000002752 10 1 0.000021719 0.000000487 -0.000002262 11 6 0.000406586 0.000009893 0.000064929 12 1 0.000039926 -0.000003156 0.000026587 13 6 0.000409500 -0.000011264 0.000067794 14 1 0.000040233 0.000003512 0.000028455 15 1 0.000015757 -0.000005502 -0.000030266 16 1 0.000015900 0.000005036 -0.000028067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608240 RMS 0.000252747 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001010 at pt 17 Maximum DWI gradient std dev = 0.400936300 at pt 130 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 0.916023 -1.546629 0.600024 2 6 0 0.917535 1.545902 0.600113 3 6 0 -2.381250 -0.664940 -0.370938 4 1 0 -1.744845 -1.236921 -1.040199 5 1 0 -3.015290 -1.238673 0.301635 6 6 0 -2.380470 0.666897 -0.371079 7 1 0 -1.743394 1.237994 -1.040457 8 1 0 -3.013837 1.241514 0.301373 9 1 0 0.991744 2.625724 0.510068 10 1 0 0.989812 -2.626517 0.510416 11 6 0 1.573278 0.734431 -0.241985 12 1 0 2.182692 1.192394 -1.020806 13 6 0 1.572895 -0.735754 -0.241769 14 1 0 2.182665 -1.194264 -1.019988 15 1 0 0.286258 -1.170034 1.401161 16 1 0 0.288371 1.169883 1.401997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092531 0.000000 3 C 3.548543 4.088122 0.000000 4 H 3.141094 4.186048 1.086318 0.000000 5 H 3.954630 4.828049 1.087902 1.847851 0.000000 6 C 4.087738 3.548619 1.331837 2.115719 2.118192 7 H 4.185428 3.141149 2.115720 2.474915 3.090761 8 H 4.827705 3.954438 2.118191 3.090760 2.480187 9 H 4.174010 1.086109 4.793926 4.981193 5.570757 10 H 1.086109 4.174009 3.998578 3.437111 4.243883 11 C 2.518769 1.340751 4.196804 3.941233 5.024303 12 H 3.425462 2.086376 4.970069 4.618170 5.888799 13 C 1.340752 2.518773 3.956888 3.449066 4.647543 14 H 2.086380 3.425462 4.640127 3.927794 5.363525 15 H 1.086392 2.901120 3.242076 3.176491 3.480502 16 H 2.901128 1.086395 3.692797 3.986351 4.233924 6 7 8 9 10 6 C 0.000000 7 H 1.086316 0.000000 8 H 1.087902 1.847849 0.000000 9 H 3.998156 3.436700 4.243144 0.000000 10 H 4.793997 4.980970 5.570868 5.252242 0.000000 11 C 3.956431 3.448398 4.646935 2.116779 3.493210 12 H 4.639044 3.926400 5.362321 2.411714 4.283887 13 C 4.196814 3.940984 5.024212 3.493212 2.116779 14 H 4.970634 4.618468 5.889198 4.283886 2.411718 15 H 3.691421 3.984920 4.232698 3.962264 1.846553 16 H 3.243378 3.177780 3.481535 1.846549 3.962271 11 12 13 14 15 11 C 0.000000 12 H 1.089806 0.000000 13 C 1.470185 2.167143 0.000000 14 H 2.167143 2.386659 1.089805 0.000000 15 H 2.825480 3.878589 2.131491 3.075534 0.000000 16 H 2.131497 3.075537 2.825495 3.878602 2.339918 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): 3.9971541 1.8437757 1.3996068 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.3162181678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000009 0.000000 0.000003 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573712695 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239988 -0.000002160 -0.000067106 2 6 0.000242850 0.000002180 -0.000065627 3 6 -0.000622679 -0.000000109 0.000005457 4 1 0.000037413 0.000000880 0.000085950 5 1 -0.000141122 0.000000467 -0.000085459 6 6 -0.000622526 0.000000745 0.000006225 7 1 0.000037413 -0.000000898 0.000086089 8 1 -0.000141076 -0.000000423 -0.000085359 9 1 0.000022598 0.000000105 -0.000003742 10 1 0.000022862 -0.000000068 -0.000003397 11 6 0.000407228 0.000002932 0.000062917 12 1 0.000047988 0.000000084 0.000016116 13 6 0.000410087 -0.000003616 0.000065706 14 1 0.000049026 -0.000000174 0.000016994 15 1 0.000004384 -0.000000159 -0.000017856 16 1 0.000005565 0.000000213 -0.000016908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622679 RMS 0.000165957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000169 Magnitude of corrector gradient = 0.0011515354 Magnitude of analytic gradient = 0.0011497849 Magnitude of difference = 0.0000056919 Angle between gradients (degrees)= 0.2697 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000970 at pt 85 Maximum DWI gradient std dev = 0.671364737 at pt 107 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 = 0.28692 NET REACTION COORDINATE UP TO THIS POINT = 10.32952 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 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 0.923354 -1.546695 0.598015 2 6 0 0.924970 1.545970 0.598156 3 6 0 -2.400319 -0.664937 -0.370904 4 1 0 -1.734198 -1.236601 -1.012307 5 1 0 -3.063960 -1.238646 0.273887 6 6 0 -2.399532 0.666912 -0.371015 7 1 0 -1.732738 1.237687 -1.012507 8 1 0 -3.062496 1.241506 0.273684 9 1 0 0.999966 2.625787 0.508720 10 1 0 0.998157 -2.626579 0.509222 11 6 0 1.585764 0.734518 -0.239993 12 1 0 2.200207 1.192423 -1.014894 13 6 0 1.585491 -0.735861 -0.239675 14 1 0 2.200641 -1.194331 -1.013683 15 1 0 0.287800 -1.170097 1.394634 16 1 0 0.290445 1.169971 1.395879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092665 0.000000 3 C 3.572548 4.109103 0.000000 4 H 3.122800 4.172225 1.087159 0.000000 5 H 4.012309 4.875530 1.088722 1.850018 0.000000 6 C 4.108606 3.572723 1.331849 2.115960 2.118611 7 H 4.171497 3.122929 2.115963 2.474288 3.091793 8 H 4.875064 4.012214 2.118608 3.091789 2.480152 9 H 4.174140 1.086107 4.812955 4.970635 5.612885 10 H 1.086108 4.174138 4.021480 3.422405 4.299132 11 C 2.518923 1.340745 4.226638 3.937502 5.077143 12 H 3.425579 2.086422 5.002933 4.623819 5.939907 13 C 1.340747 2.518928 3.988600 3.445001 4.704671 14 H 2.086431 3.425582 4.675709 3.935067 5.419947 15 H 1.086442 2.901272 3.255502 3.144243 3.534836 16 H 2.901282 1.086443 3.705216 3.961077 4.279291 6 7 8 9 10 6 C 0.000000 7 H 1.087158 0.000000 8 H 1.088722 1.850016 0.000000 9 H 4.020909 3.421786 4.298263 0.000000 10 H 4.813127 4.970513 5.613062 5.252366 0.000000 11 C 3.988023 3.444185 4.703958 2.116750 3.493362 12 H 4.674221 3.933206 5.418383 2.411745 4.283997 13 C 4.226752 3.937360 5.077135 3.493366 2.116749 14 H 5.003883 4.624520 5.940642 4.283997 2.411752 15 H 3.703224 3.959081 4.277480 3.962418 1.846592 16 H 3.257447 3.146137 3.536474 1.846583 3.962425 11 12 13 14 15 11 C 0.000000 12 H 1.089811 0.000000 13 C 1.470378 2.167283 0.000000 14 H 2.167286 2.386753 1.089814 0.000000 15 H 2.825645 3.878740 2.131555 3.075637 0.000000 16 H 2.131560 3.075633 2.825664 3.878758 2.340070 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): 4.0062920 1.8180039 1.3835510 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.9397661998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000410 0.000000 -0.000026 Rot= 1.000000 0.000001 0.000244 0.000001 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573829127 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.47D-02 1.21D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-02 5.93D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.75D-05 2.36D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.26D-08 8.97D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.46D-11 2.65D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.68D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000222481 0.000007892 -0.000065932 2 6 0.000226560 -0.000006821 -0.000064560 3 6 -0.000570065 -0.000457483 0.000005623 4 1 -0.000352230 0.000223968 0.000457479 5 1 0.000248125 0.000221328 -0.000454783 6 6 -0.000569039 0.000457915 0.000006220 7 1 -0.000352596 -0.000223829 0.000458074 8 1 0.000247547 -0.000221326 -0.000454203 9 1 0.000020226 -0.000000279 -0.000002772 10 1 0.000020449 0.000000436 -0.000002063 11 6 0.000375211 0.000008376 0.000057750 12 1 0.000036105 -0.000002886 0.000023812 13 6 0.000379240 -0.000010063 0.000061723 14 1 0.000036468 0.000003397 0.000026400 15 1 0.000015698 -0.000004975 -0.000027866 16 1 0.000015821 0.000004352 -0.000024903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570065 RMS 0.000244847 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000860 at pt 16 Maximum DWI gradient std dev = 0.415970425 at pt 173 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 0.923223 -1.546699 0.598027 2 6 0 0.924835 1.545974 0.598164 3 6 0 -2.399831 -0.664937 -0.370762 4 1 0 -1.732680 -1.236577 -1.009723 5 1 0 -3.064548 -1.238634 0.271555 6 6 0 -2.399044 0.666912 -0.370874 7 1 0 -1.731217 1.237659 -1.009924 8 1 0 -3.063082 1.241499 0.271350 9 1 0 0.999800 2.625791 0.508703 10 1 0 0.997985 -2.626583 0.509205 11 6 0 1.585388 0.734516 -0.240152 12 1 0 2.199587 1.192420 -1.015222 13 6 0 1.585111 -0.735860 -0.239836 14 1 0 2.200003 -1.194329 -1.014021 15 1 0 0.287951 -1.170113 1.394846 16 1 0 0.290573 1.169989 1.396076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092673 0.000000 3 C 3.571939 4.108570 0.000000 4 H 3.120073 4.170165 1.086340 0.000000 5 H 4.012955 4.876053 1.087909 1.848120 0.000000 6 C 4.108077 3.572108 1.331849 2.115523 2.118186 7 H 4.169437 3.120195 2.115525 2.474236 3.090628 8 H 4.875591 4.012853 2.118185 3.090627 2.480133 9 H 4.174148 1.086106 4.812467 4.968898 5.613282 10 H 1.086107 4.174146 4.020890 3.419912 4.299658 11 C 2.518918 1.340734 4.225814 3.935356 5.077113 12 H 3.425558 2.086386 5.001975 4.621989 5.939439 13 C 1.340735 2.518923 3.987723 3.442555 4.704639 14 H 2.086391 3.425559 4.674667 3.932913 5.419424 15 H 1.086420 2.901285 3.255265 3.141548 3.536343 16 H 2.901296 1.086424 3.704989 3.958912 4.280519 6 7 8 9 10 6 C 0.000000 7 H 1.086338 0.000000 8 H 1.087909 1.848118 0.000000 9 H 4.020324 3.419297 4.298792 0.000000 10 H 4.812635 4.968768 5.613457 5.252374 0.000000 11 C 3.987150 3.441740 4.703928 2.116746 3.493360 12 H 4.673195 3.931068 5.417874 2.411718 4.283983 13 C 4.225924 3.935205 5.077101 3.493364 2.116746 14 H 5.002908 4.622669 5.940159 4.283980 2.411724 15 H 3.703021 3.956933 4.278730 3.962432 1.846568 16 H 3.257182 3.143413 3.537955 1.846562 3.962440 11 12 13 14 15 11 C 0.000000 12 H 1.089793 0.000000 13 C 1.470376 2.167272 0.000000 14 H 2.167272 2.386750 1.089793 0.000000 15 H 2.825629 3.878704 2.131522 3.075576 0.000000 16 H 2.131531 3.075580 2.825650 3.878723 2.340104 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): 4.0065614 1.8187321 1.3839392 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.9642729752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000011 0.000000 0.000005 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573831228 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227150 -0.000002504 -0.000061496 2 6 0.000230758 0.000002668 -0.000059794 3 6 -0.000580984 -0.000000675 0.000005448 4 1 0.000031583 0.000001295 0.000086253 5 1 -0.000129149 0.000000509 -0.000085370 6 6 -0.000580654 0.000001239 0.000006631 7 1 0.000031621 -0.000001306 0.000086466 8 1 -0.000129069 -0.000000492 -0.000085205 9 1 0.000021227 0.000000225 -0.000003620 10 1 0.000021607 -0.000000185 -0.000003116 11 6 0.000375883 0.000002577 0.000055790 12 1 0.000043572 0.000000034 0.000014216 13 6 0.000379819 -0.000003323 0.000059656 14 1 0.000044962 -0.000000144 0.000015424 15 1 0.000005058 -0.000000312 -0.000016267 16 1 0.000006616 0.000000394 -0.000015017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580984 RMS 0.000154778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0010747008 Magnitude of analytic gradient = 0.0010723326 Magnitude of difference = 0.0000074212 Angle between gradients (degrees)= 0.3754 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001043 at pt 96 Maximum DWI gradient std dev = 0.706614849 at pt 142 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 = 0.28687 NET REACTION COORDINATE UP TO THIS POINT = 10.61639 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 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 0.930691 -1.546780 0.596102 2 6 0 0.932443 1.546062 0.596306 3 6 0 -2.418911 -0.664933 -0.370745 4 1 0 -1.723235 -1.236273 -0.980354 5 1 0 -3.112127 -1.238618 0.242213 6 6 0 -2.418106 0.666922 -0.370807 7 1 0 -1.721735 1.237370 -0.980459 8 1 0 -3.110626 1.241495 0.242102 9 1 0 1.008091 2.625871 0.507351 10 1 0 1.006468 -2.626658 0.508091 11 6 0 1.597693 0.734596 -0.238271 12 1 0 2.216500 1.192433 -1.009709 13 6 0 1.597577 -0.735963 -0.237804 14 1 0 2.217580 -1.194390 -1.007933 15 1 0 0.289928 -1.170217 1.388591 16 1 0 0.293301 1.170132 1.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092843 0.000000 3 C 3.596148 4.129802 0.000000 4 H 3.102411 4.156906 1.087206 0.000000 5 H 4.069961 4.923248 1.088752 1.850324 0.000000 6 C 4.129144 3.596438 1.331856 2.115785 2.118618 7 H 4.156008 3.102602 2.115789 2.473643 3.091704 8 H 4.922605 4.069967 2.118613 3.091697 2.480114 9 H 4.174312 1.086104 4.831645 4.958786 5.655154 10 H 1.086105 4.174309 4.044000 3.405865 4.354328 11 C 2.519077 1.340728 4.255507 3.932375 5.129020 12 H 3.425671 2.086417 5.034393 4.628280 5.989289 13 C 1.340731 2.519083 4.019315 3.439401 4.760713 14 H 2.086431 3.425673 4.709924 3.941134 5.474542 15 H 1.086469 2.901502 3.269310 3.109516 3.590661 16 H 2.901516 1.086470 3.718226 3.934170 4.326357 6 7 8 9 10 6 C 0.000000 7 H 1.087207 0.000000 8 H 1.088750 1.850322 0.000000 9 H 4.043200 3.404918 4.353238 0.000000 10 H 4.831960 4.958788 5.655424 5.252529 0.000000 11 C 4.018555 3.438346 4.759829 2.116719 3.493513 12 H 4.707857 3.938600 5.472450 2.411735 4.284081 13 C 4.255759 3.932354 5.129116 3.493519 2.116718 14 H 5.035871 4.629515 5.990485 4.284080 2.411745 15 H 3.715375 3.931369 4.323721 3.962654 1.846599 16 H 3.272126 3.112214 3.593106 1.846586 3.962663 11 12 13 14 15 11 C 0.000000 12 H 1.089795 0.000000 13 C 1.470559 2.167398 0.000000 14 H 2.167401 2.386823 1.089797 0.000000 15 H 2.825817 3.878870 2.131591 3.075671 0.000000 16 H 2.131598 3.075667 2.825844 3.878896 2.340353 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): 4.0155991 1.7934458 1.3681248 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.5919188391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000408 0.000000 -0.000028 Rot= 1.000000 0.000003 0.000227 0.000001 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573940171 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.46D-02 1.21D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-02 6.02D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.78D-05 2.37D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.25D-08 8.94D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.46D-11 2.63D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.66D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000212402 0.000006292 -0.000058478 2 6 0.000217555 -0.000004755 -0.000056944 3 6 -0.000534839 -0.000471330 0.000004759 4 1 -0.000383704 0.000228175 0.000448708 5 1 0.000288281 0.000228739 -0.000446491 6 6 -0.000532742 0.000471731 0.000005447 7 1 -0.000384441 -0.000228501 0.000449731 8 1 0.000287405 -0.000228360 -0.000445546 9 1 0.000019133 -0.000000206 -0.000002659 10 1 0.000019462 0.000000439 -0.000001652 11 6 0.000344575 0.000006088 0.000049514 12 1 0.000032744 -0.000002370 0.000019986 13 6 0.000350083 -0.000008210 0.000055057 14 1 0.000033247 0.000003059 0.000023463 15 1 0.000015325 -0.000004235 -0.000024413 16 1 0.000015514 0.000003444 -0.000020481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534839 RMS 0.000243114 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000976 at pt 20 Maximum DWI gradient std dev = 0.456257225 at pt 128 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 0.930534 -1.546783 0.596118 2 6 0 0.932281 1.546066 0.596314 3 6 0 -2.418357 -0.664934 -0.370590 4 1 0 -1.721584 -1.236264 -0.977455 5 1 0 -3.112705 -1.238593 0.239617 6 6 0 -2.417551 0.666923 -0.370654 7 1 0 -1.720082 1.237353 -0.977563 8 1 0 -3.111203 1.241478 0.239502 9 1 0 1.007898 2.625874 0.507333 10 1 0 1.006264 -2.626661 0.508074 11 6 0 1.597275 0.734595 -0.238447 12 1 0 2.215824 1.192430 -1.010070 13 6 0 1.597151 -0.735962 -0.237983 14 1 0 2.216875 -1.194389 -1.008311 15 1 0 0.290076 -1.170230 1.388831 16 1 0 0.293414 1.170148 1.390618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092850 0.000000 3 C 3.595449 4.129188 0.000000 4 H 3.099401 4.154649 1.086368 0.000000 5 H 4.070609 4.923766 1.087915 1.848375 0.000000 6 C 4.128537 3.595732 1.331857 2.115348 2.118175 7 H 4.153752 3.099584 2.115349 2.473617 3.090508 8 H 4.923131 4.070608 2.118173 3.090507 2.480072 9 H 4.174319 1.086104 4.831086 4.956892 5.655542 10 H 1.086104 4.174316 4.043322 3.403110 4.354849 11 C 2.519072 1.340719 4.254578 3.930043 5.128930 12 H 3.425653 2.086388 5.033326 4.626316 5.988724 13 C 1.340721 2.519079 4.018325 3.436732 4.760619 14 H 2.086395 3.425653 4.708756 3.938803 5.473912 15 H 1.086450 2.901513 3.269020 3.106517 3.592254 16 H 2.901529 1.086455 3.717940 3.931769 4.327642 6 7 8 9 10 6 C 0.000000 7 H 1.086366 0.000000 8 H 1.087915 1.848373 0.000000 9 H 4.042530 3.402173 4.353766 0.000000 10 H 4.831394 4.956882 5.655808 5.252536 0.000000 11 C 4.017571 3.435682 4.759740 2.116717 3.493512 12 H 4.706716 3.936297 5.471842 2.411713 4.284069 13 C 4.254823 3.930011 5.129022 3.493517 2.116717 14 H 5.034778 4.627520 5.989900 4.284065 2.411722 15 H 3.715126 3.928996 4.325042 3.962665 1.846578 16 H 3.271795 3.109174 3.594659 1.846569 3.962676 11 12 13 14 15 11 C 0.000000 12 H 1.089779 0.000000 13 C 1.470557 2.167388 0.000000 14 H 2.167388 2.386819 1.089779 0.000000 15 H 2.825802 3.878839 2.131562 3.075618 0.000000 16 H 2.131575 3.075624 2.825832 3.878865 2.340381 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): 4.0158836 1.7942511 1.3685592 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.6182402150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000013 0.000000 0.000006 Rot= 1.000000 0.000001 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573942429 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217612 -0.000002592 -0.000053681 2 6 0.000222189 0.000002953 -0.000051729 3 6 -0.000543953 -0.000001270 0.000004021 4 1 0.000026433 0.000001407 0.000086383 5 1 -0.000117978 0.000000829 -0.000085768 6 6 -0.000543139 0.000001747 0.000005728 7 1 0.000026552 -0.000001440 0.000086684 8 1 -0.000117814 -0.000000818 -0.000085524 9 1 0.000020082 0.000000245 -0.000003316 10 1 0.000020628 -0.000000188 -0.000002586 11 6 0.000345011 0.000002196 0.000047811 12 1 0.000038949 -0.000000010 0.000012032 13 6 0.000350428 -0.000003053 0.000053189 14 1 0.000040827 -0.000000128 0.000013693 15 1 0.000006051 -0.000000351 -0.000014301 16 1 0.000008123 0.000000474 -0.000012636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543953 RMS 0.000144617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000309 Magnitude of corrector gradient = 0.0010048922 Magnitude of analytic gradient = 0.0010019390 Magnitude of difference = 0.0000094550 Angle between gradients (degrees)= 0.5129 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001091 at pt 104 Maximum DWI gradient std dev = 0.756937065 at pt 106 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 = 0.28683 NET REACTION COORDINATE UP TO THIS POINT = 10.90322 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 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 0.938182 -1.546870 0.594373 2 6 0 0.940120 1.546168 0.594654 3 6 0 -2.437378 -0.664930 -0.370631 4 1 0 -1.713016 -1.236004 -0.946273 5 1 0 -3.159357 -1.238563 0.208312 6 6 0 -2.436531 0.666930 -0.370620 7 1 0 -1.711433 1.237098 -0.946235 8 1 0 -3.157778 1.241463 0.208338 9 1 0 1.016271 2.625966 0.506043 10 1 0 1.014929 -2.626740 0.507151 11 6 0 1.609250 0.734666 -0.236756 12 1 0 2.231783 1.192426 -1.005210 13 6 0 1.609365 -0.736063 -0.236066 14 1 0 2.233801 -1.194450 -1.002604 15 1 0 0.292656 -1.170352 1.383048 16 1 0 0.297068 1.170332 1.385673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093039 0.000000 3 C 3.619869 4.150690 0.000000 4 H 3.082057 4.141747 1.087285 0.000000 5 H 4.127217 4.970886 1.088799 1.850669 0.000000 6 C 4.149796 3.620302 1.331861 2.115658 2.118619 7 H 4.140581 3.082304 2.115663 2.473103 3.091660 8 H 4.969981 4.127330 2.118612 3.091651 2.480027 9 H 4.174502 1.086101 4.850386 4.947024 5.697289 10 H 1.086102 4.174496 4.066647 3.389435 4.409196 11 C 2.519229 1.340714 4.283922 3.927392 5.179897 12 H 3.425757 2.086406 5.064931 4.632730 6.037113 13 C 1.340718 2.519238 4.049604 3.434029 4.815672 14 H 2.086424 3.425760 4.743384 3.947438 5.527605 15 H 1.086497 2.901768 3.283889 3.074535 3.647061 16 H 2.901787 1.086498 3.732289 3.907539 4.374452 6 7 8 9 10 6 C 0.000000 7 H 1.087286 0.000000 8 H 1.088796 1.850668 0.000000 9 H 4.065489 3.387984 4.407738 0.000000 10 H 4.850909 4.947184 5.697698 5.252707 0.000000 11 C 4.048562 3.432599 4.814510 2.116694 3.493661 12 H 4.740465 3.943910 5.524714 2.411720 4.284157 13 C 4.284363 3.927519 5.180130 3.493669 2.116693 14 H 5.067163 4.634703 6.038971 4.284154 2.411735 15 H 3.728193 3.903557 4.370617 3.962927 1.846602 16 H 3.287939 3.078365 3.650635 1.846584 3.962939 11 12 13 14 15 11 C 0.000000 12 H 1.089776 0.000000 13 C 1.470729 2.167500 0.000000 14 H 2.167504 2.386878 1.089780 0.000000 15 H 2.826001 3.879009 2.131632 3.075704 0.000000 16 H 2.131643 3.075700 2.826040 3.879045 2.340690 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): 4.0246787 1.7695265 1.3530547 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.2509833861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000400 0.000000 -0.000024 Rot= 1.000000 0.000005 0.000213 0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574044967 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.45D-02 1.21D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.26D-02 6.12D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.81D-05 2.38D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.26D-08 8.92D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.47D-11 2.61D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.65D-14 3.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 244 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000204608 0.000004522 -0.000048910 2 6 0.000211283 -0.000002337 -0.000047071 3 6 -0.000501940 -0.000495804 0.000002784 4 1 -0.000423897 0.000238389 0.000446798 5 1 0.000335796 0.000240899 -0.000445937 6 6 -0.000498297 0.000496189 0.000003584 7 1 -0.000425288 -0.000239395 0.000448357 8 1 0.000334496 -0.000240041 -0.000444550 9 1 0.000018240 -0.000000101 -0.000002448 10 1 0.000018733 0.000000498 -0.000001024 11 6 0.000314314 0.000003366 0.000040361 12 1 0.000029559 -0.000001719 0.000015522 13 6 0.000321906 -0.000006110 0.000048286 14 1 0.000030381 0.000002618 0.000020157 15 1 0.000014822 -0.000003213 -0.000020573 16 1 0.000015283 0.000002238 -0.000015334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501940 RMS 0.000246063 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001039 at pt 20 Maximum DWI gradient std dev = 0.498218727 at pt 169 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 0.937984 -1.546871 0.594401 2 6 0 0.939914 1.546171 0.594670 3 6 0 -2.436737 -0.664931 -0.370484 4 1 0 -1.711263 -1.236000 -0.943066 5 1 0 -3.159862 -1.238533 0.205398 6 6 0 -2.435891 0.666931 -0.370479 7 1 0 -1.709681 1.237084 -0.943036 8 1 0 -3.158284 1.241442 0.205416 9 1 0 1.016036 2.625969 0.506036 10 1 0 1.014676 -2.626742 0.507143 11 6 0 1.608788 0.734664 -0.236932 12 1 0 2.231066 1.192422 -1.005577 13 6 0 1.608891 -0.736062 -0.236246 14 1 0 2.233036 -1.194450 -1.002998 15 1 0 0.292775 -1.170358 1.383314 16 1 0 0.297134 1.170343 1.385899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093043 0.000000 3 C 3.619055 4.149972 0.000000 4 H 3.078791 4.139305 1.086408 0.000000 5 H 4.127800 4.971345 1.087920 1.848626 0.000000 6 C 4.149090 3.619480 1.331863 2.115204 2.118151 7 H 4.138146 3.079031 2.115204 2.473084 3.090406 8 H 4.970454 4.127906 2.118148 3.090405 2.479976 9 H 4.174506 1.086101 4.849737 4.944983 5.697621 10 H 1.086101 4.174500 4.065856 3.386446 4.409642 11 C 2.519225 1.340708 4.282870 3.924905 5.179690 12 H 3.425743 2.086384 5.063742 4.630669 6.036398 13 C 1.340710 2.519234 4.048479 3.431174 4.815447 14 H 2.086395 3.425742 4.742071 3.944973 5.526800 15 H 1.086482 2.901771 3.283519 3.071241 3.648676 16 H 2.901794 1.086489 3.731911 3.904897 4.375738 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.087919 1.848624 0.000000 9 H 4.064715 3.385018 4.408201 0.000000 10 H 4.850249 4.945128 5.698025 5.252711 0.000000 11 C 4.047450 3.429759 4.814299 2.116693 3.493661 12 H 4.739195 3.941496 5.523947 2.411706 4.284150 13 C 4.283302 3.925020 5.179918 3.493668 2.116693 14 H 5.065935 4.632599 6.038226 4.284142 2.411718 15 H 3.727873 3.900963 4.371960 3.962931 1.846584 16 H 3.287509 3.075013 3.652193 1.846572 3.962945 11 12 13 14 15 11 C 0.000000 12 H 1.089764 0.000000 13 C 1.470727 2.167492 0.000000 14 H 2.167493 2.386874 1.089764 0.000000 15 H 2.825986 3.878982 2.131608 3.075660 0.000000 16 H 2.131627 3.075668 2.826029 3.879019 2.340706 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): 4.0249822 1.7704255 1.3535457 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.2796218271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000015 0.000000 0.000007 Rot= 1.000000 0.000001 0.000011 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574047497 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210328 -0.000002354 -0.000043934 2 6 0.000216450 0.000002985 -0.000041648 3 6 -0.000510108 -0.000002102 0.000000938 4 1 0.000022897 0.000001614 0.000088332 5 1 -0.000108899 0.000001233 -0.000088296 6 6 -0.000508713 0.000002221 0.000003281 7 1 0.000023169 -0.000001596 0.000088690 8 1 -0.000108702 -0.000001125 -0.000087904 9 1 0.000019102 0.000000206 -0.000002876 10 1 0.000019890 -0.000000203 -0.000001810 11 6 0.000314336 0.000001892 0.000039161 12 1 0.000034155 -0.000000052 0.000009554 13 6 0.000322056 -0.000002778 0.000046636 14 1 0.000036739 -0.000000139 0.000011912 15 1 0.000007208 -0.000000301 -0.000012141 16 1 0.000010092 0.000000499 -0.000009893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510108 RMS 0.000135392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000409 Magnitude of corrector gradient = 0.0009417828 Magnitude of analytic gradient = 0.0009380252 Magnitude of difference = 0.0000119344 Angle between gradients (degrees)= 0.6905 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001194 at pt 110 Maximum DWI gradient std dev = 0.812554208 at pt 105 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 = 0.28681 NET REACTION COORDINATE UP TO THIS POINT = 11.19003 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 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 0.945816 -1.546950 0.592943 2 6 0 0.948026 1.546279 0.593329 3 6 0 -2.455585 -0.664930 -0.370658 4 1 0 -1.703224 -1.235785 -0.909661 5 1 0 -3.205695 -1.238488 0.171568 6 6 0 -2.454674 0.666934 -0.370544 7 1 0 -1.701516 1.236860 -0.909421 8 1 0 -3.203995 1.241411 0.171789 9 1 0 1.024462 2.626067 0.504881 10 1 0 1.023551 -2.626814 0.506559 11 6 0 1.620264 0.734726 -0.235499 12 1 0 2.245674 1.192402 -1.001634 13 6 0 1.620726 -0.736161 -0.234468 14 1 0 2.249094 -1.194520 -0.997776 15 1 0 0.296040 -1.170464 1.378178 16 1 0 0.301997 1.170548 1.382013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093231 0.000000 3 C 3.643626 4.171724 0.000000 4 H 3.061381 4.126498 1.087403 0.000000 5 H 4.184226 5.018586 1.088873 1.851076 0.000000 6 C 4.170482 3.644265 1.331864 2.115576 2.118620 7 H 4.124932 3.061710 2.115582 2.472646 3.091672 8 H 5.017297 4.184486 2.118609 3.091659 2.479900 9 H 4.174687 1.086097 4.869081 4.935088 5.739347 10 H 1.086098 4.174678 4.089362 3.372823 4.463875 11 C 2.519373 1.340701 4.311595 3.922114 5.229642 12 H 3.425837 2.086391 5.094080 4.636631 6.083014 13 C 1.340706 2.519386 4.079207 3.428433 4.869450 14 H 2.086415 3.425839 4.775745 3.953515 5.578890 15 H 1.086529 2.902028 3.299308 3.039001 3.704414 16 H 2.902057 1.086531 3.747678 3.881123 4.424086 6 7 8 9 10 6 C 0.000000 7 H 1.087406 0.000000 8 H 1.088868 1.851076 0.000000 9 H 4.087659 3.370623 4.461846 0.000000 10 H 4.869921 4.935479 5.739981 5.252881 0.000000 11 C 4.077739 3.426446 4.867864 2.116675 3.493804 12 H 4.771548 3.948518 5.574785 2.411709 4.284232 13 C 4.312317 3.922456 5.230084 3.493815 2.116674 14 H 5.097437 4.639691 6.085871 4.284225 2.411731 15 H 3.741723 3.875377 4.418457 3.963192 1.846604 16 H 3.305196 3.044525 3.709669 1.846578 3.963208 11 12 13 14 15 11 C 0.000000 12 H 1.089756 0.000000 13 C 1.470887 2.167593 0.000000 14 H 2.167598 2.386927 1.089760 0.000000 15 H 2.826176 3.879138 2.131676 3.075737 0.000000 16 H 2.131693 3.075733 2.826234 3.879192 2.341023 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): 4.0333969 1.7463750 1.3384408 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.9191800593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000388 0.000001 -0.000018 Rot= 1.000000 0.000010 0.000212 0.000002 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574144606 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.44D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-02 6.20D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.84D-05 2.40D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.29D-08 8.89D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.49D-11 2.60D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.64D-14 3.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000198058 0.000002867 -0.000037513 2 6 0.000207336 0.000000202 -0.000035030 3 6 -0.000471533 -0.000534214 -0.000000175 4 1 -0.000478364 0.000256319 0.000449792 5 1 0.000397041 0.000259565 -0.000451579 6 6 -0.000466206 0.000534316 0.000000935 7 1 -0.000480614 -0.000258064 0.000451879 8 1 0.000395097 -0.000258085 -0.000449660 9 1 0.000017453 -0.000000039 -0.000002164 10 1 0.000018219 0.000000611 -0.000000119 11 6 0.000284087 0.000000439 0.000030342 12 1 0.000026319 -0.000001008 0.000010575 13 6 0.000295095 -0.000003869 0.000041903 14 1 0.000027829 0.000002126 0.000016860 15 1 0.000014477 -0.000002028 -0.000016540 16 1 0.000015706 0.000000861 -0.000009508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534316 RMS 0.000255021 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001187 at pt 22 Maximum DWI gradient std dev = 0.544445149 at pt 167 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 0.945575 -1.546948 0.592977 2 6 0 0.947773 1.546280 0.593345 3 6 0 -2.454866 -0.664932 -0.370515 4 1 0 -1.701512 -1.235773 -0.906238 5 1 0 -3.205997 -1.238461 0.168418 6 6 0 -2.453959 0.666935 -0.370409 7 1 0 -1.699812 1.236834 -0.906013 8 1 0 -3.204305 1.241395 0.168624 9 1 0 1.024183 2.626068 0.504880 10 1 0 1.023244 -2.626812 0.506555 11 6 0 1.619772 0.734723 -0.235670 12 1 0 2.244943 1.192398 -1.001990 13 6 0 1.620214 -0.736160 -0.234648 14 1 0 2.248287 -1.194522 -0.998178 15 1 0 0.296125 -1.170456 1.378463 16 1 0 0.302001 1.170548 1.382233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093229 0.000000 3 C 3.642701 4.170903 0.000000 4 H 3.058030 4.123988 1.086462 0.000000 5 H 4.184611 5.018879 1.087925 1.848882 0.000000 6 C 4.169679 3.643330 1.331867 2.115085 2.118119 7 H 4.122437 3.058355 2.115084 2.472607 3.090320 8 H 5.017613 4.184865 2.118115 3.090319 2.479856 9 H 4.174685 1.086096 4.868344 4.932998 5.739530 10 H 1.086097 4.174677 4.088456 3.369758 4.464116 11 C 2.519369 1.340698 4.310439 3.919622 5.229224 12 H 3.425827 2.086378 5.092802 4.634618 6.082078 13 C 1.340700 2.519382 4.077966 3.425567 4.868992 14 H 2.086393 3.425825 4.774314 3.951084 5.577821 15 H 1.086517 2.902018 3.298852 3.035568 3.705899 16 H 2.902050 1.086526 3.747189 3.878343 4.425237 6 7 8 9 10 6 C 0.000000 7 H 1.086460 0.000000 8 H 1.087925 1.848882 0.000000 9 H 4.086784 3.367601 4.462117 0.000000 10 H 4.869166 4.933370 5.740156 5.252880 0.000000 11 C 4.076522 3.423611 4.867431 2.116677 3.493803 12 H 4.770187 3.946172 5.573781 2.411705 4.284229 13 C 4.311148 3.919950 5.229659 3.493813 2.116676 14 H 5.096100 4.637615 6.084889 4.284217 2.411723 15 H 3.741326 3.872678 4.419699 3.963181 1.846591 16 H 3.304648 3.041006 3.711071 1.846573 3.963199 11 12 13 14 15 11 C 0.000000 12 H 1.089748 0.000000 13 C 1.470884 2.167588 0.000000 14 H 2.167588 2.386925 1.089747 0.000000 15 H 2.826158 3.879114 2.131655 3.075701 0.000000 16 H 2.131682 3.075714 2.826221 3.879168 2.341014 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): 4.0337181 1.7473543 1.3389827 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.9501376258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000016 0.000000 0.000007 Rot= 1.000000 0.000002 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574147498 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204524 -0.000001639 -0.000032582 2 6 0.000213242 0.000002795 -0.000029504 3 6 -0.000478717 -0.000002610 -0.000003861 4 1 0.000019310 0.000001714 0.000089658 5 1 -0.000100099 0.000001390 -0.000090619 6 6 -0.000476900 0.000002398 -0.000000684 7 1 0.000019652 -0.000001731 0.000090140 8 1 -0.000099830 -0.000001307 -0.000090105 9 1 0.000018191 0.000000192 -0.000002358 10 1 0.000019352 -0.000000146 -0.000000773 11 6 0.000283592 0.000001495 0.000029653 12 1 0.000029062 -0.000000087 0.000006743 13 6 0.000294798 -0.000002596 0.000040666 14 1 0.000032818 -0.000000169 0.000010181 15 1 0.000008415 -0.000000159 -0.000009911 16 1 0.000012589 0.000000460 -0.000006643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478717 RMS 0.000126833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000496 Magnitude of corrector gradient = 0.0008832996 Magnitude of analytic gradient = 0.0008787219 Magnitude of difference = 0.0000138732 Angle between gradients (degrees)= 0.8517 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001322 at pt 114 Maximum DWI gradient std dev = 0.873281520 at pt 105 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 = 0.28679 NET REACTION COORDINATE UP TO THIS POINT = 11.47682 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 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 0.953676 -1.546999 0.591896 2 6 0 0.956317 1.546387 0.592444 3 6 0 -2.473690 -0.664937 -0.370941 4 1 0 -1.694819 -1.235582 -0.871322 5 1 0 -3.250467 -1.238427 0.132492 6 6 0 -2.472699 0.666927 -0.370676 7 1 0 -1.692959 1.236621 -0.870793 8 1 0 -3.248618 1.241353 0.132997 9 1 0 1.032702 2.626164 0.503891 10 1 0 1.032483 -2.626857 0.506491 11 6 0 1.630733 0.734772 -0.234534 12 1 0 2.257950 1.192358 -0.999215 13 6 0 1.631750 -0.736258 -0.232957 14 1 0 2.263612 -1.194614 -0.993348 15 1 0 0.300080 -1.170495 1.373997 16 1 0 0.308513 1.170754 1.379771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093387 0.000000 3 C 3.667686 4.193210 0.000000 4 H 3.041794 4.112236 1.087500 0.000000 5 H 4.240411 5.065943 1.088907 1.851403 0.000000 6 C 4.191427 3.668678 1.331865 2.115487 2.118603 7 H 4.110069 3.042315 2.115494 2.472203 3.091646 8 H 5.064067 4.240945 2.118587 3.091627 2.479782 9 H 4.174838 1.086091 4.887890 4.923785 5.780877 10 H 1.086093 4.174824 4.112452 3.357408 4.517883 11 C 2.519498 1.340690 4.338672 3.917536 5.277720 12 H 3.425907 2.086376 5.121786 4.640649 6.126347 13 C 1.340696 2.519517 4.108377 3.423871 4.921561 14 H 2.086409 3.425908 4.807283 3.960523 5.628010 15 H 1.086566 2.902227 3.315750 3.004216 3.761958 16 H 2.902269 1.086570 3.765024 3.856321 4.475064 6 7 8 9 10 6 C 0.000000 7 H 1.087503 0.000000 8 H 1.088900 1.851403 0.000000 9 H 4.109905 3.354074 4.514972 0.000000 10 H 4.889247 4.924571 5.781901 5.253022 0.000000 11 C 4.106250 3.421053 4.919326 2.116666 3.493933 12 H 4.801060 3.953243 5.621975 2.411713 4.284311 13 C 4.339861 3.918261 5.278528 3.493949 2.116665 14 H 5.126957 4.645468 6.130846 4.284298 2.411746 15 H 3.756102 3.847790 4.466581 3.963387 1.846611 16 H 3.324612 3.012518 3.769962 1.846573 3.963408 11 12 13 14 15 11 C 0.000000 12 H 1.089735 0.000000 13 C 1.471031 2.167680 0.000000 14 H 2.167686 2.386986 1.089741 0.000000 15 H 2.826314 3.879235 2.131715 3.075770 0.000000 16 H 2.131743 3.075768 2.826401 3.879314 2.341271 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): 4.0415200 1.7237473 1.3241768 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.5920514485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000376 0.000001 -0.000013 Rot= 1.000000 0.000017 0.000212 0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574238872 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.44D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-02 6.28D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 2.40D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.32D-08 8.87D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.52D-11 2.58D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.63D-14 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000190576 0.000002079 -0.000025406 2 6 0.000204617 0.000002319 -0.000021371 3 6 -0.000441010 -0.000551611 -0.000004537 4 1 -0.000517142 0.000265065 0.000431045 5 1 0.000442013 0.000268076 -0.000435891 6 6 -0.000434075 0.000551084 -0.000002726 7 1 -0.000520277 -0.000267635 0.000433755 8 1 0.000439185 -0.000265800 -0.000433324 9 1 0.000016529 -0.000000036 -0.000001959 10 1 0.000017782 0.000000842 0.000001087 11 6 0.000252275 -0.000002437 0.000019071 12 1 0.000022484 -0.000000377 0.000005371 13 6 0.000269261 -0.000001896 0.000036803 14 1 0.000025434 0.000001736 0.000014265 15 1 0.000014742 -0.000001581 -0.000012956 16 1 0.000017608 0.000000172 -0.000003227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551611 RMS 0.000257118 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001252 at pt 22 Maximum DWI gradient std dev = 0.584764493 at pt 166 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 0.953407 -1.546996 0.591920 2 6 0 0.956026 1.546389 0.592438 3 6 0 -2.472910 -0.664940 -0.370760 4 1 0 -1.693157 -1.235555 -0.867683 5 1 0 -3.250594 -1.238406 0.129172 6 6 0 -2.471925 0.666928 -0.370509 7 1 0 -1.691309 1.236576 -0.867177 8 1 0 -3.248756 1.241347 0.129654 9 1 0 1.032395 2.626166 0.503873 10 1 0 1.032129 -2.626855 0.506462 11 6 0 1.630217 0.734769 -0.234718 12 1 0 2.257214 1.192351 -0.999577 13 6 0 1.631201 -0.736258 -0.233159 14 1 0 2.262746 -1.194617 -0.993796 15 1 0 0.300172 -1.170485 1.374307 16 1 0 0.308468 1.170756 1.379966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093386 0.000000 3 C 3.666664 4.192294 0.000000 4 H 3.038378 4.109664 1.086530 0.000000 5 H 4.240635 5.066098 1.087928 1.849145 0.000000 6 C 4.190540 3.667638 1.331868 2.114971 2.118089 7 H 4.107525 3.038889 2.114968 2.472131 3.090245 8 H 5.064259 4.241157 2.118084 3.090244 2.479753 9 H 4.174838 1.086091 4.887077 4.921655 5.780943 10 H 1.086092 4.174823 4.111438 3.354277 4.517948 11 C 2.519495 1.340690 4.337435 3.915053 5.277135 12 H 3.425901 2.086371 5.120451 4.638702 6.125243 13 C 1.340693 2.519513 4.107036 3.421005 4.920910 14 H 2.086393 3.425897 4.805743 3.958124 5.626712 15 H 1.086557 2.902218 3.315241 3.000686 3.763365 16 H 2.902264 1.086569 3.764423 3.853409 4.476099 6 7 8 9 10 6 C 0.000000 7 H 1.086526 0.000000 8 H 1.087928 1.849145 0.000000 9 H 4.108943 3.351015 4.515088 0.000000 10 H 4.888402 4.922407 5.781950 5.253021 0.000000 11 C 4.104950 3.418238 4.918716 2.116669 3.493934 12 H 4.799641 3.950990 5.620789 2.411714 4.284311 13 C 4.338598 3.915753 5.277929 3.493948 2.116669 14 H 5.125519 4.643412 6.129658 4.284292 2.411742 15 H 3.755662 3.845022 4.467772 3.963378 1.846599 16 H 3.323942 3.008835 3.771220 1.846572 3.963400 11 12 13 14 15 11 C 0.000000 12 H 1.089732 0.000000 13 C 1.471028 2.167676 0.000000 14 H 2.167677 2.386982 1.089730 0.000000 15 H 2.826301 3.879218 2.131699 3.075742 0.000000 16 H 2.131739 3.075760 2.826393 3.879296 2.341263 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): 4.0418475 1.7247889 1.3247585 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.6245568464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000002 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574241895 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198603 -0.000000763 -0.000020295 2 6 0.000212017 0.000002775 -0.000015562 3 6 -0.000447851 -0.000003285 -0.000010083 4 1 0.000013189 0.000001919 0.000086731 5 1 -0.000088790 0.000001531 -0.000089082 6 6 -0.000445723 0.000002534 -0.000005592 7 1 0.000013591 -0.000001960 0.000087420 8 1 -0.000088459 -0.000001518 -0.000088367 9 1 0.000017200 0.000000189 -0.000001943 10 1 0.000018981 -0.000000073 0.000000495 11 6 0.000251164 0.000000973 0.000018848 12 1 0.000023385 -0.000000148 0.000003409 13 6 0.000268330 -0.000002425 0.000035840 14 1 0.000029163 -0.000000215 0.000008693 15 1 0.000009387 -0.000000007 -0.000007778 16 1 0.000015812 0.000000474 -0.000002733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447851 RMS 0.000118209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000576 Magnitude of corrector gradient = 0.0008242466 Magnitude of analytic gradient = 0.0008189729 Magnitude of difference = 0.0000157046 Angle between gradients (degrees)= 1.0316 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001426 at pt 120 Maximum DWI gradient std dev = 0.920769183 at pt 104 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 = 0.28672 NET REACTION COORDINATE UP TO THIS POINT = 11.76354 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 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 0.961914 -1.547009 0.591285 2 6 0 0.965309 1.546510 0.592125 3 6 0 -2.492021 -0.664958 -0.371563 4 1 0 -1.689110 -1.235364 -0.832769 5 1 0 -3.293013 -1.238422 0.092329 6 6 0 -2.490924 0.666901 -0.371051 7 1 0 -1.687049 1.236354 -0.831764 8 1 0 -3.290968 1.241296 0.093299 9 1 0 1.041079 2.626273 0.502969 10 1 0 1.042060 -2.626863 0.507160 11 6 0 1.640648 0.734798 -0.233987 12 1 0 2.268155 1.192268 -0.998472 13 6 0 1.642630 -0.736356 -0.231461 14 1 0 2.277721 -1.194746 -0.989110 15 1 0 0.304716 -1.170438 1.370388 16 1 0 0.317474 1.171003 1.379550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093521 0.000000 3 C 3.692528 4.215734 0.000000 4 H 3.025390 4.100620 1.087538 0.000000 5 H 4.295182 5.112627 1.088873 1.851572 0.000000 6 C 4.213025 3.694180 1.331859 2.115348 2.118566 7 H 4.097461 3.026328 2.115360 2.471719 3.091534 8 H 5.109760 4.296264 2.118541 3.091504 2.479719 9 H 4.174967 1.086084 4.907117 4.914302 5.821413 10 H 1.086087 4.174943 4.136539 3.345290 4.570854 11 C 2.519602 1.340679 4.365455 3.915018 5.323635 12 H 3.425964 2.086359 5.147968 4.645514 6.166416 13 C 1.340687 2.519630 4.137640 3.422145 4.971668 14 H 2.086404 3.425962 4.838644 3.970119 5.674900 15 H 1.086608 2.902393 3.333413 2.972113 3.818600 16 H 2.902456 1.086616 3.785552 3.835535 4.527458 6 7 8 9 10 6 C 0.000000 7 H 1.087542 0.000000 8 H 1.088863 1.851573 0.000000 9 H 4.132565 3.340071 4.566467 0.000000 10 H 4.909389 4.915811 5.823149 5.253138 0.000000 11 C 4.134402 3.417962 4.968349 2.116664 3.494047 12 H 4.828923 3.958962 5.665529 2.411724 4.284390 13 C 4.367480 3.916467 5.325126 3.494070 2.116662 14 H 5.156326 4.653430 6.173833 4.284364 2.411771 15 H 3.771475 3.822205 4.514018 3.963542 1.846622 16 H 3.347509 2.985346 3.831479 1.846567 3.963568 11 12 13 14 15 11 C 0.000000 12 H 1.089716 0.000000 13 C 1.471157 2.167759 0.000000 14 H 2.167767 2.387052 1.089722 0.000000 15 H 2.826421 3.879300 2.131751 3.075804 0.000000 16 H 2.131799 3.075808 2.826555 3.879418 2.341493 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): 4.0486513 1.7012293 1.3100532 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.2605481895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000367 0.000001 -0.000011 Rot= 1.000000 0.000030 0.000197 0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574326076 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.43D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-02 6.35D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.89D-05 2.44D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.36D-08 8.84D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.55D-11 2.58D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.62D-14 3.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000180571 0.000001846 -0.000013283 2 6 0.000203300 0.000004297 -0.000005591 3 6 -0.000409434 -0.000532339 -0.000009986 4 1 -0.000521586 0.000255344 0.000384404 5 1 0.000453538 0.000259426 -0.000392716 6 6 -0.000399671 0.000530905 -0.000006802 7 1 -0.000526152 -0.000259504 0.000388491 8 1 0.000449093 -0.000255602 -0.000388975 9 1 0.000015230 -0.000000220 -0.000001998 10 1 0.000017471 0.000001337 0.000002712 11 6 0.000216373 -0.000005106 0.000004951 12 1 0.000017084 -0.000000125 -0.000000102 13 6 0.000244405 -0.000000333 0.000033846 14 1 0.000023351 0.000001553 0.000012810 15 1 0.000014903 -0.000002136 -0.000010615 16 1 0.000021525 0.000000656 0.000002854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532339 RMS 0.000245913 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001182 at pt 147 Maximum DWI gradient std dev = 0.619856723 at pt 247 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 0.961640 -1.547012 0.591291 2 6 0 0.964994 1.546518 0.592076 3 6 0 -2.491211 -0.664958 -0.371318 4 1 0 -1.687461 -1.235334 -0.828882 5 1 0 -3.293072 -1.238400 0.088865 6 6 0 -2.490120 0.666902 -0.370828 7 1 0 -1.685411 1.236298 -0.827912 8 1 0 -3.291039 1.241303 0.089798 9 1 0 1.040774 2.626280 0.502916 10 1 0 1.041669 -2.626866 0.507077 11 6 0 1.640132 0.734793 -0.234190 12 1 0 2.267459 1.192254 -0.998827 13 6 0 1.642052 -0.736357 -0.231701 14 1 0 2.276779 -1.194750 -0.989640 15 1 0 0.304869 -1.170446 1.370745 16 1 0 0.317366 1.171024 1.379678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093532 0.000000 3 C 3.691451 4.214748 0.000000 4 H 3.021881 4.097967 1.086604 0.000000 5 H 4.295375 5.112740 1.087927 1.849394 0.000000 6 C 4.212094 3.693064 1.331860 2.114847 2.118071 7 H 4.094854 3.022788 2.114844 2.471633 3.090175 8 H 5.109939 4.296423 2.118062 3.090173 2.479704 9 H 4.174977 1.086084 4.906266 4.912129 5.821461 10 H 1.086085 4.174953 4.135445 3.342050 4.570856 11 C 2.519604 1.340681 4.364184 3.912535 5.323003 12 H 3.425961 2.086358 5.146643 4.643646 6.165278 13 C 1.340685 2.519630 4.136236 3.419248 4.970942 14 H 2.086389 3.425953 4.837017 3.967706 5.673476 15 H 1.086599 2.902410 3.332922 2.968493 3.820081 16 H 2.902475 1.086616 3.784827 3.832443 4.528441 6 7 8 9 10 6 C 0.000000 7 H 1.086598 0.000000 8 H 1.087927 1.849394 0.000000 9 H 4.131562 3.336951 4.566556 0.000000 10 H 4.908479 4.913572 5.823162 5.253147 0.000000 11 C 4.133070 3.415150 4.967693 2.116667 3.494049 12 H 4.827519 3.956808 5.664310 2.411725 4.284387 13 C 4.366159 3.913929 5.324462 3.494070 2.116666 14 H 5.154804 4.651355 6.172532 4.284355 2.411765 15 H 3.771060 3.819388 4.515298 3.963560 1.846606 16 H 3.346698 2.981414 3.832664 1.846565 3.963586 11 12 13 14 15 11 C 0.000000 12 H 1.089715 0.000000 13 C 1.471153 2.167754 0.000000 14 H 2.167754 2.387040 1.089712 0.000000 15 H 2.826425 3.879301 2.131742 3.075782 0.000000 16 H 2.131802 3.075808 2.826559 3.879414 2.341520 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): 4.0489735 1.7022953 1.3106500 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.2931812541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000018 0.000000 0.000005 Rot= 1.000000 0.000004 0.000005 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574328870 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190693 -0.000000089 -0.000008023 2 6 0.000212656 0.000003470 0.000000001 3 6 -0.000415593 -0.000004290 -0.000017468 4 1 0.000004963 0.000002208 0.000078554 5 1 -0.000075152 0.000001758 -0.000082611 6 6 -0.000412750 0.000002776 -0.000010271 7 1 0.000005507 -0.000002274 0.000079701 8 1 -0.000074691 -0.000001856 -0.000081469 9 1 0.000015960 0.000000235 -0.000001857 10 1 0.000018865 -0.000000006 0.000002069 11 6 0.000214613 0.000000233 0.000005410 12 1 0.000016640 -0.000000280 -0.000000795 13 6 0.000242578 -0.000002350 0.000033042 14 1 0.000026084 -0.000000269 0.000007797 15 1 0.000009567 0.000000073 -0.000006167 16 1 0.000020061 0.000000660 0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415593 RMS 0.000109036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000631 Magnitude of corrector gradient = 0.0007608367 Magnitude of analytic gradient = 0.0007554246 Magnitude of difference = 0.0000172740 Angle between gradients (degrees)= 1.2398 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001412 at pt 128 Maximum DWI gradient std dev = 0.951382643 at pt 104 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 = 0.28657 NET REACTION COORDINATE UP TO THIS POINT = 12.05011 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 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 0.970582 -1.546983 0.591146 2 6 0 0.975397 1.546695 0.592559 3 6 0 -2.510782 -0.665000 -0.372619 4 1 0 -1.686833 -1.235143 -0.795416 5 1 0 -3.333046 -1.238499 0.052171 6 6 0 -2.509507 0.666841 -0.371629 7 1 0 -1.684426 1.236064 -0.793480 8 1 0 -3.330669 1.241227 0.054044 9 1 0 1.049515 2.626434 0.501820 10 1 0 1.052764 -2.626827 0.508958 11 6 0 1.649744 0.734787 -0.234156 12 1 0 2.275109 1.192072 -1.000488 13 6 0 1.653546 -0.736466 -0.229854 14 1 0 2.292038 -1.194937 -0.984567 15 1 0 0.309438 -1.170312 1.366920 16 1 0 0.330353 1.171424 1.382467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093683 0.000000 3 C 3.718418 4.239883 0.000000 4 H 3.013578 4.092990 1.087526 0.000000 5 H 4.348203 5.158683 1.088791 1.851603 0.000000 6 C 4.235442 3.721337 1.331842 2.115167 2.118524 7 H 4.087984 3.015336 2.115191 2.471209 3.091365 8 H 5.153966 4.350346 2.118481 3.091309 2.479729 9 H 4.175120 1.086077 4.926855 4.907362 5.860609 10 H 1.086081 4.175077 4.162308 3.338199 4.622926 11 C 2.519694 1.340670 4.391874 3.915148 5.366940 12 H 3.426005 2.086338 5.171817 4.650850 6.202191 13 C 1.340679 2.519737 4.167388 3.424423 5.019729 14 H 2.086397 3.425992 4.870564 3.983568 5.719991 15 H 1.086654 2.902631 3.351862 2.943637 3.873101 16 H 2.902726 1.086676 3.811146 3.821489 4.582348 6 7 8 9 10 6 C 0.000000 7 H 1.087535 0.000000 8 H 1.088773 1.851605 0.000000 9 H 4.155665 3.329469 4.615768 0.000000 10 H 4.930868 4.910243 5.863727 5.253268 0.000000 11 C 4.162076 3.417720 5.014385 2.116663 3.494146 12 H 4.854264 3.965187 5.704315 2.411722 4.284454 13 C 4.395495 3.917985 5.369755 3.494181 2.116660 14 H 5.186207 4.664606 6.215179 4.284401 2.411789 15 H 3.787365 3.799141 4.559556 3.963760 1.846637 16 H 3.375834 2.966186 3.895211 1.846561 3.963787 11 12 13 14 15 11 C 0.000000 12 H 1.089704 0.000000 13 C 1.471264 2.167827 0.000000 14 H 2.167832 2.387122 1.089706 0.000000 15 H 2.826529 3.879348 2.131792 3.075841 0.000000 16 H 2.131880 3.075869 2.826740 3.879526 2.341881 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): 4.0543107 1.6786115 1.2959705 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.9181315343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000357 0.000002 -0.000011 Rot= 1.000000 0.000052 0.000159 0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574404742 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.42D-02 1.23D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-02 6.41D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.91D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.40D-08 8.82D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D-11 2.57D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-14 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000165590 0.000002035 -0.000001726 2 6 0.000204150 0.000005314 0.000014286 3 6 -0.000378380 -0.000487023 -0.000016256 4 1 -0.000493836 0.000230630 0.000322384 5 1 0.000436724 0.000239325 -0.000335408 6 6 -0.000361523 0.000484470 -0.000010134 7 1 -0.000502015 -0.000238794 0.000329779 8 1 0.000428535 -0.000231717 -0.000329009 9 1 0.000012944 -0.000001432 -0.000002181 10 1 0.000017414 0.000002809 0.000005262 11 6 0.000173587 -0.000006475 -0.000015079 12 1 0.000007231 -0.000001529 -0.000004320 13 6 0.000223107 0.000000692 0.000034757 14 1 0.000021923 0.000001913 0.000013773 15 1 0.000014058 -0.000003282 -0.000011560 16 1 0.000030491 0.000003065 0.000005434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502015 RMS 0.000224736 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001082 at pt 156 Maximum DWI gradient std dev = 0.647383182 at pt 163 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 0.970325 -1.546992 0.591143 2 6 0 0.975060 1.546709 0.592450 3 6 0 -2.509991 -0.664996 -0.372321 4 1 0 -1.685222 -1.235123 -0.791342 5 1 0 -3.333108 -1.238464 0.048615 6 6 0 -2.508722 0.666847 -0.371369 7 1 0 -1.682823 1.236003 -0.789460 8 1 0 -3.330743 1.241256 0.050425 9 1 0 1.049252 2.626444 0.501746 10 1 0 1.052335 -2.626835 0.508814 11 6 0 1.649279 0.734777 -0.234349 12 1 0 2.274571 1.192042 -1.000746 13 6 0 1.652959 -0.736471 -0.230125 14 1 0 2.291023 -1.194946 -0.985183 15 1 0 0.309700 -1.170336 1.367350 16 1 0 0.330102 1.171465 1.382431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093705 0.000000 3 C 3.717362 4.238868 0.000000 4 H 3.010059 4.090302 1.086677 0.000000 5 H 4.348455 5.158804 1.087922 1.849613 0.000000 6 C 4.234534 3.720193 1.331844 2.114715 2.118067 7 H 4.085379 3.011736 2.114712 2.471128 3.090113 8 H 5.154211 4.350520 2.118052 3.090108 2.479722 9 H 4.175140 1.086075 4.926030 4.905214 5.860709 10 H 1.086077 4.175097 4.161175 3.334889 4.622929 11 C 2.519700 1.340672 4.390663 3.912754 5.366370 12 H 3.426000 2.086334 5.170642 4.649187 6.201175 13 C 1.340678 2.519739 4.165991 3.421560 5.019020 14 H 2.086381 3.425983 4.868900 3.981170 5.718521 15 H 1.086643 2.902672 3.351490 2.940045 3.874759 16 H 2.902763 1.086669 3.810232 3.818178 4.583223 6 7 8 9 10 6 C 0.000000 7 H 1.086668 0.000000 8 H 1.087922 1.849614 0.000000 9 H 4.154699 3.326375 4.615927 0.000000 10 H 4.929928 4.907966 5.863755 5.253284 0.000000 11 C 4.160812 3.415008 5.013804 2.116666 3.494148 12 H 4.853023 3.963274 5.703238 2.411721 4.284443 13 C 4.394183 3.915476 5.369115 3.494180 2.116662 14 H 5.184650 4.662540 6.213841 4.284388 2.411780 15 H 3.787069 3.796373 4.561018 3.963804 1.846614 16 H 3.374815 2.961949 3.896266 1.846549 3.963825 11 12 13 14 15 11 C 0.000000 12 H 1.089700 0.000000 13 C 1.471258 2.167814 0.000000 14 H 2.167814 2.387095 1.089696 0.000000 15 H 2.826547 3.879359 2.131787 3.075819 0.000000 16 H 2.131878 3.075860 2.826749 3.879525 2.341938 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): 4.0546383 1.6796389 1.2965443 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.9493680188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000018 0.000000 0.000005 Rot= 1.000000 0.000006 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574407079 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177852 0.000000849 0.000002688 2 6 0.000215829 0.000004822 0.000017149 3 6 -0.000380927 -0.000005343 -0.000026201 4 1 -0.000002762 0.000002391 0.000067336 5 1 -0.000061702 0.000001928 -0.000073480 6 6 -0.000376120 0.000002782 -0.000012954 7 1 -0.000001855 -0.000002505 0.000069514 8 1 -0.000060896 -0.000002166 -0.000071375 9 1 0.000014115 0.000000319 -0.000002398 10 1 0.000019188 0.000000105 0.000004297 11 6 0.000171149 -0.000000918 -0.000013118 12 1 0.000008047 -0.000000532 -0.000006479 13 6 0.000219749 -0.000002568 0.000034486 14 1 0.000024485 -0.000000365 0.000008317 15 1 0.000007822 0.000000196 -0.000006031 16 1 0.000026026 0.000001004 0.000008251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380927 RMS 0.000099433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000615 Magnitude of corrector gradient = 0.0006935691 Magnitude of analytic gradient = 0.0006888908 Magnitude of difference = 0.0000176782 Angle between gradients (degrees)= 1.4131 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001252 at pt 146 Maximum DWI gradient std dev = 0.966894910 at pt 208 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 = 0.28638 NET REACTION COORDINATE UP TO THIS POINT = 12.33649 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 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 0.979339 -1.546883 0.591422 2 6 0 0.986979 1.546992 0.594023 3 6 0 -2.529822 -0.665084 -0.374288 4 1 0 -1.687892 -1.234948 -0.760349 5 1 0 -3.370451 -1.238685 0.012475 6 6 0 -2.528179 0.666730 -0.372258 7 1 0 -1.684764 1.235760 -0.756370 8 1 0 -3.367392 1.241113 0.016310 9 1 0 1.057376 2.626681 0.499797 10 1 0 1.065213 -2.626700 0.512736 11 6 0 1.657268 0.734704 -0.235609 12 1 0 2.276313 1.191648 -1.007281 13 6 0 1.664730 -0.736608 -0.227782 14 1 0 2.308027 -1.195245 -0.978296 15 1 0 0.312375 -1.170024 1.362187 16 1 0 0.349624 1.172160 1.390491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093886 0.000000 3 C 3.744913 4.266005 0.000000 4 H 3.006444 4.090042 1.087490 0.000000 5 H 4.398959 5.204363 1.088697 1.851561 0.000000 6 C 4.258103 3.750320 1.331817 2.114965 2.118501 7 H 4.081309 3.009757 2.115022 2.470713 3.091204 8 H 5.195935 4.403165 2.118414 3.091083 2.479802 9 H 4.175299 1.086077 4.946487 4.902718 5.897812 10 H 1.086081 4.175217 4.190349 3.337261 4.674608 11 C 2.519764 1.340667 4.417054 3.917266 5.406826 12 H 3.426010 2.086342 5.191056 4.654488 6.231561 13 C 1.340672 2.519830 4.197719 3.431041 5.065852 14 H 2.086402 3.425962 4.904149 4.002055 5.764427 15 H 1.086711 2.902989 3.368738 2.917266 3.922964 16 H 2.903144 1.086776 3.844622 3.817296 4.642204 6 7 8 9 10 6 C 0.000000 7 H 1.087514 0.000000 8 H 1.088659 1.851568 0.000000 9 H 4.178288 3.321438 4.661774 0.000000 10 H 4.954025 4.908320 5.903762 5.253404 0.000000 11 C 4.188229 3.419273 5.056395 2.116665 3.494223 12 H 4.874621 3.969260 5.735991 2.411724 4.284507 13 C 4.423881 3.922850 5.412321 3.494277 2.116657 14 H 5.217578 4.679894 6.255834 4.284391 2.411810 15 H 3.801410 3.776857 4.600615 3.964053 1.846682 16 H 3.412403 2.958343 3.963501 1.846586 3.964071 11 12 13 14 15 11 C 0.000000 12 H 1.089720 0.000000 13 C 1.471352 2.167908 0.000000 14 H 2.167896 2.387279 1.089701 0.000000 15 H 2.826602 3.879294 2.131834 3.075893 0.000000 16 H 2.132019 3.076007 2.826961 3.879574 2.342651 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): 4.0581642 1.6561574 1.2821065 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.5671810117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000337 0.000004 -0.000007 Rot= 1.000000 0.000094 0.000107 0.000002 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574475019 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.42D-02 1.23D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-02 6.47D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.92D-05 2.48D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.44D-08 8.81D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D-11 2.57D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-14 3.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000138936 0.000003447 0.000009284 2 6 0.000207307 0.000000993 0.000044324 3 6 -0.000350333 -0.000432940 -0.000024174 4 1 -0.000447185 0.000198530 0.000259161 5 1 0.000407005 0.000217450 -0.000279805 6 6 -0.000316713 0.000428978 -0.000011243 7 1 -0.000464314 -0.000216273 0.000273658 8 1 0.000390048 -0.000200984 -0.000267620 9 1 0.000007594 -0.000007396 -0.000001321 10 1 0.000017309 0.000008541 0.000010378 11 6 0.000120424 -0.000002974 -0.000047544 12 1 -0.000016005 -0.000009369 0.000000175 13 6 0.000213880 0.000001468 0.000043014 14 1 0.000020875 0.000004530 0.000021649 15 1 0.000014090 -0.000006733 -0.000022270 16 1 0.000057084 0.000012732 -0.000007666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464314 RMS 0.000200478 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 174 Maximum DWI gradient std dev = 0.661192492 at pt 162 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 0.979129 -1.546891 0.591447 2 6 0 0.986625 1.547007 0.593834 3 6 0 -2.529108 -0.665069 -0.373969 4 1 0 -1.686432 -1.234951 -0.756276 5 1 0 -3.370515 -1.238613 0.008967 6 6 0 -2.527472 0.666747 -0.372012 7 1 0 -1.683308 1.235685 -0.752396 8 1 0 -3.367467 1.241182 0.012683 9 1 0 1.057200 2.626684 0.499741 10 1 0 1.064723 -2.626704 0.512553 11 6 0 1.656922 0.734680 -0.235743 12 1 0 2.276092 1.191581 -1.007294 13 6 0 1.664158 -0.736622 -0.228063 14 1 0 2.306919 -1.195267 -0.979002 15 1 0 0.312830 -1.170040 1.362755 16 1 0 0.349123 1.172215 1.390138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093908 0.000000 3 C 3.743977 4.265009 0.000000 4 H 3.003145 4.087459 1.086750 0.000000 5 H 4.399287 5.204461 1.087915 1.849796 0.000000 6 C 4.257311 3.749212 1.331818 2.114583 2.118080 7 H 4.078874 3.006293 2.114581 2.470641 3.090063 8 H 5.196270 4.403338 2.118051 3.090051 2.479800 9 H 4.175313 1.086065 4.945767 4.900747 5.897969 10 H 1.086069 4.175232 4.189219 3.334030 4.674584 11 C 2.519764 1.340661 4.416022 3.915153 5.406375 12 H 3.425976 2.086304 5.190202 4.653243 6.230794 13 C 1.340670 2.519827 4.196413 3.428380 5.065186 14 H 2.086379 3.425939 4.902482 3.999754 5.762917 15 H 1.086686 2.903030 3.368652 2.914027 3.924853 16 H 2.903163 1.086728 3.843423 3.813794 4.642783 6 7 8 9 10 6 C 0.000000 7 H 1.086736 0.000000 8 H 1.087915 1.849802 0.000000 9 H 4.177460 3.318600 4.662029 0.000000 10 H 4.953093 4.906100 5.903789 5.253409 0.000000 11 C 4.187163 3.416881 5.055962 2.116668 3.494216 12 H 4.873731 3.967842 5.735205 2.411716 4.284465 13 C 4.422660 3.920516 5.411739 3.494270 2.116658 14 H 5.216020 4.677905 6.254469 4.284366 2.411804 15 H 3.801384 3.774380 4.602312 3.964088 1.846633 16 H 3.411081 2.953854 3.964238 1.846527 3.964092 11 12 13 14 15 11 C 0.000000 12 H 1.089688 0.000000 13 C 1.471340 2.167863 0.000000 14 H 2.167862 2.387215 1.089682 0.000000 15 H 2.826612 3.879276 2.131816 3.075850 0.000000 16 H 2.131963 3.075917 2.826933 3.879532 2.342697 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): 4.0585229 1.6570732 1.2826156 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.5960545265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000015 0.000000 0.000004 Rot= 1.000000 0.000013 0.000001 0.000005 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574476823 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155341 0.000003299 0.000009115 2 6 0.000225085 0.000006612 0.000036682 3 6 -0.000344768 -0.000006120 -0.000037673 4 1 -0.000008088 0.000002244 0.000055584 5 1 -0.000050626 0.000001812 -0.000064735 6 6 -0.000335475 0.000001930 -0.000011198 7 1 -0.000006379 -0.000002504 0.000060000 8 1 -0.000049025 -0.000002248 -0.000060534 9 1 0.000010929 0.000000395 -0.000004182 10 1 0.000020415 0.000000430 0.000007975 11 6 0.000116162 -0.000003034 -0.000041541 12 1 -0.000004168 -0.000001056 -0.000014965 13 6 0.000206454 -0.000003333 0.000045786 14 1 0.000026411 -0.000000535 0.000012092 15 1 0.000002015 0.000000602 -0.000009313 16 1 0.000035716 0.000001505 0.000016906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344768 RMS 0.000090396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000513 Magnitude of corrector gradient = 0.0006296599 Magnitude of analytic gradient = 0.0006262797 Magnitude of difference = 0.0000162288 Angle between gradients (degrees)= 1.4483 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001021 at pt 164 Maximum DWI gradient std dev = 0.966967036 at pt 208 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 = 0.28604 NET REACTION COORDINATE UP TO THIS POINT = 12.62252 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 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 0.987024 -1.546572 0.591806 2 6 0 1.000338 1.547440 0.596850 3 6 0 -2.548270 -0.665245 -0.376859 4 1 0 -1.691652 -1.234837 -0.729330 5 1 0 -3.404323 -1.238995 -0.026155 6 6 0 -2.545847 0.666535 -0.372571 7 1 0 -1.686984 1.235407 -0.720890 8 1 0 -3.399817 1.240908 -0.018057 9 1 0 1.062883 2.627007 0.495615 10 1 0 1.080065 -2.626308 0.520090 11 6 0 1.661680 0.734466 -0.239300 12 1 0 2.267159 1.190735 -1.022203 13 6 0 1.676570 -0.736813 -0.224411 14 1 0 2.328822 -1.195753 -0.967024 15 1 0 0.309045 -1.169263 1.352831 16 1 0 0.379283 1.173353 1.406740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.094045 0.000000 3 C 3.770060 4.293798 0.000000 4 H 3.002979 4.092265 1.087413 0.000000 5 H 4.445268 5.249133 1.088581 1.851408 0.000000 6 C 4.278907 3.780370 1.331789 2.114744 2.118497 7 H 4.075892 3.009237 2.114863 2.470263 3.091047 8 H 5.233197 4.453475 2.118322 3.090801 2.479920 9 H 4.175376 1.086106 4.963926 4.899163 5.930779 10 H 1.086107 4.175215 4.220794 3.343600 4.725755 11 C 2.519729 1.340689 4.438670 3.919582 5.440989 12 H 3.425875 2.086482 5.200913 4.652028 6.249913 13 C 1.340669 2.519836 4.228196 3.442077 5.109498 14 H 2.086491 3.425738 4.941231 4.027684 5.809996 15 H 1.086819 2.903424 3.377886 2.888336 3.961763 16 H 2.903697 1.087002 3.890017 3.827656 4.710444 6 7 8 9 10 6 C 0.000000 7 H 1.087468 0.000000 8 H 1.088508 1.851432 0.000000 9 H 4.197633 3.313337 4.701151 0.000000 10 H 4.978644 4.910136 5.942584 5.253400 0.000000 11 C 4.210185 3.420004 5.091580 2.116688 3.494245 12 H 4.884858 3.965859 5.755471 2.411831 4.284586 13 C 4.451982 3.930603 5.451942 3.494329 2.116670 14 H 5.252037 4.700832 6.297234 4.284321 2.411926 15 H 3.807568 3.750585 4.630757 3.964184 1.846865 16 H 3.461098 2.966500 4.039332 1.846773 3.964173 11 12 13 14 15 11 C 0.000000 12 H 1.089828 0.000000 13 C 1.471430 2.168112 0.000000 14 H 2.168042 2.387922 1.089739 0.000000 15 H 2.826426 3.878735 2.131861 3.076024 0.000000 16 H 2.132279 3.076385 2.827073 3.879191 2.344289 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): 4.0602145 1.6349946 1.2691688 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.2267019441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.88D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000297 0.000007 0.000001 Rot= 1.000000 0.000170 0.000052 0.000004 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574539889 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D-02 1.23D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-02 6.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.93D-05 2.48D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.47D-08 8.80D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.62D-11 2.58D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000082878 0.000008572 0.000027712 2 6 0.000209126 -0.000020177 0.000105807 3 6 -0.000331721 -0.000361481 -0.000037033 4 1 -0.000372872 0.000154049 0.000193082 5 1 0.000357394 0.000192021 -0.000226473 6 6 -0.000264489 0.000355366 -0.000007740 7 1 -0.000407782 -0.000191022 0.000220758 8 1 0.000323319 -0.000158272 -0.000203396 9 1 -0.000006680 -0.000032364 0.000006349 10 1 0.000014225 0.000031725 0.000023269 11 6 0.000054295 0.000014258 -0.000108797 12 1 -0.000078020 -0.000039428 0.000040064 13 6 0.000237636 0.000003361 0.000060497 14 1 0.000012749 0.000017869 0.000052374 15 1 0.000030880 -0.000023289 -0.000067770 16 1 0.000139062 0.000048810 -0.000078702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407782 RMS 0.000174661 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000667 at pt 188 Maximum DWI gradient std dev = 0.633011337 at pt 162 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 0.986899 -1.546561 0.591907 2 6 0 1.000020 1.547446 0.596565 3 6 0 -2.547715 -0.665211 -0.376552 4 1 0 -1.690541 -1.234889 -0.725686 5 1 0 -3.404360 -1.238848 -0.029222 6 6 0 -2.545293 0.666569 -0.372399 7 1 0 -1.685860 1.235300 -0.717428 8 1 0 -3.399854 1.241050 -0.021346 9 1 0 1.062795 2.626974 0.495597 10 1 0 1.079524 -2.626273 0.519980 11 6 0 1.661484 0.734404 -0.239354 12 1 0 2.267235 1.190565 -1.021915 13 6 0 1.676057 -0.736839 -0.224660 14 1 0 2.327668 -1.195785 -0.967738 15 1 0 0.309736 -1.169230 1.353509 16 1 0 0.378664 1.173423 1.405976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.094038 0.000000 3 C 3.769375 4.292928 0.000000 4 H 3.000312 4.090092 1.086818 0.000000 5 H 4.445632 5.249153 1.087905 1.849933 0.000000 6 C 4.278342 3.779429 1.331789 2.114463 2.118108 7 H 4.073911 3.006321 2.114458 2.470207 3.090029 8 H 5.233589 4.453604 2.118052 3.090003 2.479915 9 H 4.175336 1.086056 4.963357 4.897589 5.930893 10 H 1.086062 4.175178 4.219763 3.340793 4.725652 11 C 2.519695 1.340646 4.437917 3.917998 5.440649 12 H 3.425717 2.086306 5.200399 4.651298 6.249358 13 C 1.340660 2.519800 4.227108 3.439921 5.108898 14 H 2.086432 3.425640 4.939673 4.025683 5.808512 15 H 1.086723 2.903409 3.378191 2.885909 3.963749 16 H 2.903614 1.086795 3.888660 3.824338 4.710639 6 7 8 9 10 6 C 0.000000 7 H 1.086796 0.000000 8 H 1.087907 1.849956 0.000000 9 H 4.197012 3.311086 4.701410 0.000000 10 H 4.977796 4.908185 5.942563 5.253331 0.000000 11 C 4.209428 3.418211 5.091303 2.116697 3.494198 12 H 4.884350 3.965057 5.754962 2.411803 4.284431 13 C 4.450975 3.928694 5.451445 3.494296 2.116672 14 H 5.250575 4.699068 6.295898 4.284244 2.411942 15 H 3.807901 3.748726 4.632573 3.964124 1.846705 16 H 3.459631 2.962251 4.039681 1.846520 3.964074 11 12 13 14 15 11 C 0.000000 12 H 1.089687 0.000000 13 C 1.471389 2.167947 0.000000 14 H 2.167942 2.387730 1.089676 0.000000 15 H 2.826351 3.878540 2.131762 3.075865 0.000000 16 H 2.132013 3.075979 2.826889 3.878954 2.344254 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): 4.0606480 1.6357114 1.2695682 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.2532048526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.88D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000011 -0.000001 0.000003 Rot= 1.000000 0.000030 0.000002 0.000010 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574540990 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115629 0.000009526 0.000006286 2 6 0.000250998 0.000008568 0.000061574 3 6 -0.000311957 -0.000006528 -0.000055669 4 1 -0.000010738 0.000001437 0.000043709 5 1 -0.000043312 0.000001174 -0.000058038 6 6 -0.000292828 -0.000000891 -0.000001530 7 1 -0.000007328 -0.000002167 0.000052808 8 1 -0.000040033 -0.000001853 -0.000049449 9 1 0.000005067 0.000000231 -0.000008250 10 1 0.000023580 0.000001204 0.000014760 11 6 0.000040116 -0.000007393 -0.000089013 12 1 -0.000023799 -0.000002289 -0.000029017 13 6 0.000216702 -0.000004227 0.000078337 14 1 0.000035877 -0.000000725 0.000022807 15 1 -0.000011822 0.000001680 -0.000019789 16 1 0.000053847 0.000002254 0.000030474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311957 RMS 0.000085624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000316 Magnitude of corrector gradient = 0.0005952015 Magnitude of analytic gradient = 0.0005932177 Magnitude of difference = 0.0000117246 Angle between gradients (degrees)= 1.1142 Pt 45 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000755 at pt 178 Maximum DWI gradient std dev = 0.919076612 at pt 139 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 = 0.28482 NET REACTION COORDINATE UP TO THIS POINT = 12.90734 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 2 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 0.991628 -1.545812 0.591661 2 6 0 1.014900 1.547992 0.600966 3 6 0 -2.564172 -0.665529 -0.380428 4 1 0 -1.697075 -1.235016 -0.705892 5 1 0 -3.432081 -1.239327 -0.060944 6 6 0 -2.560263 0.666206 -0.372039 7 1 0 -1.689472 1.234849 -0.689296 8 1 0 -3.424823 1.240653 -0.045098 9 1 0 1.063418 2.627228 0.488164 10 1 0 1.096792 -2.625283 0.532428 11 6 0 1.661231 0.733935 -0.245895 12 1 0 2.243483 1.188879 -1.047356 13 6 0 1.689094 -0.737049 -0.218809 14 1 0 2.357426 -1.196366 -0.946981 15 1 0 0.294020 -1.167563 1.334624 16 1 0 0.421871 1.175002 1.432669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093905 0.000000 3 C 3.789929 4.321176 0.000000 4 H 3.001560 4.099734 1.087244 0.000000 5 H 4.482078 5.289888 1.088385 1.851006 0.000000 6 C 4.293911 3.808684 1.331767 2.114520 2.118467 7 H 4.069548 3.012717 2.114694 2.469932 3.090802 8 H 5.260693 4.496999 2.118183 3.090421 2.480042 9 H 4.174941 1.086200 4.975551 4.895204 5.954938 10 H 1.086198 4.174641 4.251658 3.357375 4.773223 11 C 2.519349 1.340747 4.453159 3.920024 5.465327 12 H 3.425209 2.086946 5.195880 4.638951 6.251498 13 C 1.340679 2.519520 4.256936 3.457074 5.148168 14 H 2.086848 3.424911 4.982459 4.061847 5.857073 15 H 1.087070 2.903818 3.370861 2.851791 3.979521 16 H 2.904264 1.087444 3.948585 3.856367 4.786733 6 7 8 9 10 6 C 0.000000 7 H 1.087328 0.000000 8 H 1.088276 1.851072 0.000000 9 H 4.209112 3.302051 4.727713 0.000000 10 H 5.002600 4.914926 5.976956 5.252804 0.000000 11 C 4.223921 3.416831 5.115176 2.116785 3.494099 12 H 4.879059 3.949489 5.756466 2.412306 4.284676 13 C 4.477682 3.940108 5.485766 3.494230 2.116744 14 H 5.289933 4.728064 6.339311 4.284153 2.412395 15 H 3.797675 3.715115 4.640359 3.963447 1.847406 16 H 3.522636 2.994009 4.121306 1.847331 3.963347 11 12 13 14 15 11 C 0.000000 12 H 1.090106 0.000000 13 C 1.471498 2.168649 0.000000 14 H 2.168472 2.390074 1.089896 0.000000 15 H 2.825420 3.876474 2.131837 3.076393 0.000000 16 H 2.132634 3.077171 2.826512 3.877176 2.348099 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): 4.0613271 1.6174504 1.2586009 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.9404310853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.90D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000232 0.000011 0.000013 Rot= 1.000000 0.000273 0.000012 0.000011 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574607915 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 6.58D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.93D-05 2.47D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.50D-08 8.79D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D-11 2.59D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.64D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000028354 0.000027757 0.000072115 2 6 0.000204315 -0.000067197 0.000227791 3 6 -0.000326953 -0.000243040 -0.000062533 4 1 -0.000245803 0.000088096 0.000117303 5 1 0.000251841 0.000145564 -0.000165140 6 6 -0.000215511 0.000232437 0.000005006 7 1 -0.000297301 -0.000147066 0.000161088 8 1 0.000201396 -0.000093901 -0.000128495 9 1 -0.000034926 -0.000097559 0.000031296 10 1 -0.000000250 0.000094589 0.000051190 11 6 -0.000016633 0.000049318 -0.000216529 12 1 -0.000202208 -0.000110440 0.000150688 13 6 0.000318143 0.000003236 0.000081730 14 1 -0.000026923 0.000060668 0.000135883 15 1 0.000107263 -0.000077478 -0.000196804 16 1 0.000311903 0.000135016 -0.000264589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326953 RMS 0.000164075 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000525 at pt 26 Maximum DWI gradient std dev = 0.480771767 at pt 168 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 0.991548 -1.545764 0.591794 2 6 0 1.014734 1.547960 0.600665 3 6 0 -2.563798 -0.665466 -0.380187 4 1 0 -1.696494 -1.235116 -0.703564 5 1 0 -3.431968 -1.239086 -0.062772 6 6 0 -2.559868 0.666265 -0.371987 7 1 0 -1.688821 1.234709 -0.687208 8 1 0 -3.424663 1.240879 -0.047231 9 1 0 1.063183 2.627086 0.488206 10 1 0 1.096298 -2.625142 0.532636 11 6 0 1.661036 0.733807 -0.245929 12 1 0 2.243210 1.188509 -1.047043 13 6 0 1.688744 -0.737065 -0.218909 14 1 0 2.356604 -1.196304 -0.947254 15 1 0 0.294586 -1.167477 1.334873 16 1 0 0.421888 1.175068 1.431780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093823 0.000000 3 C 3.789480 4.320557 0.000000 4 H 3.000004 4.098449 1.086872 0.000000 5 H 4.482187 5.289701 1.087893 1.850000 0.000000 6 C 4.293542 3.808047 1.331762 2.114381 2.118144 7 H 4.068323 3.010972 2.114358 2.469891 3.090007 8 H 5.260861 4.496923 2.118041 3.089967 2.480024 9 H 4.174750 1.086051 4.974936 4.894153 5.954598 10 H 1.086061 4.174453 4.250867 3.355599 4.772929 11 C 2.519214 1.340624 4.452551 3.919068 5.464846 12 H 3.424718 2.086457 5.195117 4.638232 6.250572 13 C 1.340640 2.519390 4.256201 3.455833 5.147630 14 H 2.086665 3.424566 4.981336 4.060602 5.855911 15 H 1.086749 2.903665 3.371024 2.850298 3.980671 16 H 2.903965 1.086861 3.947798 3.854377 4.786860 6 7 8 9 10 6 C 0.000000 7 H 1.086838 0.000000 8 H 1.087896 1.850070 0.000000 9 H 4.208473 3.300580 4.727475 0.000000 10 H 5.001924 4.913588 5.976742 5.252519 0.000000 11 C 4.223326 3.415724 5.114777 2.116811 3.493942 12 H 4.878319 3.948731 5.755619 2.412252 4.284241 13 C 4.476994 3.938926 5.485314 3.494116 2.116754 14 H 5.288836 4.726828 6.338214 4.283899 2.412472 15 H 3.797880 3.713921 4.641466 3.963116 1.846920 16 H 3.521836 2.991447 4.121622 1.846604 3.962938 11 12 13 14 15 11 C 0.000000 12 H 1.089708 0.000000 13 C 1.471381 2.168196 0.000000 14 H 2.168179 2.389592 1.089690 0.000000 15 H 2.825067 3.875736 2.131471 3.075850 0.000000 16 H 2.131879 3.076030 2.825942 3.876381 2.348002 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): 4.0619234 1.6179660 1.2589043 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.9676405870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.89D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000006 -0.000001 0.000002 Rot= 1.000000 0.000046 0.000001 0.000015 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574608611 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054206 0.000022726 -0.000013515 2 6 0.000307016 0.000009800 0.000094249 3 6 -0.000293417 -0.000007675 -0.000084437 4 1 -0.000011889 -0.000000347 0.000031466 5 1 -0.000040786 0.000000190 -0.000054458 6 6 -0.000252941 -0.000007012 0.000019238 7 1 -0.000004892 -0.000001872 0.000048917 8 1 -0.000034156 -0.000000763 -0.000038016 9 1 -0.000004487 -0.000000346 -0.000014704 10 1 0.000029208 0.000002957 0.000026111 11 6 -0.000062859 -0.000016335 -0.000160826 12 1 -0.000053803 -0.000004716 -0.000050591 13 6 0.000264563 -0.000002960 0.000143175 14 1 0.000056539 -0.000000389 0.000043839 15 1 -0.000036860 0.000003903 -0.000041363 16 1 0.000084556 0.000002840 0.000050914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307016 RMS 0.000093669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000083 Magnitude of corrector gradient = 0.0006498303 Magnitude of analytic gradient = 0.0006489563 Magnitude of difference = 0.0000042310 Angle between gradients (degrees)= 0.3652 Pt 46 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000529 at pt 172 Maximum DWI gradient std dev = 0.792349097 at pt 279 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 = 0.28370 NET REACTION COORDINATE UP TO THIS POINT = 13.19104 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 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 0.992480 -1.544466 0.590493 2 6 0 1.029386 1.548480 0.605573 3 6 0 -2.576653 -0.665967 -0.384626 4 1 0 -1.703372 -1.235843 -0.691810 5 1 0 -3.453012 -1.239371 -0.089118 6 6 0 -2.570288 0.665698 -0.370550 7 1 0 -1.690921 1.233698 -0.663806 8 1 0 -3.441197 1.240599 -0.062506 9 1 0 1.058702 2.626962 0.478765 10 1 0 1.113045 -2.623259 0.548696 11 6 0 1.656503 0.733043 -0.254371 12 1 0 2.208387 1.185737 -1.078677 13 6 0 1.701677 -0.737123 -0.211178 14 1 0 2.392156 -1.196481 -0.918736 15 1 0 0.268244 -1.164887 1.307314 16 1 0 0.473379 1.176822 1.463567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093202 0.000000 3 C 3.802805 4.346009 0.000000 4 H 3.001194 4.111401 1.087079 0.000000 5 H 4.507478 5.324153 1.088174 1.850538 0.000000 6 C 4.301366 3.832724 1.331755 2.114382 2.118418 7 H 4.061047 3.018358 2.114519 2.469731 3.090519 8 H 5.276409 4.530700 2.118064 3.090118 2.480141 9 H 4.173449 1.086308 4.980425 4.890865 5.968801 10 H 1.086313 4.172965 4.279714 3.375794 4.813609 11 C 2.518286 1.340789 4.460247 3.918753 5.479495 12 H 3.423239 2.087660 5.177560 4.616879 6.237934 13 C 1.340686 2.518539 4.282436 3.474779 5.180538 14 H 2.087572 3.422786 5.025513 4.101998 5.903905 15 H 1.087396 2.904158 3.347391 2.808701 3.975339 16 H 2.904675 1.087855 4.014273 3.899340 4.864707 6 7 8 9 10 6 C 0.000000 7 H 1.087157 0.000000 8 H 1.088065 1.850697 0.000000 9 H 4.211586 3.287412 4.739627 0.000000 10 H 5.022867 4.920214 6.003673 5.250968 0.000000 11 C 4.228924 3.409331 5.126497 2.117023 3.493568 12 H 4.858768 3.921609 5.740507 2.413407 4.284456 13 C 4.499222 3.949523 5.512046 3.493781 2.116932 14 H 5.328609 4.758390 6.379694 4.283670 2.413540 15 H 3.771410 3.671083 4.628469 3.960989 1.848253 16 H 3.590145 3.035317 4.202008 1.848065 3.960654 11 12 13 14 15 11 C 0.000000 12 H 1.090408 0.000000 13 C 1.471494 2.169493 0.000000 14 H 2.169246 2.394643 1.090142 0.000000 15 H 2.822810 3.870728 2.131555 3.076897 0.000000 16 H 2.132612 3.077879 2.824301 3.871646 2.355864 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): 4.0633692 1.6045245 1.2509980 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.7373170620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000171 0.000011 0.000026 Rot= 1.000000 0.000334 0.000000 0.000026 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574691978 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D-02 1.21D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-02 6.61D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.93D-05 2.41D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.53D-08 8.78D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.67D-11 2.59D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.67D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000167578 0.000069964 0.000112305 2 6 0.000218697 -0.000110330 0.000350303 3 6 -0.000330467 -0.000127648 -0.000102672 4 1 -0.000127393 0.000032186 0.000057437 5 1 0.000131986 0.000092563 -0.000113937 6 6 -0.000179796 0.000105708 0.000032111 7 1 -0.000174363 -0.000097709 0.000110874 8 1 0.000085082 -0.000038137 -0.000067254 9 1 -0.000060090 -0.000166375 0.000060353 10 1 -0.000023461 0.000167624 0.000081841 11 6 -0.000082814 0.000073408 -0.000329747 12 1 -0.000317075 -0.000179660 0.000261154 13 6 0.000421883 -0.000007244 0.000115156 14 1 -0.000088884 0.000119182 0.000246199 15 1 0.000225490 -0.000154276 -0.000362065 16 1 0.000468783 0.000220746 -0.000452058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468783 RMS 0.000197840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000983 at pt 36 Maximum DWI gradient std dev = 0.435342851 at pt 84 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28540 NET REACTION COORDINATE UP TO THIS POINT = 13.47644 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990854 -1.542714 0.588250 2 6 0 1.043312 1.548800 0.610217 3 6 0 -2.586816 -0.666541 -0.389241 4 1 0 -1.710389 -1.237422 -0.685101 5 1 0 -3.469517 -1.238946 -0.111718 6 6 0 -2.576923 0.665010 -0.368355 7 1 0 -1.691025 1.231749 -0.643435 8 1 0 -3.451154 1.240906 -0.072208 9 1 0 1.050440 2.626006 0.469485 10 1 0 1.127602 -2.620259 0.566737 11 6 0 1.649267 0.731869 -0.263359 12 1 0 2.167135 1.181397 -1.111420 13 6 0 1.713961 -0.736816 -0.202318 14 1 0 2.429480 -1.195380 -0.885445 15 1 0 0.237108 -1.162004 1.273718 16 1 0 0.529169 1.178615 1.494817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092037 0.000000 3 C 3.810890 4.368578 0.000000 4 H 3.001889 4.125985 1.086996 0.000000 5 H 4.525167 5.353349 1.088039 1.850217 0.000000 6 C 4.303274 3.852893 1.331752 2.114345 2.118405 7 H 4.050576 3.024692 2.114370 2.469598 3.090323 8 H 5.283576 4.556394 2.118005 3.089985 2.480235 9 H 4.170837 1.086383 4.980753 4.886852 5.975422 10 H 1.086400 4.170137 4.304393 3.396105 4.847868 11 C 2.516441 1.340780 4.462711 3.917048 5.487172 12 H 3.419547 2.088539 5.151355 4.589948 6.215248 13 C 1.340655 2.516748 4.305411 3.494262 5.208531 14 H 2.088556 3.418916 5.068443 4.144927 5.949682 15 H 1.087630 2.904936 3.314432 2.763224 3.957831 16 H 2.905279 1.088070 4.082111 3.950303 4.941158 6 7 8 9 10 6 C 0.000000 7 H 1.087050 0.000000 8 H 1.087951 1.850524 0.000000 9 H 4.207760 3.270806 4.740916 0.000000 10 H 5.038938 4.924138 6.023441 5.247733 0.000000 11 C 4.228023 3.398806 5.129323 2.117405 3.492557 12 H 4.829584 3.886764 5.713901 2.415194 4.283623 13 C 4.517120 3.957747 5.532335 3.492871 2.117220 14 H 5.365865 4.788328 6.417063 4.282590 2.415367 15 H 3.735392 3.622599 4.603126 3.956932 1.849137 16 H 3.658279 3.082889 4.278132 1.848775 3.956121 11 12 13 14 15 11 C 0.000000 12 H 1.090629 0.000000 13 C 1.471376 2.170570 0.000000 14 H 2.170257 2.401866 1.090372 0.000000 15 H 2.818431 3.860753 2.130859 3.077270 0.000000 16 H 2.131990 3.078215 2.820084 3.861694 2.369109 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): 4.0672398 1.5949130 1.2455144 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.6020729412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000134 0.000004 0.000036 Rot= 1.000000 0.000350 0.000006 0.000051 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574798293 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D-02 1.18D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-02 6.63D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.93D-05 2.32D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.55D-08 8.75D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.69D-11 2.59D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.70D-14 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000274067 0.000116449 0.000110904 2 6 0.000260921 -0.000135050 0.000422118 3 6 -0.000343109 -0.000063145 -0.000147326 4 1 -0.000067515 0.000004611 0.000025038 5 1 0.000055142 0.000058775 -0.000087666 6 6 -0.000150641 0.000023253 0.000067126 7 1 -0.000098307 -0.000064382 0.000082924 8 1 0.000025655 -0.000010603 -0.000033702 9 1 -0.000070169 -0.000205441 0.000081440 10 1 -0.000043981 0.000211342 0.000098725 11 6 -0.000139095 0.000081981 -0.000402362 12 1 -0.000376340 -0.000217830 0.000324102 13 6 0.000495833 -0.000016498 0.000156788 14 1 -0.000136580 0.000161805 0.000325688 15 1 0.000323951 -0.000211195 -0.000461374 16 1 0.000538303 0.000265927 -0.000562423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562423 RMS 0.000234149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001549 at pt 21 Maximum DWI gradient std dev = 0.391438024 at pt 263 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28655 NET REACTION COORDINATE UP TO THIS POINT = 13.76299 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988525 -1.540786 0.585436 2 6 0 1.057175 1.549020 0.614764 3 6 0 -2.596533 -0.667209 -0.394562 4 1 0 -1.718629 -1.239688 -0.682775 5 1 0 -3.484904 -1.237988 -0.132416 6 6 0 -2.581949 0.664152 -0.365529 7 1 0 -1.690226 1.229056 -0.625003 8 1 0 -3.457844 1.241561 -0.077521 9 1 0 1.041043 2.624468 0.461604 10 1 0 1.140555 -2.616539 0.585052 11 6 0 1.641082 0.730500 -0.272134 12 1 0 2.123474 1.175989 -1.143129 13 6 0 1.725860 -0.736081 -0.192954 14 1 0 2.466452 -1.192907 -0.850286 15 1 0 0.206205 -1.159601 1.237917 16 1 0 0.586722 1.180461 1.524054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090708 0.000000 3 C 3.817875 4.390900 0.000000 4 H 3.004613 4.143138 1.086975 0.000000 5 H 4.540767 5.381094 1.087985 1.850034 0.000000 6 C 4.302832 3.871329 1.331757 2.114373 2.118444 7 H 4.038922 3.031108 2.114313 2.469584 3.090278 8 H 5.286885 4.578120 2.117965 3.089951 2.480304 9 H 4.167425 1.086419 4.979971 4.884372 5.979600 10 H 1.086443 4.166500 4.327281 3.417314 4.879553 11 C 2.513960 1.340713 4.463850 3.916366 5.492740 12 H 3.414222 2.089578 5.122129 4.561708 6.188920 13 C 1.340561 2.514207 4.327640 3.515402 5.235230 14 H 2.089638 3.413298 5.110563 4.188693 5.994665 15 H 1.087684 2.906733 3.280668 2.720378 3.938051 16 H 2.906481 1.088104 4.150673 4.005229 5.017063 6 7 8 9 10 6 C 0.000000 7 H 1.087021 0.000000 8 H 1.087907 1.850504 0.000000 9 H 4.201554 3.253877 4.737411 0.000000 10 H 5.052086 4.926069 6.038974 5.243405 0.000000 11 C 4.224584 3.386840 5.128167 2.117907 3.491127 12 H 4.796629 3.849101 5.682511 2.417626 4.282057 13 C 4.532952 3.964603 5.549340 3.491520 2.117545 14 H 5.400926 4.816080 6.451440 4.280794 2.417629 15 H 3.697420 3.573878 4.573971 3.952061 1.849841 16 H 3.725261 3.131341 4.350550 1.849423 3.950401 11 12 13 14 15 11 C 0.000000 12 H 1.090778 0.000000 13 C 1.471162 2.171852 0.000000 14 H 2.171403 2.411443 1.090528 0.000000 15 H 2.812757 3.847113 2.129815 3.077404 0.000000 16 H 2.130829 3.078229 2.814052 3.847565 2.388002 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): 4.0725930 1.5865048 1.2408195 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.4977557336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000122 -0.000007 0.000043 Rot= 1.000000 0.000254 0.000010 0.000059 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.574917353 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.42D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-02 6.63D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.91D-05 2.19D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D-08 8.71D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.68D-11 2.59D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.72D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000288248 0.000131747 0.000088386 2 6 0.000303811 -0.000142955 0.000425423 3 6 -0.000363754 -0.000035048 -0.000186518 4 1 -0.000049531 -0.000005490 0.000008253 5 1 0.000026660 0.000049242 -0.000079494 6 6 -0.000123546 -0.000021216 0.000096828 7 1 -0.000071848 -0.000054047 0.000072888 8 1 0.000007425 -0.000000741 -0.000017289 9 1 -0.000063029 -0.000208726 0.000092531 10 1 -0.000053654 0.000214778 0.000095694 11 6 -0.000164068 0.000089227 -0.000408558 12 1 -0.000379775 -0.000226651 0.000349827 13 6 0.000501359 -0.000015336 0.000172151 14 1 -0.000155951 0.000172864 0.000340494 15 1 0.000360334 -0.000220270 -0.000450140 16 1 0.000513815 0.000272620 -0.000600478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600478 RMS 0.000240938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001747 at pt 19 Maximum DWI gradient std dev = 0.379705154 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28683 NET REACTION COORDINATE UP TO THIS POINT = 14.04982 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986995 -1.538800 0.582974 2 6 0 1.071614 1.549443 0.618958 3 6 0 -2.607577 -0.668009 -0.401422 4 1 0 -1.729245 -1.242763 -0.683765 5 1 0 -3.501952 -1.236375 -0.154938 6 6 0 -2.586656 0.663013 -0.361690 7 1 0 -1.688854 1.225388 -0.605304 8 1 0 -3.463162 1.242541 -0.079940 9 1 0 1.032641 2.622755 0.455194 10 1 0 1.152752 -2.612354 0.603363 11 6 0 1.632875 0.728980 -0.280503 12 1 0 2.079553 1.169523 -1.172954 13 6 0 1.737412 -0.735011 -0.183500 14 1 0 2.501388 -1.189342 -0.815483 15 1 0 0.179222 -1.157763 1.203627 16 1 0 0.644506 1.182943 1.550129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.089611 0.000000 3 C 3.827304 4.415281 0.000000 4 H 3.011681 4.163930 1.086981 0.000000 5 H 4.559234 5.410841 1.087980 1.849916 0.000000 6 C 4.302481 3.889777 1.331779 2.114442 2.118534 7 H 4.026525 3.037106 2.114372 2.469728 3.090377 8 H 5.289538 4.598570 2.117918 3.089953 2.480354 9 H 4.163766 1.086432 4.981375 4.885434 5.985622 10 H 1.086467 4.162617 4.350878 3.440695 4.912699 11 C 2.511091 1.340598 4.466277 3.918449 5.499531 12 H 3.407634 2.090748 5.093227 4.534905 6.162620 13 C 1.340405 2.511166 4.350967 3.539179 5.263376 14 H 2.090739 3.406290 5.152160 4.233020 6.039753 15 H 1.087610 2.909839 3.253043 2.685464 3.924656 16 H 2.908707 1.088036 4.220263 4.063130 5.094455 6 7 8 9 10 6 C 0.000000 7 H 1.087043 0.000000 8 H 1.087888 1.850533 0.000000 9 H 4.196093 3.237873 4.733244 0.000000 10 H 5.063845 4.925836 6.052585 5.238582 0.000000 11 C 4.220827 3.374285 5.125775 2.118470 3.489448 12 H 4.763213 3.811329 5.649929 2.420490 4.279819 13 C 4.547943 3.969935 5.564837 3.489874 2.117875 14 H 5.433722 4.840787 6.483127 4.278307 2.420104 15 H 3.662721 3.527229 4.547083 3.947250 1.850382 16 H 3.790223 3.176832 4.419685 1.850024 3.944485 11 12 13 14 15 11 C 0.000000 12 H 1.090901 0.000000 13 C 1.470920 2.173322 0.000000 14 H 2.172665 2.422802 1.090632 0.000000 15 H 2.806340 3.830881 2.128567 3.077378 0.000000 16 H 2.129359 3.078103 2.806860 3.830387 2.411526 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): 4.0784219 1.5775734 1.2358197 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.3882240900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.14D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000122 -0.000015 0.000051 Rot= 1.000000 0.000168 0.000009 0.000064 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575029925 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.42D-02 1.11D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-02 6.63D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.89D-05 2.05D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.51D-08 8.65D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.64D-11 2.57D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.72D-14 3.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000212196 0.000108544 0.000095672 2 6 0.000296877 -0.000137208 0.000358729 3 6 -0.000384147 -0.000008970 -0.000215154 4 1 -0.000045385 -0.000009543 -0.000001767 5 1 0.000028478 0.000056763 -0.000079367 6 6 -0.000099092 -0.000058011 0.000116090 7 1 -0.000074168 -0.000062657 0.000071969 8 1 0.000003686 0.000002986 -0.000007524 9 1 -0.000043728 -0.000188867 0.000096090 10 1 -0.000056071 0.000196202 0.000077790 11 6 -0.000126846 0.000102911 -0.000346550 12 1 -0.000340216 -0.000219193 0.000367474 13 6 0.000433279 -0.000008769 0.000127665 14 1 -0.000163106 0.000160327 0.000297673 15 1 0.000343316 -0.000191676 -0.000370564 16 1 0.000439318 0.000257161 -0.000588227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588227 RMS 0.000220397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000116435 Current lowest Hessian eigenvalue = 0.0000097659 Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001483 at pt 17 Maximum DWI gradient std dev = 0.391905357 at pt 175 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28666 NET REACTION COORDINATE UP TO THIS POINT = 14.33648 # OF POINTS ALONG THE PATH = 50 # 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 0.987573 -1.536671 0.582149 2 6 0 1.087138 1.550508 0.622459 3 6 0 -2.621630 -0.669111 -0.410961 4 1 0 -1.743573 -1.247013 -0.687803 5 1 0 -3.523267 -1.233935 -0.183304 6 6 0 -2.591978 0.661260 -0.356186 7 1 0 -1.686889 1.219996 -0.580837 8 1 0 -3.468325 1.243762 -0.080155 9 1 0 1.027853 2.621524 0.450123 10 1 0 1.164485 -2.607907 0.621302 11 6 0 1.625879 0.727434 -0.288099 12 1 0 2.038602 1.162267 -1.199562 13 6 0 1.748211 -0.733779 -0.174765 14 1 0 2.531491 -1.185421 -0.784667 15 1 0 0.159551 -1.155890 1.175333 16 1 0 0.700610 1.186873 1.572120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.089048 0.000000 3 C 3.842562 4.444056 0.000000 4 H 3.025862 4.189969 1.087013 0.000000 5 H 4.585330 5.445936 1.088027 1.849866 0.000000 6 C 4.304017 3.909528 1.331828 2.114537 2.118715 7 H 4.013041 3.041774 2.114550 2.469977 3.090646 8 H 5.293816 4.619525 2.117878 3.089978 2.480451 9 H 4.160486 1.086412 4.988835 4.892980 5.998207 10 H 1.086452 4.159135 4.377119 3.467361 4.950779 11 C 2.508175 1.340451 4.472892 3.925737 5.511049 12 H 3.400503 2.091835 5.068886 4.513466 6.140762 13 C 1.340196 2.508097 4.376698 3.566395 5.295160 14 H 2.091709 3.398745 5.192388 4.276605 6.084743 15 H 1.087420 2.913877 3.238557 2.664856 3.926211 16 H 2.912059 1.087883 4.291220 4.123722 5.175226 6 7 8 9 10 6 C 0.000000 7 H 1.087124 0.000000 8 H 1.087881 1.850611 0.000000 9 H 4.194752 3.224436 4.732340 0.000000 10 H 5.074835 4.922227 6.065503 5.234016 0.000000 11 C 4.218925 3.361955 5.124524 2.119006 3.487749 12 H 4.733346 3.776962 5.620139 2.423325 4.277130 13 C 4.562487 3.972662 5.579594 3.488188 2.118211 14 H 5.462945 4.860279 6.511149 4.275332 2.422586 15 H 3.635725 3.484007 4.527257 3.943188 1.850729 16 H 3.851722 3.215038 4.484781 1.850456 3.939492 11 12 13 14 15 11 C 0.000000 12 H 1.090955 0.000000 13 C 1.470698 2.174747 0.000000 14 H 2.173874 2.434484 1.090637 0.000000 15 H 2.799761 3.813766 2.127154 3.077105 0.000000 16 H 2.127821 3.077832 2.799639 3.812395 2.436950 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): 4.0833934 1.5666725 1.2296135 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.2413735687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000129 -0.000015 0.000054 Rot= 1.000000 0.000086 0.000003 0.000072 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575121376 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D-02 1.07D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-02 6.61D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.85D-05 2.21D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.43D-08 8.57D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.58D-11 2.56D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.69D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000100182 0.000068711 0.000118156 2 6 0.000260356 -0.000120561 0.000259706 3 6 -0.000395800 0.000034490 -0.000223047 4 1 -0.000045959 -0.000011032 -0.000005588 5 1 0.000062620 0.000084849 -0.000085675 6 6 -0.000067791 -0.000110071 0.000122207 7 1 -0.000106148 -0.000092629 0.000077695 8 1 0.000006091 0.000004295 -0.000002971 9 1 -0.000020182 -0.000142115 0.000084151 10 1 -0.000045632 0.000151559 0.000051147 11 6 -0.000053940 0.000116868 -0.000238649 12 1 -0.000265152 -0.000188121 0.000350141 13 6 0.000311924 0.000004778 0.000054529 14 1 -0.000132190 0.000117204 0.000201408 15 1 0.000258974 -0.000135533 -0.000241468 16 1 0.000333011 0.000217309 -0.000521743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521743 RMS 0.000180723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000977 at pt 19 Maximum DWI gradient std dev = 0.425955064 at pt 130 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28578 NET REACTION COORDINATE UP TO THIS POINT = 14.62226 # OF POINTS ALONG THE PATH = 51 # 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 0.990740 -1.534216 0.584129 2 6 0 1.103752 1.552644 0.624946 3 6 0 -2.639355 -0.670690 -0.423956 4 1 0 -1.761835 -1.252614 -0.694242 5 1 0 -3.550022 -1.230590 -0.220836 6 6 0 -2.598418 0.658446 -0.348374 7 1 0 -1.684305 1.212117 -0.548499 8 1 0 -3.474207 1.244842 -0.078885 9 1 0 1.029937 2.621676 0.446444 10 1 0 1.174804 -2.603572 0.637306 11 6 0 1.621996 0.726183 -0.294173 12 1 0 2.006637 1.155206 -1.220423 13 6 0 1.757041 -0.732694 -0.168158 14 1 0 2.552352 -1.182669 -0.763356 15 1 0 0.150247 -1.153145 1.158820 16 1 0 0.750226 1.192636 1.588402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.089197 0.000000 3 C 3.865165 4.478198 0.000000 4 H 3.047983 4.221530 1.087075 0.000000 5 H 4.621544 5.488109 1.088145 1.849922 0.000000 6 C 4.308060 3.931030 1.331913 2.114627 2.119027 7 H 3.997632 3.044042 2.114851 2.470254 3.091130 8 H 5.300802 4.641963 2.117857 3.090012 2.480658 9 H 4.158357 1.086343 5.006094 4.909713 6.021731 10 H 1.086384 4.156841 4.405691 3.495991 4.994544 11 C 2.505854 1.340296 4.486336 3.940305 5.530290 12 H 3.394326 2.092498 5.055047 4.502871 6.129246 13 C 1.339997 2.505707 4.404268 3.595771 5.330628 14 H 2.092352 3.392309 5.227919 4.315307 6.126630 15 H 1.087158 2.918131 3.243427 2.664543 3.949865 16 H 2.915842 1.087581 4.360141 4.183320 5.257138 6 7 8 9 10 6 C 0.000000 7 H 1.087292 0.000000 8 H 1.087884 1.850772 0.000000 9 H 4.201305 3.216190 4.739088 0.000000 10 H 5.084243 4.913260 6.077543 5.230739 0.000000 11 C 4.221305 3.351483 5.127050 2.119420 3.486388 12 H 4.713149 3.752036 5.599178 2.425474 4.274519 13 C 4.575781 3.971122 5.593262 3.486863 2.118480 14 H 5.485649 4.871389 6.533049 4.272517 2.424553 15 H 3.620588 3.446010 4.518730 3.940890 1.850792 16 H 3.905109 3.239394 4.541851 1.850530 3.936502 11 12 13 14 15 11 C 0.000000 12 H 1.090848 0.000000 13 C 1.470523 2.175713 0.000000 14 H 2.174721 2.443844 1.090531 0.000000 15 H 2.794479 3.799404 2.125897 3.076645 0.000000 16 H 2.126417 3.077250 2.793935 3.797433 2.459107 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): 4.0859715 1.5531912 1.2218046 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.0376329067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000137 -0.000018 0.000044 Rot= 1.000000 -0.000035 -0.000001 0.000096 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575189268 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D-02 1.04D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 6.57D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.79D-05 2.36D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.31D-08 8.47D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.50D-11 2.54D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.67D-14 3.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000002522 0.000039085 0.000108728 2 6 0.000232901 -0.000087269 0.000133896 3 6 -0.000393302 0.000100946 -0.000198960 4 1 -0.000050354 -0.000011899 -0.000003504 5 1 0.000141109 0.000140715 -0.000096801 6 6 -0.000017709 -0.000186339 0.000110395 7 1 -0.000179554 -0.000148327 0.000087630 8 1 0.000014256 0.000005090 -0.000003277 9 1 -0.000000505 -0.000069636 0.000050081 10 1 -0.000020762 0.000081140 0.000025498 11 6 0.000001895 0.000110948 -0.000116585 12 1 -0.000162290 -0.000121980 0.000250110 13 6 0.000171607 0.000017719 0.000015080 14 1 -0.000054928 0.000049600 0.000082235 15 1 0.000117575 -0.000058048 -0.000093462 16 1 0.000202583 0.000138254 -0.000351064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393302 RMS 0.000133465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000473 at pt 21 Maximum DWI gradient std dev = 0.424059879 at pt 172 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28456 NET REACTION COORDINATE UP TO THIS POINT = 14.90682 # OF POINTS ALONG THE PATH = 52 # 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 0.995070 -1.531106 0.588758 2 6 0 1.120906 1.555797 0.626501 3 6 0 -2.658781 -0.672763 -0.439536 4 1 0 -1.781564 -1.258896 -0.701892 5 1 0 -3.579218 -1.226836 -0.265959 6 6 0 -2.605821 0.654332 -0.338589 7 1 0 -1.682013 1.202041 -0.509446 8 1 0 -3.481176 1.244872 -0.076824 9 1 0 1.039814 2.623570 0.444033 10 1 0 1.181743 -2.599508 0.650112 11 6 0 1.622098 0.725493 -0.298426 12 1 0 1.987155 1.149438 -1.234684 13 6 0 1.762855 -0.732035 -0.164421 14 1 0 2.562109 -1.182535 -0.753778 15 1 0 0.150201 -1.148394 1.155620 16 1 0 0.790009 1.199604 1.599041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.089697 0.000000 3 C 3.891628 4.515412 0.000000 4 H 3.074016 4.255756 1.087149 0.000000 5 H 4.663393 5.534500 1.088269 1.850033 0.000000 6 C 4.313065 3.953800 1.331982 2.114670 2.119332 7 H 3.980316 3.044974 2.115148 2.470457 3.091620 8 H 5.309034 4.665886 2.117833 3.090024 2.480872 9 H 4.157438 1.086283 5.032506 4.934255 6.055178 10 H 1.086321 4.155817 4.432754 3.522264 5.038865 11 C 2.504496 1.340182 4.505658 3.960493 5.555747 12 H 3.390353 2.092732 5.053455 4.504130 6.129406 13 C 1.339883 2.504363 4.430584 3.623447 5.365900 14 H 2.092730 3.388318 5.255123 4.344654 6.160830 15 H 1.087017 2.921452 3.265138 2.682215 3.991942 16 H 2.918819 1.087290 4.422183 4.236922 5.334414 6 7 8 9 10 6 C 0.000000 7 H 1.087474 0.000000 8 H 1.087890 1.850942 0.000000 9 H 4.216759 3.215309 4.755151 0.000000 10 H 5.090250 4.898718 6.086913 5.229069 0.000000 11 C 4.228709 3.344962 5.134420 2.119669 3.485580 12 H 4.705693 3.740525 5.590384 2.426646 4.272673 13 C 4.586685 3.965704 5.604971 3.486129 2.118634 14 H 5.500360 4.874266 6.547661 4.270664 2.425723 15 H 3.616370 3.413794 4.520347 3.940239 1.850770 16 H 3.947581 3.249094 4.588419 1.850439 3.935375 11 12 13 14 15 11 C 0.000000 12 H 1.090676 0.000000 13 C 1.470429 2.176170 0.000000 14 H 2.175210 2.449477 1.090458 0.000000 15 H 2.791448 3.790512 2.125210 3.076405 0.000000 16 H 2.125449 3.076633 2.790602 3.788230 2.473676 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): 4.0859962 1.5383032 1.2131556 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.7934522898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000138 -0.000024 0.000030 Rot= 1.000000 -0.000155 0.000001 0.000129 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575240456 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.39D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-02 6.52D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.72D-05 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.17D-08 8.36D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.42D-11 2.53D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.64D-14 3.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000037637 0.000038719 0.000077321 2 6 0.000215170 -0.000047970 0.000036617 3 6 -0.000365953 0.000154569 -0.000153223 4 1 -0.000054374 -0.000012401 -0.000000839 5 1 0.000226599 0.000194505 -0.000099530 6 6 0.000029994 -0.000249062 0.000085404 7 1 -0.000256135 -0.000199545 0.000088817 8 1 0.000023538 0.000006033 -0.000003909 9 1 0.000010268 -0.000015813 0.000017159 10 1 -0.000002789 0.000027110 0.000011439 11 6 0.000020838 0.000084048 -0.000034023 12 1 -0.000076033 -0.000055670 0.000126398 13 6 0.000067785 0.000012988 0.000013876 14 1 -0.000003925 0.000004888 0.000013272 15 1 0.000024916 -0.000005698 -0.000009904 16 1 0.000102464 0.000063299 -0.000168872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365953 RMS 0.000112773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 19 Maximum DWI gradient std dev = 0.412584161 at pt 261 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28549 NET REACTION COORDINATE UP TO THIS POINT = 15.19231 # OF POINTS ALONG THE PATH = 53 # 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 0.998454 -1.527035 0.594698 2 6 0 1.138877 1.559729 0.627650 3 6 0 -2.677384 -0.675386 -0.456263 4 1 0 -1.800121 -1.264888 -0.711030 5 1 0 -3.606553 -1.223758 -0.313730 6 6 0 -2.613975 0.648868 -0.327649 7 1 0 -1.681564 1.190806 -0.467992 8 1 0 -3.489198 1.242768 -0.073175 9 1 0 1.055722 2.626867 0.442512 10 1 0 1.184245 -2.595306 0.660512 11 6 0 1.624973 0.725315 -0.301560 12 1 0 1.976481 1.144836 -1.244873 13 6 0 1.765911 -0.731716 -0.162688 14 1 0 2.563850 -1.184881 -0.751813 15 1 0 0.154321 -1.141045 1.160447 16 1 0 0.823552 1.207271 1.606568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090132 0.000000 3 C 3.916837 4.553511 0.000000 4 H 3.099301 4.290482 1.087203 0.000000 5 H 4.703542 5.581496 1.088293 1.850063 0.000000 6 C 4.316818 3.978211 1.331995 2.114664 2.119465 7 H 3.962128 3.048184 2.115294 2.470537 3.091843 8 H 5.315720 4.691556 2.117809 3.090013 2.481006 9 H 4.157083 1.086266 5.064460 4.963089 6.093933 10 H 1.086302 4.155413 4.454825 3.543667 5.077601 11 C 2.503774 1.340137 4.527270 3.982441 5.582821 12 H 3.388134 2.092859 5.059009 4.511594 6.135758 13 C 1.339835 2.503702 4.453340 3.647127 5.397063 14 H 2.092994 3.386200 5.274227 4.364895 6.186057 15 H 1.087024 2.923595 3.293804 2.708802 4.040323 16 H 2.920770 1.087169 4.478418 4.285614 5.405855 6 7 8 9 10 6 C 0.000000 7 H 1.087558 0.000000 8 H 1.087883 1.850979 0.000000 9 H 4.239375 3.222425 4.778907 0.000000 10 H 5.091915 4.880678 6.091812 5.228301 0.000000 11 C 4.239717 3.343286 5.145353 2.119809 3.485160 12 H 4.707395 3.739913 5.590716 2.427237 4.271626 13 C 4.595283 3.959089 5.614514 3.485787 2.118717 14 H 5.509303 4.873190 6.556937 4.269694 2.426369 15 H 3.616861 3.385235 4.525441 3.940193 1.850825 16 H 3.983666 3.252641 4.628456 1.850455 3.935062 11 12 13 14 15 11 C 0.000000 12 H 1.090594 0.000000 13 C 1.470404 2.176444 0.000000 14 H 2.175561 2.452692 1.090474 0.000000 15 H 2.789907 3.785642 2.124962 3.076441 0.000000 16 H 2.124972 3.076338 2.788902 3.783251 2.482233 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): 4.0847457 1.5234945 1.2046511 Standard basis: 6-31G(d) (6D, 7F) 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 196.5407980418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000129 -0.000028 0.000024 Rot= 1.000000 -0.000216 -0.000008 0.000143 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626885. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.575281197 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.37D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-02 6.46D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.65D-05 2.53D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.03D-08 8.25D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.34D-11 2.52D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000026281 0.000048920 0.000054800 2 6 0.000196974 -0.000029337 -0.000005354 3 6 -0.000307938 0.000183796 -0.000108550 4 1 -0.000046143 -0.000012637 -0.000002832 5 1 0.000255135 0.000206697 -0.000084728 6 6 0.000048439 -0.000282021 0.000059093 7 1 -0.000272958 -0.000209753 0.000075313 8 1 0.000021577 0.000006404 -0.000000636 9 1 0.000014159 0.000000612 0.000003434 10 1 -0.000000990 0.000010165 0.000006784 11 6 0.000021443 0.000067443 0.000002828 12 1 -0.000036557 -0.000023780 0.000064556 13 6 0.000016034 0.000001076 0.000013318 14 1 -0.000002690 -0.000003009 0.000001711 15 1 0.000009616 0.000006121 0.000004319 16 1 0.000057616 0.000029304 -0.000084056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307938 RMS 0.000105752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000289 at pt 31 Maximum DWI gradient std dev = 0.494953446 at pt 256 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28635 NET REACTION COORDINATE UP TO THIS POINT = 15.47866 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001271 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.543897 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00039 0.28694 3 -0.00143 0.57382 4 -0.00291 0.86073 5 -0.00467 1.14763 6 -0.00656 1.43455 7 -0.00850 1.72148 8 -0.01042 2.00841 9 -0.01227 2.29535 10 -0.01402 2.58230 11 -0.01566 2.86925 12 -0.01717 3.15620 13 -0.01856 3.44315 14 -0.01982 3.73010 15 -0.02096 4.01705 16 -0.02199 4.30400 17 -0.02291 4.59094 18 -0.02373 4.87789 19 -0.02447 5.16483 20 -0.02512 5.45178 21 -0.02571 5.73872 22 -0.02622 6.02567 23 -0.02668 6.31262 24 -0.02709 6.59956 25 -0.02745 6.88651 26 -0.02777 7.17346 27 -0.02806 7.46040 28 -0.02832 7.74734 29 -0.02855 8.03427 30 -0.02876 8.32119 31 -0.02894 8.60811 32 -0.02912 8.89503 33 -0.02927 9.18194 34 -0.02942 9.46883 35 -0.02956 9.75571 36 -0.02969 10.04260 37 -0.02982 10.32952 38 -0.02993 10.61639 39 -0.03005 10.90322 40 -0.03015 11.19003 41 -0.03025 11.47682 42 -0.03035 11.76354 43 -0.03043 12.05011 44 -0.03051 12.33649 45 -0.03058 12.62252 46 -0.03064 12.90734 47 -0.03071 13.19104 48 -0.03080 13.47644 49 -0.03090 13.76299 50 -0.03102 14.04982 51 -0.03114 14.33648 52 -0.03123 14.62226 53 -0.03129 14.90682 54 -0.03134 15.19231 55 -0.03139 15.47866 -------------------------------------------------------------------------- Total number of points: 54 Total number of gradient calculations: 66 Total number of Hessian calculations: 55 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998454 -1.527035 0.594698 2 6 0 1.138877 1.559729 0.627650 3 6 0 -2.677384 -0.675386 -0.456263 4 1 0 -1.800121 -1.264888 -0.711030 5 1 0 -3.606553 -1.223758 -0.313730 6 6 0 -2.613975 0.648868 -0.327649 7 1 0 -1.681564 1.190806 -0.467992 8 1 0 -3.489198 1.242768 -0.073175 9 1 0 1.055722 2.626867 0.442512 10 1 0 1.184245 -2.595306 0.660512 11 6 0 1.624973 0.725315 -0.301560 12 1 0 1.976481 1.144836 -1.244873 13 6 0 1.765911 -0.731716 -0.162688 14 1 0 2.563850 -1.184881 -0.751813 15 1 0 0.154321 -1.141045 1.160447 16 1 0 0.823552 1.207271 1.606568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090132 0.000000 3 C 3.916837 4.553511 0.000000 4 H 3.099301 4.290482 1.087203 0.000000 5 H 4.703542 5.581496 1.088293 1.850063 0.000000 6 C 4.316818 3.978211 1.331995 2.114664 2.119465 7 H 3.962128 3.048184 2.115294 2.470537 3.091843 8 H 5.315720 4.691556 2.117809 3.090013 2.481006 9 H 4.157083 1.086266 5.064460 4.963089 6.093933 10 H 1.086302 4.155413 4.454825 3.543667 5.077601 11 C 2.503774 1.340137 4.527270 3.982441 5.582821 12 H 3.388134 2.092859 5.059009 4.511594 6.135758 13 C 1.339835 2.503702 4.453340 3.647127 5.397063 14 H 2.092994 3.386200 5.274227 4.364895 6.186057 15 H 1.087024 2.923595 3.293804 2.708802 4.040323 16 H 2.920770 1.087169 4.478418 4.285614 5.405855 6 7 8 9 10 6 C 0.000000 7 H 1.087558 0.000000 8 H 1.087883 1.850979 0.000000 9 H 4.239375 3.222425 4.778907 0.000000 10 H 5.091915 4.880678 6.091812 5.228301 0.000000 11 C 4.239717 3.343286 5.145353 2.119809 3.485160 12 H 4.707395 3.739913 5.590716 2.427237 4.271626 13 C 4.595283 3.959089 5.614514 3.485787 2.118717 14 H 5.509303 4.873190 6.556937 4.269694 2.426369 15 H 3.616861 3.385235 4.525441 3.940193 1.850825 16 H 3.983666 3.252641 4.628456 1.850455 3.935062 11 12 13 14 15 11 C 0.000000 12 H 1.090594 0.000000 13 C 1.470404 2.176444 0.000000 14 H 2.175561 2.452692 1.090474 0.000000 15 H 2.789907 3.785642 2.124962 3.076441 0.000000 16 H 2.124972 3.076338 2.788902 3.783251 2.482233 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): 4.0847457 1.5234945 1.2046511 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19490 -10.19413 -10.18492 -10.18378 -10.17856 Alpha occ. eigenvalues -- -10.17764 -0.80135 -0.74903 -0.72620 -0.61812 Alpha occ. eigenvalues -- -0.57146 -0.52937 -0.48847 -0.45929 -0.43514 Alpha occ. eigenvalues -- -0.42256 -0.41007 -0.36798 -0.34902 -0.34700 Alpha occ. eigenvalues -- -0.30955 -0.26138 -0.23297 Alpha virt. eigenvalues -- -0.02678 0.02297 0.07533 0.10656 0.12029 Alpha virt. eigenvalues -- 0.13415 0.14766 0.15155 0.16580 0.18113 Alpha virt. eigenvalues -- 0.19105 0.21081 0.25103 0.31204 0.33537 Alpha virt. eigenvalues -- 0.33873 0.40456 0.47095 0.49015 0.52238 Alpha virt. eigenvalues -- 0.53596 0.55733 0.57322 0.59368 0.60929 Alpha virt. eigenvalues -- 0.63571 0.64347 0.65528 0.66478 0.68453 Alpha virt. eigenvalues -- 0.69072 0.69734 0.71628 0.84201 0.85327 Alpha virt. eigenvalues -- 0.87151 0.87580 0.88729 0.89399 0.92442 Alpha virt. eigenvalues -- 0.93517 0.96084 0.97433 1.00690 1.04852 Alpha virt. eigenvalues -- 1.11059 1.11185 1.17142 1.22020 1.25539 Alpha virt. eigenvalues -- 1.26383 1.46793 1.50207 1.50578 1.51432 Alpha virt. eigenvalues -- 1.55227 1.65367 1.75670 1.78297 1.83819 Alpha virt. eigenvalues -- 1.89492 1.90218 1.95941 1.99567 2.01070 Alpha virt. eigenvalues -- 2.09467 2.10713 2.12928 2.22318 2.25490 Alpha virt. eigenvalues -- 2.29362 2.32748 2.39182 2.48337 2.51901 Alpha virt. eigenvalues -- 2.58625 2.66624 2.70455 2.71185 2.84591 Alpha virt. eigenvalues -- 3.04529 4.07060 4.12312 4.15027 4.22174 Alpha virt. eigenvalues -- 4.26675 4.45716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047131 -0.016889 -0.002484 0.004530 0.000027 -0.000099 2 C -0.016889 5.035698 0.000108 -0.000128 0.000000 -0.001998 3 C -0.002484 0.000108 4.931852 0.372400 0.375823 0.685515 4 H 0.004530 -0.000128 0.372400 0.551717 -0.042513 -0.034069 5 H 0.000027 0.000000 0.375823 -0.042513 0.568946 -0.036877 6 C -0.000099 -0.001998 0.685515 -0.034069 -0.036877 4.936749 7 H -0.000256 0.006856 -0.033418 -0.008861 0.005010 0.369952 8 H -0.000001 0.000034 -0.037114 0.005105 -0.008792 0.375106 9 H 0.000114 0.363270 0.000004 -0.000003 0.000000 -0.000056 10 H 0.363090 0.000115 0.000001 0.000030 -0.000001 -0.000001 11 C -0.039559 0.658045 0.000051 0.000007 0.000000 -0.001053 12 H 0.005343 -0.052651 0.000005 -0.000017 0.000000 -0.000010 13 C 0.658125 -0.039913 -0.000369 0.001319 0.000003 0.000077 14 H -0.052371 0.005304 -0.000001 0.000002 0.000000 -0.000001 15 H 0.364802 0.005308 0.002217 0.000145 0.000003 0.001072 16 H 0.005671 0.367685 -0.000009 -0.000018 0.000000 0.000035 7 8 9 10 11 12 1 C -0.000256 -0.000001 0.000114 0.363090 -0.039559 0.005343 2 C 0.006856 0.000034 0.363270 0.000115 0.658045 -0.052651 3 C -0.033418 -0.037114 0.000004 0.000001 0.000051 0.000005 4 H -0.008861 0.005105 -0.000003 0.000030 0.000007 -0.000017 5 H 0.005010 -0.008792 0.000000 -0.000001 0.000000 0.000000 6 C 0.369952 0.375106 -0.000056 -0.000001 -0.001053 -0.000010 7 H 0.547955 -0.041925 0.000217 0.000004 0.003091 0.000039 8 H -0.041925 0.569727 -0.000001 0.000000 0.000009 0.000000 9 H 0.000217 -0.000001 0.561065 0.000002 -0.023601 -0.007697 10 H 0.000004 0.000000 0.000002 0.561117 0.004645 -0.000171 11 C 0.003091 0.000009 -0.023601 0.004645 4.774783 0.362708 12 H 0.000039 0.000000 -0.007697 -0.000171 0.362708 0.604037 13 C -0.000207 0.000001 0.004670 -0.023525 0.436724 -0.045220 14 H 0.000005 0.000000 -0.000170 -0.007708 -0.045332 -0.004144 15 H 0.000172 0.000001 -0.000106 -0.040840 -0.011267 0.000076 16 H -0.000017 0.000001 -0.041543 -0.000117 -0.033385 0.005922 13 14 15 16 1 C 0.658125 -0.052371 0.364802 0.005671 2 C -0.039913 0.005304 0.005308 0.367685 3 C -0.000369 -0.000001 0.002217 -0.000009 4 H 0.001319 0.000002 0.000145 -0.000018 5 H 0.000003 0.000000 0.000003 0.000000 6 C 0.000077 -0.000001 0.001072 0.000035 7 H -0.000207 0.000005 0.000172 -0.000017 8 H 0.000001 0.000000 0.000001 0.000001 9 H 0.004670 -0.000170 -0.000106 -0.041543 10 H -0.023525 -0.007708 -0.040840 -0.000117 11 C 0.436724 -0.045332 -0.011267 -0.033385 12 H -0.045220 -0.004144 0.000076 0.005922 13 C 4.776008 0.362989 -0.033078 -0.011237 14 H 0.362989 0.604127 0.005800 0.000075 15 H -0.033078 0.005800 0.550141 0.002281 16 H -0.011237 0.000075 0.002281 0.557106 Mulliken charges: 1 1 C -0.337173 2 C -0.330845 3 C -0.294581 4 H 0.150354 5 H 0.138371 6 C -0.294343 7 H 0.151383 8 H 0.137850 9 H 0.143835 10 H 0.143359 11 C -0.085866 12 H 0.131780 13 C -0.086366 14 H 0.131425 15 H 0.153271 16 H 0.147547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040543 2 C -0.039463 3 C -0.005856 6 C -0.005110 11 C 0.045914 13 C 0.045059 APT charges: 1 1 C -0.749348 2 C -0.721919 3 C -0.746939 4 H 0.083152 5 H 0.711951 6 C -0.792634 7 H 0.053796 8 H 0.683754 9 H 0.541590 10 H 0.594043 11 C -0.591489 12 H 0.474913 13 C -0.575852 14 H 0.556527 15 H 0.177644 16 H 0.300809 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022339 2 C 0.120480 3 C 0.048165 6 C -0.055084 11 C -0.116576 13 C -0.019325 Electronic spatial extent (au): = 1002.1913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2958 Y= 0.0121 Z= -0.0378 Tot= 0.2984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1583 YY= -34.9572 ZZ= -39.2428 XY= -0.4146 XZ= -2.8771 YZ= -0.0847 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7055 YY= 2.4955 ZZ= -1.7900 XY= -0.4146 XZ= -2.8771 YZ= -0.0847 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2864 YYY= 0.0922 ZZZ= 1.4569 XYY= 0.9432 XXY= -3.1320 XXZ= -3.9304 XZZ= 5.7772 YZZ= 1.0481 YYZ= 0.3058 XYZ= -1.0341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.6120 YYYY= -330.1120 ZZZZ= -110.3924 XXXY= -11.2201 XXXZ= -70.6031 YYYX= -7.5204 YYYZ= -4.2008 ZZZX= -53.2549 ZZZY= -0.5902 XXYY= -201.4259 XXZZ= -185.3462 YYZZ= -78.5675 XXYZ= 1.8259 YYXZ= -16.4372 ZZXY= 0.9547 N-N= 1.965407980418D+02 E-N=-9.349548091417D+02 KE= 2.321609184390D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.372 1.819 133.992 -23.162 3.485 66.684 This type of calculation cannot be archived. BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 4 hours 23 minutes 59.8 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 17:03:13 2014.