Entering Link 1 = C:\G09W\l1.exe PID= 1208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Dec-2009 ****************************************** %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Cope R earangement\Input\Transition state\Chair\chair_irc_2.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recalc=1,calcfc) hf/3-21g geom=connectivit y ---------------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/9=110,12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3,71=1/23(3); 2/9=110,29=1/2; 7/9=1,25=1,44=-1/16; 99//99; 2/9=110,29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=20,22=1,42=50,44=3,71=1/23(-8); 2/9=110,29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/9=1/99; ----------- chair_irc_1 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97742 1.20616 0.25655 C 1.41244 -0.0003 -0.27768 H 1.30161 2.1254 -0.19905 H 0.82387 1.27816 1.31727 H 1.80436 -0.00046 -1.27962 C 0.97677 -1.20604 0.25691 H 0.82223 -1.27763 1.31752 H 1.30042 -2.12579 -0.19805 C -0.97691 -1.20594 -0.25691 C -1.41244 -0.00015 0.27768 H -1.30066 -2.12565 0.19805 H -0.82237 -1.27754 -1.31752 H -1.80436 -0.00026 1.27962 C -0.97728 1.20627 -0.25655 H -0.82372 1.27824 -1.31728 H -1.30136 2.12555 0.19904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977420 1.206165 0.256548 2 6 0 1.412438 -0.000304 -0.277681 3 1 0 1.301607 2.125404 -0.199048 4 1 0 0.823867 1.278160 1.317274 5 1 0 1.804358 -0.000465 -1.279620 6 6 0 0.976772 -1.206043 0.256913 7 1 0 0.822231 -1.277630 1.317522 8 1 0 1.300420 -2.125794 -0.198050 9 6 0 -0.976910 -1.205939 -0.256912 10 6 0 -1.412439 -0.000149 0.277683 11 1 0 -1.300664 -2.125654 0.198047 12 1 0 -0.822372 -1.277538 -1.317520 13 1 0 -1.804357 -0.000264 1.279623 14 6 0 -0.977281 1.206268 -0.256549 15 1 0 -0.823723 1.278240 -1.317275 16 1 0 -1.301363 2.125548 0.199041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389319 0.000000 3 H 1.075949 2.130047 0.000000 4 H 1.074197 2.127149 1.801469 0.000000 5 H 2.121224 1.075864 2.437152 3.056157 0.000000 6 C 2.412208 1.389029 3.378159 2.705367 2.121144 7 H 2.705362 2.127106 3.756385 2.555791 3.056284 8 H 3.378304 2.129929 4.251198 3.756356 2.437370 9 C 3.146632 2.676373 4.036438 3.448421 3.199148 10 C 2.677137 2.878951 3.480128 2.777749 3.573930 11 H 4.036595 3.479131 5.000099 4.165603 4.042411 12 H 3.447568 2.776144 4.164407 4.022914 2.920970 13 H 3.200068 3.573928 4.043753 2.922900 4.424086 14 C 2.020922 2.677130 2.457936 2.392953 3.200061 15 H 2.392955 2.777742 2.546595 3.107314 2.922895 16 H 2.457931 3.480119 2.633235 2.546589 4.043744 6 7 8 9 10 6 C 0.000000 7 H 1.074197 0.000000 8 H 1.075956 1.801389 0.000000 9 C 2.020121 2.391838 2.456793 0.000000 10 C 2.676367 2.776144 3.479122 1.389031 0.000000 11 H 2.456799 2.545398 2.631070 1.075955 2.129931 12 H 2.391834 3.106149 2.545387 1.074197 2.127105 13 H 3.199143 2.920969 4.042404 2.121146 1.075864 14 C 3.146619 3.447564 4.036581 2.412207 1.389319 15 H 3.448407 4.022909 4.165585 2.705362 2.127147 16 H 4.036427 4.164405 5.000086 3.378160 2.130049 11 12 13 14 15 11 H 0.000000 12 H 1.801390 0.000000 13 H 2.437375 3.056285 0.000000 14 C 3.378304 2.705356 2.121226 0.000000 15 H 3.756350 2.555779 3.056157 1.074197 0.000000 16 H 4.251202 3.756379 2.437157 1.075949 1.801467 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): 4.5912513 4.0335818 2.4717392 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7660566032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619322195 A.U. after 11 cycles Convg = 0.3146D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-07 9.29D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 6.99D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.12D-12 5.37D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17060 -11.16997 -11.16989 -11.16968 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10057 -1.03230 -0.95523 -0.87207 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65472 -0.63085 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50792 -0.50757 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28107 Alpha virt. eigenvalues -- 0.14417 0.20676 0.28002 0.28802 0.30975 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34112 0.37757 0.38027 Alpha virt. eigenvalues -- 0.38458 0.38826 0.41869 0.53029 0.53986 Alpha virt. eigenvalues -- 0.57313 0.57360 0.88002 0.88843 0.89362 Alpha virt. eigenvalues -- 0.93594 0.97946 0.98266 1.06965 1.07135 Alpha virt. eigenvalues -- 1.07495 1.09172 1.12133 1.14697 1.20028 Alpha virt. eigenvalues -- 1.26124 1.28961 1.29581 1.31550 1.33178 Alpha virt. eigenvalues -- 1.34296 1.38373 1.40628 1.41956 1.43387 Alpha virt. eigenvalues -- 1.45970 1.48858 1.61269 1.62732 1.67695 Alpha virt. eigenvalues -- 1.77724 1.95842 2.00062 2.28236 2.30812 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372769 0.438472 0.387654 0.397082 -0.042373 -0.112883 2 C 0.438472 5.303840 -0.044503 -0.049768 0.407698 0.438396 3 H 0.387654 -0.044503 0.471778 -0.024080 -0.002382 0.003388 4 H 0.397082 -0.049768 -0.024080 0.474421 0.002276 0.000554 5 H -0.042373 0.407698 -0.002382 0.002276 0.468734 -0.042387 6 C -0.112883 0.438396 0.003388 0.000554 -0.042387 5.373437 7 H 0.000553 -0.049737 -0.000042 0.001856 0.002275 0.397111 8 H 0.003387 -0.044495 -0.000062 -0.000042 -0.002380 0.387664 9 C -0.018448 -0.055878 0.000187 0.000459 0.000214 0.093257 10 C -0.055729 -0.052657 0.001080 -0.006375 0.000010 -0.055879 11 H 0.000187 0.001085 0.000000 -0.000011 -0.000016 -0.010561 12 H 0.000461 -0.006400 -0.000011 -0.000005 0.000399 -0.021033 13 H 0.000219 0.000010 -0.000016 0.000396 0.000004 0.000214 14 C 0.093424 -0.055730 -0.010518 -0.020955 0.000219 -0.018448 15 H -0.020955 -0.006375 -0.000560 0.000955 0.000396 0.000459 16 H -0.010518 0.001080 -0.000290 -0.000560 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000553 0.003387 -0.018448 -0.055729 0.000187 0.000461 2 C -0.049737 -0.044495 -0.055878 -0.052657 0.001085 -0.006400 3 H -0.000042 -0.000062 0.000187 0.001080 0.000000 -0.000011 4 H 0.001856 -0.000042 0.000459 -0.006375 -0.000011 -0.000005 5 H 0.002275 -0.002380 0.000214 0.000010 -0.000016 0.000399 6 C 0.397111 0.387664 0.093257 -0.055879 -0.010561 -0.021033 7 H 0.474370 -0.024071 -0.021032 -0.006400 -0.000564 0.000961 8 H -0.024071 0.471728 -0.010561 0.001085 -0.000293 -0.000564 9 C -0.021032 -0.010561 5.373435 0.438396 0.387664 0.397111 10 C -0.006400 0.001085 0.438396 5.303839 -0.044495 -0.049737 11 H -0.000564 -0.000293 0.387664 -0.044495 0.471727 -0.024071 12 H 0.000961 -0.000564 0.397111 -0.049737 -0.024071 0.474370 13 H 0.000399 -0.000016 -0.042387 0.407698 -0.002380 0.002275 14 C 0.000461 0.000187 -0.112883 0.438473 0.003387 0.000553 15 H -0.000005 -0.000011 0.000554 -0.049769 -0.000042 0.001856 16 H -0.000011 0.000000 0.003388 -0.044502 -0.000062 -0.000042 13 14 15 16 1 C 0.000219 0.093424 -0.020955 -0.010518 2 C 0.000010 -0.055730 -0.006375 0.001080 3 H -0.000016 -0.010518 -0.000560 -0.000290 4 H 0.000396 -0.020955 0.000955 -0.000560 5 H 0.000004 0.000219 0.000396 -0.000016 6 C 0.000214 -0.018448 0.000459 0.000187 7 H 0.000399 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042387 -0.112883 0.000554 0.003388 10 C 0.407698 0.438473 -0.049769 -0.044502 11 H -0.002380 0.003387 -0.000042 -0.000062 12 H 0.002275 0.000553 0.001856 -0.000042 13 H 0.468734 -0.042373 0.002276 -0.002382 14 C -0.042373 5.372771 0.397082 0.387654 15 H 0.002276 0.397082 0.474421 -0.024080 16 H -0.002382 0.387654 -0.024080 0.471778 Mulliken atomic charges: 1 1 C -0.433305 2 C -0.225039 3 H 0.218376 4 H 0.223797 5 H 0.207329 6 C -0.433478 7 H 0.223874 8 H 0.218445 9 C -0.433477 10 C -0.225039 11 H 0.218445 12 H 0.223875 13 H 0.207329 14 C -0.433306 15 H 0.223797 16 H 0.218376 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008868 2 C -0.017710 6 C 0.008841 9 C 0.008843 10 C -0.017710 14 C 0.008868 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980558 2 C -0.373592 3 H 0.531953 4 H 0.401582 5 H 0.467503 6 C -0.980213 7 H 0.401409 8 H 0.531917 9 C -0.980210 10 C -0.373594 11 H 0.531920 12 H 0.401407 13 H 0.467503 14 C -0.980559 15 H 0.401581 16 H 0.531953 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.047024 2 C 0.093911 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.046887 7 H 0.000000 8 H 0.000000 9 C -0.046883 10 C 0.093909 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.047025 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3703 YY= -35.6436 ZZ= -36.8762 XY= 0.0005 XZ= -2.0241 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4069 YY= 3.3197 ZZ= 2.0872 XY= 0.0005 XZ= -2.0241 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0091 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0073 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0014 YYZ= 0.0000 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6399 YYYY= -308.1928 ZZZZ= -86.4933 XXXY= 0.0036 XXXZ= -13.2342 YYYX= 0.0012 YYYZ= 0.0007 ZZZX= -2.6503 ZZZY= 0.0002 XXYY= -111.4663 XXZZ= -73.4612 YYZZ= -68.8185 XXYZ= 0.0003 YYXZ= -4.0237 ZZXY= 0.0001 N-N= 2.317660566032D+02 E-N=-1.001874197204D+03 KE= 2.312281326556D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.860 0.000 69.184 -7.397 0.000 45.874 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016792 -0.000084038 -0.000042271 2 6 0.000052737 0.000237489 -0.000082907 3 1 -0.000025862 0.000040619 -0.000010972 4 1 -0.000060696 0.000023002 0.000025836 5 1 -0.000009624 -0.000017051 0.000004449 6 6 -0.000025482 -0.000173149 0.000067839 7 1 0.000013569 0.000000282 0.000036055 8 1 0.000005649 -0.000028301 -0.000011579 9 6 0.000025854 -0.000170366 -0.000067255 10 6 -0.000052107 0.000236777 0.000082194 11 1 -0.000005364 -0.000028499 0.000011894 12 1 -0.000013935 0.000000013 -0.000036246 13 1 0.000009488 -0.000017083 -0.000004435 14 6 -0.000017522 -0.000083315 0.000042383 15 1 0.000060930 0.000023134 -0.000026093 16 1 0.000025570 0.000040487 0.000011108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237489 RMS 0.000070655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000197 1.202673 0.259765 2 6 0 1.412438 0.006636 -0.277680 3 1 0 1.301532 2.126523 -0.201212 4 1 0 0.813323 1.275770 1.314483 5 1 0 1.804340 0.002415 -1.279626 6 6 0 0.953997 -1.209519 0.253685 7 1 0 0.832765 -1.280020 1.320328 8 1 0 1.300523 -2.124672 -0.195876 9 6 0 -0.954135 -1.209417 -0.253685 10 6 0 -1.412438 0.006791 0.277682 11 1 0 -1.300766 -2.124532 0.195872 12 1 0 -0.832906 -1.279927 -1.320328 13 1 0 -1.804338 0.002616 1.279629 14 6 0 -1.000059 1.202779 -0.259767 15 1 0 -0.813179 1.275849 -1.314486 16 1 0 -1.301288 2.126666 0.201204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374516 0.000000 3 H 1.075547 2.124163 0.000000 4 H 1.073637 2.122411 1.805397 0.000000 5 H 2.111158 1.075872 2.434672 3.054988 0.000000 6 C 2.412642 1.404119 3.384802 2.705872 2.131411 7 H 2.704920 2.131932 3.760234 2.555871 3.057509 8 H 3.371799 2.135811 4.251198 3.752541 2.439846 9 C 3.146621 2.660832 4.027317 3.429172 3.182810 10 C 2.692817 2.878949 3.476814 2.763924 3.573918 11 H 4.045839 3.482471 5.000110 4.157250 4.042609 12 H 3.467025 2.789969 4.172786 4.022920 2.932768 13 H 3.216470 3.573916 4.043550 2.911063 4.424065 14 C 2.066625 2.692809 2.480736 2.402487 3.216464 15 H 2.402489 2.763918 2.536736 3.091438 2.911058 16 H 2.480731 3.476804 2.633745 2.536729 4.043541 6 7 8 9 10 6 C 0.000000 7 H 1.075823 0.000000 8 H 1.076890 1.797529 0.000000 9 C 1.974435 2.382334 2.434034 0.000000 10 C 2.660826 2.789969 3.482463 1.404120 0.000000 11 H 2.434040 2.555300 2.630622 1.076889 2.135814 12 H 2.382330 3.122102 2.555290 1.075823 2.131932 13 H 3.182805 2.932767 4.042603 2.131413 1.075872 14 C 3.146609 3.467021 4.045824 2.412641 1.374516 15 H 3.429158 4.022915 4.157231 2.705867 2.122409 16 H 4.027306 4.172784 5.000097 3.384803 2.124165 11 12 13 14 15 11 H 0.000000 12 H 1.797530 0.000000 13 H 2.439851 3.057510 0.000000 14 C 3.371800 2.704913 2.111160 0.000000 15 H 3.752535 2.555859 3.054988 1.073637 0.000000 16 H 4.251202 3.760228 2.434676 1.075547 1.805396 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): 4.5911992 4.0327337 2.4714152 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7653383316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.620562593 A.U. after 10 cycles Convg = 0.7807D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.89D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.77D-05 1.95D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.69D-07 8.96D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 6.29D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-12 4.03D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012569753 -0.001314896 0.002150167 2 6 0.000111861 0.003791012 -0.000433623 3 1 0.000033907 -0.000049117 -0.000021386 4 1 -0.000553835 -0.000136654 -0.000471076 5 1 0.000039483 0.000116394 0.000019084 6 6 -0.012707044 -0.002506773 -0.001480000 7 1 0.000412904 -0.000066748 -0.000216530 8 1 0.000001690 0.000165635 0.000154653 9 6 0.012707168 -0.002505397 0.001480540 10 6 -0.000110921 0.003790332 0.000432933 11 1 -0.000001360 0.000165456 -0.000154349 12 1 -0.000413281 -0.000066968 0.000216362 13 1 -0.000039593 0.000116371 -0.000019055 14 6 -0.012570593 -0.001312804 -0.002150068 15 1 0.000554033 -0.000136579 0.000470825 16 1 -0.000034173 -0.000049263 0.000021522 ------------------------------------------------------------------- Cartesian Forces: Max 0.012707168 RMS 0.003817231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022923 1.199977 0.263100 2 6 0 1.412454 0.013304 -0.278165 3 1 0 1.303438 2.127610 -0.202312 4 1 0 0.801352 1.273187 1.310254 5 1 0 1.805869 0.005089 -1.279442 6 6 0 0.931106 -1.213523 0.250374 7 1 0 0.841010 -1.282082 1.321459 8 1 0 1.301141 -2.123435 -0.193243 9 6 0 -0.931244 -1.213422 -0.250373 10 6 0 -1.412453 0.013460 0.278166 11 1 0 -1.301379 -2.123292 0.193244 12 1 0 -0.841156 -1.281990 -1.321459 13 1 0 -1.805868 0.005290 1.279444 14 6 0 -1.022787 1.200087 -0.263102 15 1 0 -0.801207 1.273268 -1.310256 16 1 0 -1.303197 2.127754 0.202306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361210 0.000000 3 H 1.075082 2.118473 0.000000 4 H 1.072839 2.117504 1.808309 0.000000 5 H 2.102427 1.075825 2.432642 3.053466 0.000000 6 C 2.415279 1.419913 3.392157 2.706272 2.142559 7 H 2.704409 2.136204 3.763206 2.555601 3.058177 8 H 3.366113 2.141321 4.251055 3.747977 2.442374 9 C 3.147525 2.645477 4.019777 3.408910 3.167892 10 C 2.709078 2.879167 3.475133 2.748281 3.575445 11 H 4.056030 3.485995 5.001171 4.147923 4.043983 12 H 3.485079 2.800893 4.180567 4.019038 2.943650 13 H 3.234546 3.575444 4.045692 2.899329 4.426346 14 C 2.112302 2.709073 2.505058 2.410036 3.234542 15 H 2.410036 2.748275 2.527246 3.071688 2.899323 16 H 2.505055 3.475127 2.637852 2.527243 4.045686 6 7 8 9 10 6 C 0.000000 7 H 1.077052 0.000000 8 H 1.077804 1.792741 0.000000 9 C 1.928496 2.369864 2.411417 0.000000 10 C 2.645473 2.800889 3.485991 1.419913 0.000000 11 H 2.411418 2.563267 2.631061 1.077804 2.141322 12 H 2.369864 3.132841 2.563266 1.077052 2.136204 13 H 3.167888 2.943646 4.043980 2.142560 1.075825 14 C 3.147518 3.485073 4.056022 2.415277 1.361210 15 H 3.408901 4.019031 4.147912 2.706268 2.117504 16 H 4.019770 4.180563 5.001164 3.392156 2.118473 11 12 13 14 15 11 H 0.000000 12 H 1.792741 0.000000 13 H 2.442376 3.058178 0.000000 14 C 3.366112 2.704406 2.102428 0.000000 15 H 3.747974 2.555595 3.053466 1.072839 0.000000 16 H 4.251056 3.763202 2.432644 1.075082 1.808309 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): 4.5883973 4.0304251 2.4695041 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7431026109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623994974 A.U. after 10 cycles Convg = 0.7468D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.87D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.59D-05 1.78D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.47D-07 7.61D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.21D-09 5.56D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.45D-12 3.99D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022729536 -0.001859906 0.003960718 2 6 0.000018540 0.005650597 -0.000705858 3 1 0.000345268 -0.000023238 0.000006021 4 1 -0.000834826 -0.000258208 -0.000687998 5 1 0.000162963 0.000216332 0.000034890 6 6 -0.022947254 -0.003844487 -0.003356933 7 1 0.000532999 -0.000136283 -0.000229184 8 1 -0.000085265 0.000254598 0.000248457 9 6 0.022947304 -0.003846637 0.003356892 10 6 -0.000017898 0.005650824 0.000705664 11 1 0.000085346 0.000254608 -0.000248373 12 1 -0.000533039 -0.000136251 0.000229307 13 1 -0.000162952 0.000216367 -0.000034907 14 6 -0.022730143 -0.001856931 -0.003960799 15 1 0.000834744 -0.000258220 0.000688075 16 1 -0.000345324 -0.000023164 -0.000005973 ------------------------------------------------------------------- Cartesian Forces: Max 0.022947304 RMS 0.006839746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62858 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045860 1.198055 0.266793 2 6 0 1.412394 0.018888 -0.278858 3 1 0 1.309257 2.128449 -0.202199 4 1 0 0.791051 1.270577 1.305648 5 1 0 1.808354 0.007264 -1.279044 6 6 0 0.908019 -1.217207 0.246710 7 1 0 0.846284 -1.283765 1.321152 8 1 0 1.300016 -2.121895 -0.190923 9 6 0 -0.908157 -1.217108 -0.246709 10 6 0 -1.412392 0.019044 0.278859 11 1 0 -1.300253 -2.121753 0.190925 12 1 0 -0.846430 -1.283673 -1.321151 13 1 0 -1.808353 0.007465 1.279046 14 6 0 -1.045725 1.198167 -0.266794 15 1 0 -0.790907 1.270658 -1.305649 16 1 0 -1.309016 2.128594 0.202194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350006 0.000000 3 H 1.074693 2.113472 0.000000 4 H 1.072104 2.112688 1.810548 0.000000 5 H 2.094992 1.075775 2.430663 3.051475 0.000000 6 C 2.419275 1.434764 3.399401 2.706308 2.153569 7 H 2.703874 2.139490 3.765388 2.554986 3.058325 8 H 3.360977 2.145533 4.250369 3.742678 2.444531 9 C 3.148790 2.629387 4.013933 3.389055 3.153447 10 C 2.726393 2.879317 3.476835 2.734190 3.577766 11 H 4.065849 3.487333 5.002830 4.138123 4.044374 12 H 3.501613 2.808082 4.188271 4.013179 2.952315 13 H 3.254027 3.577765 4.051191 2.890166 4.429942 14 C 2.158574 2.726388 2.532891 2.419000 3.254023 15 H 2.419000 2.734185 2.522717 3.053107 2.890161 16 H 2.532888 3.476830 2.649319 2.522714 4.051185 6 7 8 9 10 6 C 0.000000 7 H 1.078270 0.000000 8 H 1.078724 1.787374 0.000000 9 C 1.882009 2.353867 2.387002 0.000000 10 C 2.629383 2.808078 3.487330 1.434763 0.000000 11 H 2.387002 2.566565 2.628157 1.078724 2.145534 12 H 2.353868 3.137999 2.566565 1.078270 2.139490 13 H 3.153445 2.952311 4.044371 2.153569 1.075775 14 C 3.148783 3.501608 4.065842 2.419273 1.350006 15 H 3.389047 4.013172 4.138114 2.706304 2.112687 16 H 4.013927 4.188266 5.002824 3.399400 2.113472 11 12 13 14 15 11 H 0.000000 12 H 1.787374 0.000000 13 H 2.444533 3.058325 0.000000 14 C 3.360976 2.703871 2.094993 0.000000 15 H 3.742675 2.554981 3.051475 1.072104 0.000000 16 H 4.250370 3.765386 2.430665 1.074693 1.810548 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): 4.5850030 4.0263806 2.4666024 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7202897224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628995383 A.U. after 11 cycles Convg = 0.3462D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.76D-03 1.85D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.35D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.17D-07 6.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.07D-09 4.57D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.77D-12 3.89D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029266997 -0.001580056 0.005339180 2 6 -0.000093268 0.006016871 -0.001175333 3 1 0.000880239 0.000033142 0.000125369 4 1 -0.000923974 -0.000292232 -0.000778605 5 1 0.000314915 0.000204146 0.000058695 6 6 -0.029398725 -0.004503450 -0.004782257 7 1 0.000355633 -0.000152002 -0.000301831 8 1 -0.000286792 0.000273082 0.000260803 9 6 0.029398616 -0.004506464 0.004782327 10 6 0.000093897 0.006017075 0.001175164 11 1 0.000286881 0.000273101 -0.000260765 12 1 -0.000355644 -0.000151981 0.000301870 13 1 -0.000314898 0.000204196 -0.000058711 14 6 -0.029267528 -0.001576419 -0.005339189 15 1 0.000923902 -0.000292265 0.000778616 16 1 -0.000880250 0.000033254 -0.000125331 ------------------------------------------------------------------- Cartesian Forces: Max 0.029398725 RMS 0.008745375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94282 # 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 1.068987 1.196897 0.270839 2 6 0 1.412244 0.023360 -0.279804 3 1 0 1.319654 2.129266 -0.200590 4 1 0 0.782570 1.268276 1.300912 5 1 0 1.811812 0.008661 -1.278462 6 6 0 0.884949 -1.220534 0.242725 7 1 0 0.848309 -1.285097 1.319601 8 1 0 1.296764 -2.120337 -0.189041 9 6 0 -0.885087 -1.220437 -0.242724 10 6 0 -1.412242 0.023516 0.279805 11 1 0 -1.297001 -2.120195 0.189043 12 1 0 -0.848455 -1.285005 -1.319600 13 1 0 -1.811811 0.008863 1.278463 14 6 0 -1.068851 1.197012 -0.270841 15 1 0 -0.782426 1.268357 -1.300914 16 1 0 -1.319413 2.129412 0.200586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340978 0.000000 3 H 1.074427 2.109428 0.000000 4 H 1.071532 2.108310 1.812256 0.000000 5 H 2.089026 1.075727 2.429196 3.049450 0.000000 6 C 2.424588 1.448568 3.406854 2.706366 2.164256 7 H 2.703496 2.142004 3.767098 2.554288 3.058117 8 H 3.356697 2.148724 4.249681 3.737253 2.446374 9 C 3.150500 2.612688 4.010382 3.370102 3.139538 10 C 2.744704 2.879390 3.482559 2.722001 3.580914 11 H 4.075253 3.486353 5.005658 4.128269 4.043552 12 H 3.516520 2.811362 4.196442 4.005817 2.958426 13 H 3.275015 3.580913 4.060761 2.883997 4.434920 14 C 2.205395 2.744699 2.564954 2.429660 3.275012 15 H 2.429660 2.721996 2.524008 3.036233 2.883992 16 H 2.564951 3.482554 2.669385 2.524005 4.060756 6 7 8 9 10 6 C 0.000000 7 H 1.079431 0.000000 8 H 1.079657 1.781779 0.000000 9 C 1.835399 2.334460 2.360757 0.000000 10 C 2.612685 2.811359 3.486350 1.448568 0.000000 11 H 2.360757 2.564742 2.621175 1.079657 2.148724 12 H 2.334460 3.137577 2.564743 1.079431 2.142003 13 H 3.139535 2.958423 4.043550 2.164257 1.075727 14 C 3.150494 3.516515 4.075246 2.424587 1.340978 15 H 3.370094 4.005811 4.128261 2.706362 2.108309 16 H 4.010377 4.196437 5.005652 3.406853 2.109429 11 12 13 14 15 11 H 0.000000 12 H 1.781779 0.000000 13 H 2.446376 3.058117 0.000000 14 C 3.356696 2.703494 2.089027 0.000000 15 H 3.737250 2.554284 3.049450 1.071532 0.000000 16 H 4.249682 3.767095 2.429198 1.074427 1.812256 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): 4.5807806 4.0201892 2.4625767 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6871214361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.634865296 A.U. after 11 cycles Convg = 0.3002D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.13D-02 9.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.60D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.09D-05 1.31D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.88D-07 7.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.53D-10 4.13D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.10D-12 4.07D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032444436 -0.000848526 0.006271078 2 6 -0.000271814 0.005137316 -0.001600635 3 1 0.001564919 0.000067856 0.000310577 4 1 -0.000773657 -0.000258140 -0.000796654 5 1 0.000462872 0.000112811 0.000087173 6 6 -0.032035597 -0.004347472 -0.005699384 7 1 0.000001181 -0.000126782 -0.000401279 8 1 -0.000571921 0.000262477 0.000217842 9 6 0.032035455 -0.004350829 0.005699465 10 6 0.000272325 0.005137458 0.001600487 11 1 0.000571996 0.000262455 -0.000217816 12 1 -0.000001178 -0.000126796 0.000401305 13 1 -0.000462863 0.000112876 -0.000087186 14 6 -0.032444829 -0.000844572 -0.006271089 15 1 0.000773591 -0.000258165 0.000796662 16 1 -0.001564915 0.000068033 -0.000310547 ------------------------------------------------------------------- Cartesian Forces: Max 0.032444829 RMS 0.009583198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25704 # 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 1.092361 1.196395 0.275223 2 6 0 1.411969 0.026705 -0.280971 3 1 0 1.335548 2.130009 -0.197295 4 1 0 0.776488 1.266557 1.296278 5 1 0 1.816252 0.009035 -1.277646 6 6 0 0.862230 -1.223370 0.238486 7 1 0 0.847022 -1.286020 1.317022 8 1 0 1.291154 -2.118893 -0.187685 9 6 0 -0.862368 -1.223276 -0.238485 10 6 0 -1.411966 0.026861 0.280972 11 1 0 -1.291391 -2.118751 0.187687 12 1 0 -0.847168 -1.285928 -1.317021 13 1 0 -1.816251 0.009237 1.277647 14 6 0 -1.092225 1.196514 -0.275224 15 1 0 -0.776345 1.266637 -1.296280 16 1 0 -1.335307 2.130156 0.197290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334045 0.000000 3 H 1.074266 2.106354 0.000000 4 H 1.071099 2.104467 1.813521 0.000000 5 H 2.084525 1.075694 2.428326 3.047549 0.000000 6 C 2.430962 1.461074 3.414540 2.706661 2.174313 7 H 2.703317 2.143827 3.768430 2.553635 3.057593 8 H 3.353348 2.151021 4.249145 3.732064 2.447819 9 C 3.152724 2.595547 4.009620 3.352703 3.126252 10 C 2.763964 2.879303 3.492965 2.712383 3.584829 11 H 4.084132 3.482926 5.010088 4.118909 4.041302 12 H 3.529722 2.810712 4.205551 3.997595 2.961804 13 H 3.297608 3.584829 4.075164 2.881579 4.441238 14 C 2.252867 2.763960 2.602224 2.442666 3.297605 15 H 2.442666 2.712379 2.532444 3.022027 2.881574 16 H 2.602221 3.492959 2.699845 2.532441 4.075159 6 7 8 9 10 6 C 0.000000 7 H 1.080461 0.000000 8 H 1.080537 1.776253 0.000000 9 C 1.789340 2.312045 2.332889 0.000000 10 C 2.595544 2.810709 3.482924 1.461074 0.000000 11 H 2.332889 2.557665 2.609683 1.080537 2.151021 12 H 2.312046 3.131846 2.557666 1.080461 2.143826 13 H 3.126249 2.961801 4.041300 2.174313 1.075694 14 C 3.152718 3.529717 4.084126 2.430960 1.334045 15 H 3.352696 3.997590 4.118901 2.706657 2.104467 16 H 4.009614 4.205546 5.010083 3.414539 2.106355 11 12 13 14 15 11 H 0.000000 12 H 1.776253 0.000000 13 H 2.447821 3.057593 0.000000 14 C 3.353347 2.703314 2.084525 0.000000 15 H 3.732061 2.553631 3.047549 1.071099 0.000000 16 H 4.249145 3.768428 2.428327 1.074266 1.813521 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): 4.5761851 4.0111256 2.4573454 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6412337359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.641017747 A.U. after 11 cycles Convg = 0.2392D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.89D-02 8.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.42D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.85D-05 1.08D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.65D-07 6.60D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.96D-10 4.46D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.21D-12 3.86D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033103478 -0.000151938 0.006698690 2 6 -0.000477179 0.003716107 -0.001859996 3 1 0.002276163 0.000072035 0.000510931 4 1 -0.000469848 -0.000166088 -0.000741453 5 1 0.000580948 -0.000025127 0.000119681 6 6 -0.031419582 -0.003592445 -0.006021987 7 1 -0.000372696 -0.000077332 -0.000467435 8 1 -0.000842123 0.000224304 0.000149277 9 6 0.031419479 -0.003595772 0.006022070 10 6 0.000477529 0.003716196 0.001859864 11 1 0.000842184 0.000224245 -0.000149259 12 1 0.000372709 -0.000077385 0.000467456 13 1 -0.000580954 -0.000025051 -0.000119694 14 6 -0.033103748 -0.000147954 -0.006698700 15 1 0.000469797 -0.000166088 0.000741458 16 1 -0.002276156 0.000072294 -0.000510903 ------------------------------------------------------------------- Cartesian Forces: Max 0.033103748 RMS 0.009579391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57124 # 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 1.116133 1.196355 0.279893 2 6 0 1.411560 0.029009 -0.282299 3 1 0 1.357688 2.130512 -0.192226 4 1 0 0.773260 1.265690 1.291937 5 1 0 1.821655 0.008191 -1.276524 6 6 0 0.840346 -1.225600 0.234143 7 1 0 0.842797 -1.286459 1.313749 8 1 0 1.283382 -2.117648 -0.186827 9 6 0 -0.840484 -1.225508 -0.234142 10 6 0 -1.411557 0.029165 0.282300 11 1 0 -1.283618 -2.117506 0.186830 12 1 0 -0.842943 -1.286367 -1.313748 13 1 0 -1.821654 0.008394 1.276525 14 6 0 -1.115998 1.196477 -0.279895 15 1 0 -0.773118 1.265770 -1.291939 16 1 0 -1.357447 2.130662 0.192222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328923 0.000000 3 H 1.074195 2.104123 0.000000 4 H 1.070795 2.101196 1.814446 0.000000 5 H 2.081329 1.075683 2.428007 3.045887 0.000000 6 C 2.438036 1.472088 3.422415 2.707389 2.183420 7 H 2.703319 2.145067 3.769451 2.553189 3.056762 8 H 3.350883 2.152598 4.248813 3.727458 2.448747 9 C 3.155631 2.578339 4.012055 3.337538 3.113769 10 C 2.784162 2.879021 3.508497 2.705881 3.589433 11 H 4.092572 3.477297 5.016556 4.110721 4.037662 12 H 3.541409 2.806578 4.216117 3.989323 2.962659 13 H 3.321915 3.589433 4.094976 2.883507 4.448793 14 C 2.301254 2.784158 2.645605 2.458606 3.321912 15 H 2.458606 2.705877 2.549015 3.011262 2.883503 16 H 2.645602 3.508492 2.742217 2.549012 4.094971 6 7 8 9 10 6 C 0.000000 7 H 1.081322 0.000000 8 H 1.081317 1.771079 0.000000 9 C 1.744843 2.287600 2.304117 0.000000 10 C 2.578337 2.806575 3.477295 1.472088 0.000000 11 H 2.304117 2.546022 2.594053 1.081317 2.152598 12 H 2.287601 3.121771 2.546023 1.081322 2.145067 13 H 3.113767 2.962655 4.037660 2.183421 1.075683 14 C 3.155625 3.541404 4.092567 2.438035 1.328923 15 H 3.337531 3.989318 4.110715 2.707386 2.101196 16 H 4.012050 4.216113 5.016552 3.422414 2.104123 11 12 13 14 15 11 H 0.000000 12 H 1.771079 0.000000 13 H 2.448749 3.056762 0.000000 14 C 3.350882 2.703317 2.081330 0.000000 15 H 3.727456 2.553185 3.045887 1.070795 0.000000 16 H 4.248813 3.769449 2.428008 1.074195 1.814446 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): 4.5718703 3.9980066 2.4507166 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5778479730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.647023728 A.U. after 11 cycles Convg = 0.1848D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.69D-02 7.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.26D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.68D-05 9.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.48D-07 5.73D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.03D-10 4.52D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.24D-12 3.63D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032114816 0.000252980 0.006660842 2 6 -0.000615038 0.002290448 -0.001915002 3 1 0.002899711 0.000032758 0.000684207 4 1 -0.000105015 -0.000040390 -0.000639865 5 1 0.000657116 -0.000173448 0.000154086 6 6 -0.028276310 -0.002521904 -0.005719685 7 1 -0.000643874 -0.000015312 -0.000473101 8 1 -0.001006822 0.000174288 0.000087320 9 6 0.028276288 -0.002524910 0.005719769 10 6 0.000615238 0.002290498 0.001914877 11 1 0.001006867 0.000174199 -0.000087305 12 1 0.000643897 -0.000015391 0.000473114 13 1 -0.000657140 -0.000173366 -0.000154093 14 6 -0.032115010 0.000256813 -0.006660844 15 1 0.000104987 -0.000040358 0.000639859 16 1 -0.002899712 0.000033094 -0.000684179 ------------------------------------------------------------------- Cartesian Forces: Max 0.032115010 RMS 0.008979603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88542 # 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 1.140561 1.196549 0.284793 2 6 0 1.411080 0.030412 -0.283716 3 1 0 1.386662 2.130488 -0.185400 4 1 0 0.773248 1.265915 1.288023 5 1 0 1.828002 0.006002 -1.275026 6 6 0 0.819946 -1.227131 0.229933 7 1 0 0.836396 -1.286310 1.310195 8 1 0 1.274084 -2.116609 -0.186306 9 6 0 -0.820085 -1.227041 -0.229932 10 6 0 -1.411077 0.030568 0.283716 11 1 0 -1.274320 -2.116469 0.186308 12 1 0 -0.836541 -1.286219 -1.310194 13 1 0 -1.828001 0.006206 1.275026 14 6 0 -1.140426 1.196673 -0.284795 15 1 0 -0.773106 1.265995 -1.288025 16 1 0 -1.386421 2.130641 0.185396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325239 0.000000 3 H 1.074192 2.102518 0.000000 4 H 1.070608 2.098490 1.815141 0.000000 5 H 2.079185 1.075693 2.428066 3.044521 0.000000 6 C 2.445409 1.481448 3.430345 2.708692 2.191277 7 H 2.703433 2.145826 3.770159 2.553102 3.055604 8 H 3.349146 2.153591 4.248588 3.723701 2.449002 9 C 3.159567 2.561674 4.018048 3.325316 3.102415 10 C 2.805418 2.878637 3.529458 2.702960 3.594706 11 H 4.100907 3.470071 5.025498 4.104489 4.032962 12 H 3.552049 2.799817 4.228673 3.981902 2.961564 13 H 3.348110 3.594706 4.120616 2.890248 4.457480 14 C 2.351029 2.805414 2.695935 2.478044 3.348107 15 H 2.478044 2.702956 2.574437 3.004536 2.890245 16 H 2.695932 3.529453 2.797763 2.574434 4.120612 6 7 8 9 10 6 C 0.000000 7 H 1.082006 0.000000 8 H 1.081974 1.766489 0.000000 9 C 1.703285 2.262616 2.275693 0.000000 10 C 2.561672 2.799814 3.470069 1.481448 0.000000 11 H 2.275693 2.531286 2.575501 1.081974 2.153592 12 H 2.262617 3.108884 2.531287 1.082006 2.145826 13 H 3.102413 2.961561 4.032961 2.191277 1.075693 14 C 3.159562 3.552045 4.100902 2.445407 1.325239 15 H 3.325311 3.981897 4.104483 2.708689 2.098490 16 H 4.018043 4.228669 5.025493 3.430344 2.102518 11 12 13 14 15 11 H 0.000000 12 H 1.766489 0.000000 13 H 2.449003 3.055605 0.000000 14 C 3.349145 2.703431 2.079186 0.000000 15 H 3.723699 2.553099 3.044521 1.070608 0.000000 16 H 4.248589 3.770157 2.428067 1.074192 1.815141 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): 4.5685516 3.9790825 2.4423067 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4854687191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.652595269 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.52D-02 7.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.11D-03 1.82D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.65D-05 9.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.40D-07 4.82D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.10D-10 4.27D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.23D-12 3.63D-07. Inverted reduced A of dimension 226 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030149258 0.000329656 0.006250681 2 6 -0.000569556 0.001135197 -0.001785496 3 1 0.003351412 -0.000054102 0.000803222 4 1 0.000251636 0.000091954 -0.000518235 5 1 0.000689545 -0.000302474 0.000184852 6 6 -0.023359889 -0.001382197 -0.004852486 7 1 -0.000754042 0.000051946 -0.000416678 8 1 -0.001016407 0.000129280 0.000054170 9 6 0.023359956 -0.001384687 0.004852566 10 6 0.000569639 0.001135233 0.001785386 11 1 0.001016441 0.000129186 -0.000054160 12 1 0.000754072 0.000051856 0.000416688 13 1 -0.000689582 -0.000302390 -0.000184860 14 6 -0.030149414 0.000333239 -0.006250683 15 1 -0.000251644 0.000092019 0.000518232 16 1 -0.003351425 -0.000053715 -0.000803199 ------------------------------------------------------------------- Cartesian Forces: Max 0.030149414 RMS 0.008007107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19955 # 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 1.165953 1.196756 0.289858 2 6 0 1.410701 0.031069 -0.285143 3 1 0 1.422807 2.129545 -0.176954 4 1 0 0.776794 1.267416 1.284632 5 1 0 1.835272 0.002423 -1.273112 6 6 0 0.801867 -1.227892 0.226174 7 1 0 0.828868 -1.285422 1.306827 8 1 0 1.264302 -2.115708 -0.185827 9 6 0 -0.802005 -1.227804 -0.226173 10 6 0 -1.410698 0.031225 0.285143 11 1 0 -1.264538 -2.115568 0.185830 12 1 0 -0.829013 -1.285332 -1.306826 13 1 0 -1.835272 0.002628 1.273113 14 6 0 -1.165819 1.196883 -0.289859 15 1 0 -0.776652 1.267497 -1.284634 16 1 0 -1.422567 2.129703 0.176950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322631 0.000000 3 H 1.074236 2.101298 0.000000 4 H 1.070520 2.096327 1.815718 0.000000 5 H 2.077809 1.075716 2.428238 3.043458 0.000000 6 C 2.452658 1.488995 3.438090 2.710632 2.197603 7 H 2.703527 2.146170 3.770460 2.553466 3.054092 8 H 3.347890 2.154053 4.248220 3.720946 2.448402 9 C 3.165066 2.546431 4.027904 3.316815 3.092697 10 C 2.828006 2.878458 3.556014 2.704121 3.600738 11 H 4.109696 3.462192 5.037304 4.101096 4.027806 12 H 3.562310 2.791607 4.243665 3.976279 2.959369 13 H 3.376401 3.600737 4.152294 2.902191 4.467231 14 C 2.402755 2.828003 2.753832 2.501548 3.376398 15 H 2.501548 2.704118 2.609157 3.002386 2.902187 16 H 2.753829 3.556009 2.867299 2.609154 4.152290 6 7 8 9 10 6 C 0.000000 7 H 1.082520 0.000000 8 H 1.082501 1.762667 0.000000 9 C 1.666441 2.239008 2.249362 0.000000 10 C 2.546429 2.791604 3.462190 1.488995 0.000000 11 H 2.249362 2.515577 2.556005 1.082501 2.154054 12 H 2.239008 3.095117 2.515578 1.082520 2.146170 13 H 3.092695 2.959366 4.027805 2.197603 1.075716 14 C 3.165061 3.562306 4.109692 2.452657 1.322631 15 H 3.316810 3.976275 4.101091 2.710630 2.096326 16 H 4.027899 4.243661 5.037299 3.438089 2.101299 11 12 13 14 15 11 H 0.000000 12 H 1.762667 0.000000 13 H 2.448403 3.054092 0.000000 14 C 3.347889 2.703526 2.077810 0.000000 15 H 3.720945 2.553463 3.043458 1.070520 0.000000 16 H 4.248221 3.770459 2.428239 1.074236 1.815718 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): 4.5669150 3.9521136 2.4315275 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3432236624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657567881 A.U. after 11 cycles Convg = 0.1699D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.39D-02 6.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.99D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.66D-05 9.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-07 5.13D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.11D-10 4.09D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.30D-12 3.67D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027661842 0.000172175 0.005578550 2 6 -0.000244735 0.000335865 -0.001520910 3 1 0.003579047 -0.000180005 0.000855883 4 1 0.000558510 0.000206997 -0.000395072 5 1 0.000683000 -0.000392680 0.000204602 6 6 -0.017530921 -0.000360871 -0.003595069 7 1 -0.000708792 0.000118828 -0.000314569 8 1 -0.000875252 0.000098746 0.000057564 9 6 0.017531068 -0.000362739 0.003595142 10 6 0.000244744 0.000335923 0.001520814 11 1 0.000875278 0.000098664 -0.000057557 12 1 0.000708829 0.000118744 0.000314577 13 1 -0.000683047 -0.000392598 -0.000204609 14 6 -0.027661990 0.000175452 -0.005578552 15 1 -0.000558502 0.000207092 0.000395070 16 1 -0.003579078 -0.000179593 -0.000855863 ------------------------------------------------------------------- Cartesian Forces: Max 0.027661990 RMS 0.006877959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51357 # 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 1.192491 1.196792 0.294982 2 6 0 1.410748 0.031133 -0.286490 3 1 0 1.465803 2.127269 -0.167226 4 1 0 0.784214 1.270266 1.281853 5 1 0 1.843397 -0.002466 -1.270821 6 6 0 0.787013 -1.227856 0.223213 7 1 0 0.821388 -1.283619 1.304112 8 1 0 1.255324 -2.114830 -0.184999 9 6 0 -0.787151 -1.227770 -0.223212 10 6 0 -1.410745 0.031290 0.286490 11 1 0 -1.255559 -2.114692 0.185001 12 1 0 -0.821533 -1.283530 -1.304110 13 1 0 -1.843397 -0.002260 1.270821 14 6 0 -1.192357 1.196922 -0.294983 15 1 0 -0.784072 1.270348 -1.281854 16 1 0 -1.465563 2.127431 0.167223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320797 0.000000 3 H 1.074301 2.100247 0.000000 4 H 1.070515 2.094682 1.816273 0.000000 5 H 2.076929 1.075742 2.428223 3.042672 0.000000 6 C 2.459366 1.494623 3.445296 2.713179 2.202196 7 H 2.703424 2.146143 3.770180 2.554252 3.052234 8 H 3.346815 2.153977 4.247355 3.719203 2.446819 9 C 3.172698 2.533693 4.041686 3.312792 3.085229 10 C 2.852246 2.879085 3.587968 2.709917 3.607741 11 H 4.119584 3.454861 5.052139 4.101426 4.022989 12 H 3.572868 2.783338 4.261215 3.973348 2.957039 13 H 3.406847 3.607741 4.189711 2.919552 4.477990 14 C 2.456737 2.852243 2.819163 2.529550 3.406845 15 H 2.529550 2.709914 2.653044 3.005348 2.919549 16 H 2.819160 3.587964 2.950383 2.653041 4.189707 6 7 8 9 10 6 C 0.000000 7 H 1.082882 0.000000 8 H 1.082901 1.759734 0.000000 9 C 1.636242 2.218836 2.227114 0.000000 10 C 2.533692 2.783335 3.454859 1.494623 0.000000 11 H 2.227114 2.501360 2.537998 1.082901 2.153978 12 H 2.218837 3.082533 2.501361 1.082882 2.146143 13 H 3.085227 2.957037 4.022988 2.202196 1.075742 14 C 3.172694 3.572864 4.119580 2.459365 1.320797 15 H 3.312787 3.973345 4.101421 2.713177 2.094681 16 H 4.041681 4.261211 5.052135 3.445295 2.100247 11 12 13 14 15 11 H 0.000000 12 H 1.759734 0.000000 13 H 2.446820 3.052234 0.000000 14 C 3.346815 2.703422 2.076929 0.000000 15 H 3.719202 2.554249 3.042672 1.070515 0.000000 16 H 4.247355 3.770179 2.428224 1.074301 1.816273 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): 4.5675241 3.9149828 2.4177491 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1241720485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.661896236 A.U. after 11 cycles Convg = 0.1849D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.29D-02 5.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.89D-03 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.72D-05 9.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.45D-07 5.50D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.07D-10 3.83D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.08D-12 3.23D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024961120 -0.000081730 0.004755962 2 6 0.000380560 -0.000129701 -0.001182178 3 1 0.003565783 -0.000321451 0.000842553 4 1 0.000793735 0.000286684 -0.000281305 5 1 0.000647167 -0.000435827 0.000207169 6 6 -0.011832541 0.000419300 -0.002234352 7 1 -0.000564322 0.000178811 -0.000195684 8 1 -0.000641740 0.000082769 0.000090871 9 6 0.011832735 0.000418034 0.002234425 10 6 -0.000380592 -0.000129583 0.001182095 11 1 0.000641770 0.000082724 -0.000090871 12 1 0.000564362 0.000178745 0.000195685 13 1 -0.000647217 -0.000435751 -0.000207175 14 6 -0.024961272 -0.000078777 -0.004755971 15 1 -0.000793719 0.000286801 0.000281321 16 1 -0.003565831 -0.000321051 -0.000842544 ------------------------------------------------------------------- Cartesian Forces: Max 0.024961272 RMS 0.005803059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82749 # 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 1.220033 1.196537 0.299996 2 6 0 1.411657 0.030764 -0.287659 3 1 0 1.514135 2.123391 -0.156829 4 1 0 0.795607 1.274326 1.279766 5 1 0 1.852208 -0.008405 -1.268299 6 6 0 0.775932 -1.227069 0.221297 7 1 0 0.814915 -1.280777 1.302384 8 1 0 1.248237 -2.113880 -0.183429 9 6 0 -0.776069 -1.226983 -0.221296 10 6 0 -1.411654 0.030920 0.287660 11 1 0 -1.248472 -2.113742 0.183432 12 1 0 -0.815060 -1.280689 -1.302383 13 1 0 -1.852209 -0.008198 1.268300 14 6 0 -1.219899 1.196671 -0.299998 15 1 0 -0.795465 1.274410 -1.279768 16 1 0 -1.513896 2.123559 0.156826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319502 0.000000 3 H 1.074357 2.099216 0.000000 4 H 1.070579 2.093511 1.816866 0.000000 5 H 2.076315 1.075767 2.427800 3.042112 0.000000 6 C 2.465215 1.498441 3.451594 2.716196 2.205087 7 H 2.702960 2.145805 3.769161 2.555276 3.050135 8 H 3.345648 2.153385 4.245689 3.718300 2.444330 9 C 3.182707 2.524377 4.058842 3.313594 3.080421 10 C 2.878297 2.881333 3.624396 2.720724 3.615986 11 H 4.130988 3.449220 5.069623 4.105998 4.019227 12 H 3.584114 2.776300 4.280794 3.973644 2.955365 13 H 3.439138 3.615985 4.231659 2.942097 4.489660 14 C 2.512620 2.878294 2.890372 2.562021 3.439136 15 H 2.562021 2.720721 2.704813 3.013756 2.942094 16 H 2.890369 3.624392 3.044232 2.704810 4.231656 6 7 8 9 10 6 C 0.000000 7 H 1.083123 0.000000 8 H 1.083194 1.757689 0.000000 9 C 1.613876 2.203571 2.210392 0.000000 10 C 2.524375 2.776298 3.449219 1.498441 0.000000 11 H 2.210392 2.490673 2.523518 1.083194 2.153386 12 H 2.203572 3.072724 2.490674 1.083123 2.145805 13 H 3.080419 2.955363 4.019226 2.205087 1.075767 14 C 3.182703 3.584110 4.130984 2.465214 1.319502 15 H 3.313590 3.973641 4.105994 2.716194 2.093511 16 H 4.058838 4.280791 5.069619 3.451593 2.099216 11 12 13 14 15 11 H 0.000000 12 H 1.757689 0.000000 13 H 2.444331 3.050135 0.000000 14 C 3.345648 2.702958 2.076315 0.000000 15 H 3.718299 2.555274 3.042112 1.070579 0.000000 16 H 4.245689 3.769160 2.427801 1.074357 1.816866 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): 4.5706785 3.8669895 2.4006882 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8088593943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665635648 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.21D-02 5.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.81D-03 1.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.80D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.48D-07 5.68D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.99D-10 3.81D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.98D-12 2.91D-07. Inverted reduced A of dimension 225 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022271707 -0.000317176 0.003895610 2 6 0.001201483 -0.000348747 -0.000833186 3 1 0.003343641 -0.000442309 0.000773772 4 1 0.000948575 0.000322684 -0.000184170 5 1 0.000595221 -0.000436814 0.000191566 6 6 -0.007256114 0.000921296 -0.001075664 7 1 -0.000399747 0.000224769 -0.000091459 8 1 -0.000405142 0.000075018 0.000137320 9 6 0.007256346 0.000920533 0.001075720 10 6 -0.001201526 -0.000348551 0.000833120 11 1 0.000405160 0.000074984 -0.000137315 12 1 0.000399789 0.000224722 0.000091459 13 1 -0.000595272 -0.000436745 -0.000191572 14 6 -0.022271868 -0.000314546 -0.003895608 15 1 -0.000948547 0.000322817 0.000184174 16 1 -0.003343705 -0.000441936 -0.000773768 ------------------------------------------------------------------- Cartesian Forces: Max 0.022271868 RMS 0.004925388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14139 # 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 1.248175 1.195959 0.304711 2 6 0 1.413813 0.030103 -0.288578 3 1 0 1.565323 2.117964 -0.146519 4 1 0 0.810678 1.279235 1.278392 5 1 0 1.861476 -0.015028 -1.265760 6 6 0 0.768334 -1.225644 0.220425 7 1 0 0.809775 -1.276909 1.301701 8 1 0 1.243340 -2.112837 -0.180878 9 6 0 -0.768471 -1.225560 -0.220424 10 6 0 -1.413810 0.030260 0.288578 11 1 0 -1.243575 -2.112700 0.180881 12 1 0 -0.809918 -1.276821 -1.301700 13 1 0 -1.861477 -0.014820 1.265761 14 6 0 -1.248041 1.196096 -0.304712 15 1 0 -0.810535 1.279321 -1.278393 16 1 0 -1.565085 2.118137 0.146516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318577 0.000000 3 H 1.074376 2.098165 0.000000 4 H 1.070698 2.092724 1.817506 0.000000 5 H 2.075814 1.075790 2.426944 3.041710 0.000000 6 C 2.470124 1.500876 3.456813 2.719468 2.206649 7 H 2.702085 2.145258 3.767407 2.556251 3.047996 8 H 3.344241 2.152407 4.243174 3.717905 2.441283 9 C 3.194742 2.518670 4.078138 3.318758 3.078106 10 C 2.906076 2.885925 3.663749 2.736425 3.625675 11 H 4.143835 3.445825 5.088773 4.114573 4.016757 12 H 3.595962 2.771182 4.301253 3.977013 2.954617 13 H 3.472685 3.625674 4.276244 2.969032 4.502108 14 C 2.569531 2.906074 2.964774 2.598356 3.472683 15 H 2.598356 2.736422 2.762094 3.027455 2.969030 16 H 2.964771 3.663745 3.144094 2.762091 4.276241 6 7 8 9 10 6 C 0.000000 7 H 1.083284 0.000000 8 H 1.083414 1.756359 0.000000 9 C 1.598786 2.193254 2.199138 0.000000 10 C 2.518669 2.771181 3.445824 1.500876 0.000000 11 H 2.199138 2.484156 2.513089 1.083414 2.152407 12 H 2.193254 3.066122 2.484156 1.083284 2.145258 13 H 3.078105 2.954615 4.016756 2.206649 1.075790 14 C 3.194739 3.595959 4.143833 2.470123 1.318577 15 H 3.318755 3.977010 4.114569 2.719466 2.092724 16 H 4.078134 4.301250 5.088770 3.456812 2.098165 11 12 13 14 15 11 H 0.000000 12 H 1.756359 0.000000 13 H 2.441284 3.047996 0.000000 14 C 3.344241 2.702084 2.075814 0.000000 15 H 3.717904 2.556249 3.041710 1.070698 0.000000 16 H 4.243175 3.767407 2.426945 1.074376 1.817506 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): 4.5763371 3.8096782 2.3806976 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4001042782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.668886009 A.U. after 10 cycles Convg = 0.9552D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.16D-02 5.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.76D-03 1.77D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.90D-05 9.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.51D-07 5.70D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.94D-10 4.11D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.91D-12 2.69D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019741808 -0.000485210 0.003094948 2 6 0.002015271 -0.000434596 -0.000526072 3 1 0.002992067 -0.000511860 0.000668260 4 1 0.001027107 0.000320161 -0.000109087 5 1 0.000539004 -0.000411909 0.000163952 6 6 -0.004228018 0.001200289 -0.000274180 7 1 -0.000274414 0.000253233 -0.000019330 8 1 -0.000233604 0.000068570 0.000180092 9 6 0.004228259 0.001199857 0.000274225 10 6 -0.002015312 -0.000434316 0.000526017 11 1 0.000233616 0.000068549 -0.000180087 12 1 0.000274456 0.000253199 0.000019331 13 1 -0.000539053 -0.000411847 -0.000163957 14 6 -0.019741969 -0.000482889 -0.003094946 15 1 -0.001027078 0.000320300 0.000109093 16 1 -0.002992140 -0.000511529 -0.000668260 ------------------------------------------------------------------- Cartesian Forces: Max 0.019741969 RMS 0.004257462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45542 # 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 1.276551 1.195082 0.308995 2 6 0 1.417383 0.029240 -0.289220 3 1 0 1.617055 2.111302 -0.136914 4 1 0 0.828850 1.284566 1.277654 5 1 0 1.871009 -0.022055 -1.263373 6 6 0 0.763269 -1.223698 0.220406 7 1 0 0.805634 -1.272120 1.301894 8 1 0 1.240104 -2.111751 -0.177285 9 6 0 -0.763406 -1.223614 -0.220405 10 6 0 -1.417380 0.029397 0.289220 11 1 0 -1.240339 -2.111614 0.177288 12 1 0 -0.805777 -1.272033 -1.301893 13 1 0 -1.871012 -0.021845 1.263373 14 6 0 -1.276417 1.195223 -0.308996 15 1 0 -0.828706 1.284654 -1.277656 16 1 0 -1.616818 2.111482 0.136911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317909 0.000000 3 H 1.074354 2.097153 0.000000 4 H 1.070862 2.092202 1.818176 0.000000 5 H 2.075366 1.075817 2.425822 3.041410 0.000000 6 C 2.474228 1.502476 3.461048 2.722767 2.207405 7 H 2.700870 2.144625 3.765118 2.556906 3.046028 8 H 3.342595 2.151232 4.240035 3.717654 2.438126 9 C 3.208080 2.515992 4.098198 3.327225 3.077608 10 C 2.935383 2.893176 3.704553 2.756447 3.636852 11 H 4.157682 3.444469 5.108468 4.126304 4.015253 12 H 3.608005 2.767897 4.321371 3.982746 2.954507 13 H 3.506979 3.636852 4.321775 2.999361 4.515215 14 C 2.626700 2.935381 3.039900 2.637724 3.506977 15 H 2.637724 2.756444 2.822479 3.045834 2.999359 16 H 3.039898 3.704550 3.245445 2.822477 4.321772 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083591 1.755482 0.000000 9 C 1.589041 2.186695 2.191963 0.000000 10 C 2.515991 2.767895 3.444469 1.502476 0.000000 11 H 2.191963 2.481027 2.505658 1.083591 2.151232 12 H 2.186695 3.062083 2.481028 1.083400 2.144625 13 H 3.077607 2.954506 4.015252 2.207405 1.075817 14 C 3.208077 3.608002 4.157680 2.474227 1.317909 15 H 3.327222 3.982743 4.126301 2.722765 2.092202 16 H 4.098195 4.321368 5.108465 3.461047 2.097153 11 12 13 14 15 11 H 0.000000 12 H 1.755482 0.000000 13 H 2.438127 3.046028 0.000000 14 C 3.342595 2.700869 2.075366 0.000000 15 H 3.717653 2.556904 3.041410 1.070862 0.000000 16 H 4.240036 3.765118 2.425823 1.074354 1.818176 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): 4.5842830 3.7459093 2.3585549 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9202581435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.671735278 A.U. after 10 cycles Convg = 0.8821D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.12D-02 4.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.99D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.55D-07 5.62D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.93D-10 4.28D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.85D-12 2.48D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017435036 -0.000593149 0.002406361 2 6 0.002643504 -0.000472662 -0.000285221 3 1 0.002598685 -0.000526883 0.000548383 4 1 0.001044721 0.000293759 -0.000057119 5 1 0.000483681 -0.000378601 0.000133520 6 6 -0.002504664 0.001348303 0.000210685 7 1 -0.000203122 0.000267079 0.000023252 8 1 -0.000139579 0.000060862 0.000211853 9 6 0.002504903 0.001348060 -0.000210652 10 6 -0.002643545 -0.000472316 0.000285177 11 1 0.000139589 0.000060848 -0.000211848 12 1 0.000203164 0.000267054 -0.000023250 13 1 -0.000483726 -0.000378545 -0.000133525 14 6 -0.017435193 -0.000591109 -0.002406357 15 1 -0.001044694 0.000293897 0.000057125 16 1 -0.002598759 -0.000526598 -0.000548385 ------------------------------------------------------------------- Cartesian Forces: Max 0.017435193 RMS 0.003734088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76958 # 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 1.304959 1.193944 0.312794 2 6 0 1.422298 0.028197 -0.289602 3 1 0 1.667905 2.103766 -0.128366 4 1 0 0.849525 1.289997 1.277429 5 1 0 1.880666 -0.029385 -1.261219 6 6 0 0.759744 -1.221289 0.221041 7 1 0 0.801912 -1.266495 1.302769 8 1 0 1.237746 -2.110682 -0.172660 9 6 0 -0.759881 -1.221205 -0.221040 10 6 0 -1.422296 0.028355 0.289602 11 1 0 -1.237981 -2.110545 0.172663 12 1 0 -0.802054 -1.266408 -1.302768 13 1 0 -1.880670 -0.029174 1.261219 14 6 0 -1.304825 1.194088 -0.312796 15 1 0 -0.849381 1.290088 -1.277431 16 1 0 -1.667669 2.103952 0.128363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317427 0.000000 3 H 1.074304 2.096260 0.000000 4 H 1.071059 2.091840 1.818853 0.000000 5 H 2.074967 1.075851 2.424656 3.041176 0.000000 6 C 2.477706 1.503646 3.464511 2.725907 2.207758 7 H 2.699419 2.144004 3.762546 2.557060 3.044369 8 H 3.340769 2.150009 4.236576 3.717269 2.435181 9 C 3.222032 2.515475 4.118030 3.337923 3.078132 10 C 2.965983 2.902963 3.745847 2.780056 3.649375 11 H 4.172029 3.444560 5.127886 4.140275 4.014126 12 H 3.619789 2.765909 4.340275 3.990029 2.954478 13 H 3.541717 3.649375 4.367238 3.032233 4.528834 14 C 2.683717 2.965981 3.114266 2.679410 3.541715 15 H 2.679410 2.780054 2.884294 3.068158 3.032231 16 H 3.114264 3.745844 3.345439 2.884292 4.367235 6 7 8 9 10 6 C 0.000000 7 H 1.083493 0.000000 8 H 1.083747 1.754849 0.000000 9 C 1.582623 2.182485 2.187241 0.000000 10 C 2.515474 2.765907 3.444559 1.503646 0.000000 11 H 2.187241 2.480065 2.499694 1.083747 2.150010 12 H 2.182485 3.059661 2.480066 1.083493 2.144004 13 H 3.078131 2.954477 4.014125 2.207759 1.075851 14 C 3.222029 3.619787 4.172027 2.477706 1.317427 15 H 3.337921 3.990027 4.140272 2.725906 2.091839 16 H 4.118027 4.340273 5.127883 3.464510 2.096260 11 12 13 14 15 11 H 0.000000 12 H 1.754849 0.000000 13 H 2.435181 3.044370 0.000000 14 C 3.340769 2.699419 2.074967 0.000000 15 H 3.717268 2.557059 3.041176 1.071059 0.000000 16 H 4.236576 3.762545 2.424656 1.074304 1.818853 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): 4.5943466 3.6784203 2.3350700 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3966342040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674244265 A.U. after 10 cycles Convg = 0.8186D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.09D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.68D-03 1.72D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.05D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.58D-07 5.47D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.98D-10 4.35D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.93D-12 2.53D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015359522 -0.000662152 0.001838048 2 6 0.003012770 -0.000499283 -0.000109692 3 1 0.002221897 -0.000505982 0.000432339 4 1 0.001020827 0.000257955 -0.000024276 5 1 0.000428881 -0.000346613 0.000106214 6 6 -0.001599184 0.001429273 0.000498799 7 1 -0.000171683 0.000272474 0.000047406 8 1 -0.000098655 0.000053121 0.000234240 9 6 0.001599417 0.001429126 -0.000498771 10 6 -0.003012813 -0.000498903 0.000109657 11 1 0.000098662 0.000053111 -0.000234235 12 1 0.000171722 0.000272454 -0.000047405 13 1 -0.000428923 -0.000346565 -0.000106218 14 6 -0.015359672 -0.000660362 -0.001838045 15 1 -0.001020802 0.000258087 0.000024281 16 1 -0.002221967 -0.000505741 -0.000432342 ------------------------------------------------------------------- Cartesian Forces: Max 0.015359672 RMS 0.003297081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08383 # 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 1.333307 1.192566 0.316100 2 6 0 1.428350 0.026970 -0.289754 3 1 0 1.717236 2.095619 -0.121037 4 1 0 0.872227 1.295353 1.277596 5 1 0 1.890286 -0.037028 -1.259324 6 6 0 0.757062 -1.218437 0.222220 7 1 0 0.798108 -1.260041 1.304216 8 1 0 1.235684 -2.109657 -0.166968 9 6 0 -0.757198 -1.218354 -0.222219 10 6 0 -1.428348 0.027128 0.289754 11 1 0 -1.235919 -2.109521 0.166971 12 1 0 -0.798249 -1.259954 -1.304214 13 1 0 -1.890290 -0.036816 1.259324 14 6 0 -1.333173 1.192713 -0.316102 15 1 0 -0.872082 1.295447 -1.277597 16 1 0 -1.717001 2.095810 0.121034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317083 0.000000 3 H 1.074242 2.095527 0.000000 4 H 1.071276 2.091568 1.819517 0.000000 5 H 2.074629 1.075893 2.423598 3.040994 0.000000 6 C 2.480687 1.504588 3.467381 2.728777 2.207917 7 H 2.697793 2.143441 3.759866 2.556607 3.043082 8 H 3.338797 2.148807 4.233008 3.716580 2.432599 9 C 3.236130 2.516349 4.137086 3.350103 3.079008 10 C 2.997612 2.914885 3.787097 2.806576 3.662934 11 H 4.186518 3.445507 5.146579 4.155831 4.012817 12 H 3.630951 2.764606 4.357459 3.998228 2.953944 13 H 3.576679 3.662934 4.412134 3.067003 4.542724 14 C 2.740401 2.997610 3.187207 2.722902 3.576677 15 H 2.722902 2.806574 2.946604 3.093804 3.067001 16 H 3.187206 3.787095 3.442759 2.946603 4.412132 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083891 1.754339 0.000000 9 C 1.578135 2.179614 2.183816 0.000000 10 C 2.516349 2.764605 3.445506 1.504588 0.000000 11 H 2.183816 2.480364 2.494060 1.083891 2.148807 12 H 2.179614 3.058147 2.480365 1.083572 2.143441 13 H 3.079007 2.953943 4.012816 2.207917 1.075893 14 C 3.236128 3.630949 4.186517 2.480687 1.317083 15 H 3.350101 3.998226 4.155828 2.728776 2.091568 16 H 4.137084 4.357457 5.146577 3.467381 2.095527 11 12 13 14 15 11 H 0.000000 12 H 1.754339 0.000000 13 H 2.432599 3.043082 0.000000 14 C 3.338797 2.697793 2.074630 0.000000 15 H 3.716579 2.556606 3.040994 1.071276 0.000000 16 H 4.233008 3.759866 2.423598 1.074242 1.819517 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): 4.6064473 3.6092508 2.3108969 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8520149316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676456337 A.U. after 10 cycles Convg = 0.7647D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.06D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.65D-03 1.70D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.09D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.61D-07 5.29D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.10D-10 4.33D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.92D-12 2.54D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013503391 -0.000705003 0.001377801 2 6 0.003138388 -0.000520181 0.000013079 3 1 0.001887056 -0.000468559 0.000329555 4 1 0.000972532 0.000221749 -0.000004634 5 1 0.000372916 -0.000318144 0.000083412 6 6 -0.001125454 0.001467686 0.000687422 7 1 -0.000161954 0.000274377 0.000062050 8 1 -0.000083173 0.000046978 0.000251591 9 6 0.001125681 0.001467571 -0.000687390 10 6 -0.003138434 -0.000519792 -0.000013104 11 1 0.000083180 0.000046976 -0.000251589 12 1 0.000161989 0.000274361 -0.000062059 13 1 -0.000372953 -0.000318100 -0.000083420 14 6 -0.013503531 -0.000703435 -0.001377802 15 1 -0.000972510 0.000221869 0.000004639 16 1 -0.001887123 -0.000468352 -0.000329554 ------------------------------------------------------------------- Cartesian Forces: Max 0.013503531 RMS 0.002915908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39810 # 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 1.361549 1.190962 0.318925 2 6 0 1.435273 0.025545 -0.289706 3 1 0 1.764863 2.087017 -0.114988 4 1 0 0.896626 1.300568 1.278069 5 1 0 1.899654 -0.045017 -1.257702 6 6 0 0.754816 -1.215154 0.223921 7 1 0 0.793876 -1.252696 1.306210 8 1 0 1.233633 -2.108676 -0.160103 9 6 0 -0.754952 -1.215071 -0.223919 10 6 0 -1.435270 0.025704 0.289706 11 1 0 -1.233867 -2.108540 0.160106 12 1 0 -0.794016 -1.252610 -1.306209 13 1 0 -1.899659 -0.044805 1.257702 14 6 0 -1.361416 1.191112 -0.318927 15 1 0 -0.896480 1.300665 -1.278070 16 1 0 -1.764629 2.087213 0.114985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316839 0.000000 3 H 1.074177 2.094952 0.000000 4 H 1.071506 2.091350 1.820149 0.000000 5 H 2.074357 1.075939 2.422712 3.040855 0.000000 6 C 2.483253 1.505380 3.469782 2.731337 2.207959 7 H 2.696006 2.142951 3.757167 2.555486 3.042184 8 H 3.336681 2.147639 4.229430 3.715489 2.430431 9 C 3.250116 2.518043 4.155132 3.363350 3.079718 10 C 3.029997 2.928435 3.828007 2.835468 3.677117 11 H 4.200967 3.446876 5.164373 4.172632 4.010892 12 H 3.641232 2.763455 4.372640 4.006929 2.952371 13 H 3.611634 3.677117 4.456194 3.103168 4.556538 14 C 2.796676 3.029995 3.258506 2.767874 3.611633 15 H 2.767874 2.835466 3.008963 3.122351 3.103166 16 H 3.258505 3.828005 3.536977 3.008962 4.456192 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.084030 1.753899 0.000000 9 C 1.574789 2.177517 2.181071 0.000000 10 C 2.518042 2.763455 3.446875 1.505380 0.000000 11 H 2.181071 2.481485 2.488190 1.084030 2.147639 12 H 2.177517 3.057145 2.481485 1.083645 2.142951 13 H 3.079718 2.952370 4.010892 2.207959 1.075939 14 C 3.250114 3.641230 4.200965 2.483253 1.316839 15 H 3.363347 4.006927 4.172630 2.731336 2.091350 16 H 4.155130 4.372638 5.164372 3.469782 2.094952 11 12 13 14 15 11 H 0.000000 12 H 1.753899 0.000000 13 H 2.430432 3.042184 0.000000 14 C 3.336681 2.696006 2.074357 0.000000 15 H 3.715489 2.555486 3.040855 1.071506 0.000000 16 H 4.229431 3.757167 2.422713 1.074177 1.820149 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): 4.6205156 3.5397891 2.2865103 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3023795812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678406285 A.U. after 10 cycles Convg = 0.7201D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.04D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.63D-03 1.67D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.09D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.64D-07 5.09D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.26D-10 4.26D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.92D-12 2.55D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011850531 -0.000727394 0.001008807 2 6 0.003075382 -0.000531223 0.000097771 3 1 0.001599123 -0.000426326 0.000242517 4 1 0.000912422 0.000188999 0.000006838 5 1 0.000315178 -0.000292221 0.000064406 6 6 -0.000864586 0.001469254 0.000828078 7 1 -0.000162033 0.000274955 0.000071611 8 1 -0.000076484 0.000042976 0.000266711 9 6 0.000864802 0.001469164 -0.000828051 10 6 -0.003075429 -0.000530848 -0.000097788 11 1 0.000076490 0.000042972 -0.000266710 12 1 0.000162066 0.000274940 -0.000071619 13 1 -0.000315213 -0.000292184 -0.000064412 14 6 -0.011850663 -0.000726023 -0.001008808 15 1 -0.000912402 0.000189110 -0.000006836 16 1 -0.001599183 -0.000426151 -0.000242515 ------------------------------------------------------------------- Cartesian Forces: Max 0.011850663 RMS 0.002576859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71240 # 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 1.389662 1.189143 0.321288 2 6 0 1.442795 0.023920 -0.289482 3 1 0 1.810791 2.078046 -0.110247 4 1 0 0.922527 1.305634 1.278805 5 1 0 1.908502 -0.053368 -1.256382 6 6 0 0.752780 -1.211462 0.226170 7 1 0 0.788981 -1.244372 1.308777 8 1 0 1.231504 -2.107727 -0.151909 9 6 0 -0.752915 -1.211379 -0.226168 10 6 0 -1.442792 0.024080 0.289482 11 1 0 -1.231739 -2.107590 0.151912 12 1 0 -0.789120 -1.244286 -1.308775 13 1 0 -1.908509 -0.053155 1.256382 14 6 0 -1.389529 1.189297 -0.321289 15 1 0 -0.922381 1.305734 -1.278806 16 1 0 -1.810558 2.078247 0.110244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316666 0.000000 3 H 1.074113 2.094512 0.000000 4 H 1.071739 2.091170 1.820741 0.000000 5 H 2.074144 1.075989 2.422003 3.040757 0.000000 6 C 2.485472 1.506049 3.471804 2.733610 2.207903 7 H 2.694057 2.142537 3.754488 2.553676 3.041686 8 H 3.334409 2.146506 4.225873 3.713952 2.428698 9 C 3.263871 2.520141 4.172091 3.377485 3.079849 10 C 3.062871 2.943095 3.868380 2.866335 3.691459 11 H 4.215315 3.448375 5.181241 4.190566 4.008021 12 H 3.650449 2.762019 4.385647 4.015893 2.949271 13 H 3.646318 3.691459 4.499209 3.140314 4.569853 14 C 2.852509 3.062870 3.328132 2.814149 3.646317 15 H 2.814149 2.866333 3.071192 3.153579 3.140312 16 H 3.328131 3.868378 3.628055 3.071192 4.499207 6 7 8 9 10 6 C 0.000000 7 H 1.083712 0.000000 8 H 1.084164 1.753514 0.000000 9 C 1.572173 2.175911 2.178732 0.000000 10 C 2.520141 2.762018 3.448375 1.506049 0.000000 11 H 2.178732 2.483303 2.481909 1.084164 2.146506 12 H 2.175911 3.056466 2.483303 1.083712 2.142537 13 H 3.079849 2.949270 4.008021 2.207903 1.075989 14 C 3.263869 3.650447 4.215314 2.485472 1.316666 15 H 3.377483 4.015891 4.190564 2.733610 2.091170 16 H 4.172089 4.385645 5.181240 3.471804 2.094512 11 12 13 14 15 11 H 0.000000 12 H 1.753514 0.000000 13 H 2.428699 3.041686 0.000000 14 C 3.334409 2.694057 2.074144 0.000000 15 H 3.713952 2.553675 3.040757 1.071739 0.000000 16 H 4.225873 3.754488 2.422003 1.074113 1.820741 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): 4.6364425 3.4709746 2.2622455 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7581856605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680124078 A.U. after 10 cycles Convg = 0.6656D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.03D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.61D-03 1.64D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.06D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.67D-07 4.90D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.44D-10 4.15D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.90D-12 2.54D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010384450 -0.000732975 0.000715560 2 6 0.002884192 -0.000529362 0.000156886 3 1 0.001354296 -0.000384554 0.000170324 4 1 0.000848433 0.000160539 0.000013491 5 1 0.000256520 -0.000267515 0.000048332 6 6 -0.000711031 0.001437658 0.000940529 7 1 -0.000165719 0.000274357 0.000077509 8 1 -0.000071756 0.000040989 0.000280114 9 6 0.000711233 0.001437582 -0.000940507 10 6 -0.002884239 -0.000529015 -0.000156897 11 1 0.000071760 0.000040984 -0.000280113 12 1 0.000165751 0.000274342 -0.000077515 13 1 -0.000256551 -0.000267485 -0.000048338 14 6 -0.010384573 -0.000731780 -0.000715560 15 1 -0.000848415 0.000160641 -0.000013491 16 1 -0.001354350 -0.000384405 -0.000170321 ------------------------------------------------------------------- Cartesian Forces: Max 0.010384573 RMS 0.002273557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02670 # 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 1.417628 1.187121 0.323212 2 6 0 1.450667 0.022100 -0.289094 3 1 0 1.855080 2.068757 -0.106835 4 1 0 0.949831 1.310559 1.279795 5 1 0 1.916537 -0.062065 -1.255400 6 6 0 0.750818 -1.207392 0.229012 7 1 0 0.783258 -1.234982 1.311950 8 1 0 1.229304 -2.106795 -0.142228 9 6 0 -0.750953 -1.207309 -0.229010 10 6 0 -1.450664 0.022261 0.289094 11 1 0 -1.229538 -2.106659 0.142231 12 1 0 -0.783396 -1.234897 -1.311948 13 1 0 -1.916544 -0.061851 1.255400 14 6 0 -1.417496 1.187277 -0.323213 15 1 0 -0.949685 1.310662 -1.279796 16 1 0 -1.854849 2.068964 0.106832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316542 0.000000 3 H 1.074052 2.094177 0.000000 4 H 1.071971 2.091023 1.821285 0.000000 5 H 2.073980 1.076042 2.421443 3.040696 0.000000 6 C 2.487409 1.506609 3.473520 2.735659 2.207748 7 H 2.691953 2.142202 3.751859 2.551188 3.041601 8 H 3.331964 2.145406 4.222332 3.711949 2.427419 9 C 3.277345 2.522337 4.187953 3.392465 3.079052 10 C 3.095992 2.958382 3.908050 2.898893 3.705485 11 H 4.229566 3.449805 5.197211 4.209642 4.003938 12 H 3.658473 2.759947 4.396360 4.024991 2.944209 13 H 3.680436 3.705485 4.540960 3.178083 4.582207 14 C 2.907884 3.095991 3.396112 2.861655 3.680435 15 H 2.861655 2.898891 3.133249 3.187423 3.178081 16 H 3.396111 3.908048 3.716076 3.133249 4.540959 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084294 1.753182 0.000000 9 C 1.570064 2.174655 2.176700 0.000000 10 C 2.522337 2.759946 3.449805 1.506609 0.000000 11 H 2.176700 2.485842 2.475242 1.084294 2.145406 12 H 2.174655 3.056018 2.485843 1.083775 2.142202 13 H 3.079052 2.944208 4.003938 2.207748 1.076042 14 C 3.277343 3.658471 4.229565 2.487408 1.316542 15 H 3.392464 4.024989 4.209640 2.735659 2.091023 16 H 4.187951 4.396359 5.197210 3.473520 2.094177 11 12 13 14 15 11 H 0.000000 12 H 1.753182 0.000000 13 H 2.427419 3.041601 0.000000 14 C 3.331964 2.691952 2.073980 0.000000 15 H 3.711949 2.551188 3.040696 1.071971 0.000000 16 H 4.222332 3.751859 2.421443 1.074052 1.821285 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): 4.6540822 3.4034613 2.2383443 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2263209311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681636321 A.U. after 10 cycles Convg = 0.6461D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.01D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.59D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.01D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.69D-07 4.76D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.63D-10 4.03D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.96D-12 2.55D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009088144 -0.000725883 0.000485175 2 6 0.002616451 -0.000514137 0.000199359 3 1 0.001146676 -0.000345258 0.000111241 4 1 0.000785018 0.000135885 0.000017132 5 1 0.000198848 -0.000243251 0.000034848 6 6 -0.000615406 0.001379110 0.001029053 7 1 -0.000169812 0.000271964 0.000079820 8 1 -0.000067242 0.000040814 0.000290960 9 6 0.000615591 0.001379057 -0.001029044 10 6 -0.002616501 -0.000513823 -0.000199367 11 1 0.000067246 0.000040807 -0.000290959 12 1 0.000169846 0.000271946 -0.000079820 13 1 -0.000198876 -0.000243230 -0.000034850 14 6 -0.009088256 -0.000724844 -0.000485175 15 1 -0.000785005 0.000135980 -0.000017130 16 1 -0.001146720 -0.000345136 -0.000111243 ------------------------------------------------------------------- Cartesian Forces: Max 0.009088256 RMS 0.002002372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34100 # 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 1.445433 1.184904 0.324724 2 6 0 1.458668 0.020100 -0.288548 3 1 0 1.897795 2.059188 -0.104762 4 1 0 0.978494 1.315352 1.281051 5 1 0 1.923470 -0.071067 -1.254794 6 6 0 0.748842 -1.202982 0.232484 7 1 0 0.776592 -1.224471 1.315752 8 1 0 1.227064 -2.105864 -0.130936 9 6 0 -0.748976 -1.202899 -0.232483 10 6 0 -1.458666 0.020262 0.288548 11 1 0 -1.227298 -2.105728 0.130939 12 1 0 -0.776728 -1.224387 -1.315750 13 1 0 -1.923479 -0.070852 1.254794 14 6 0 -1.445301 1.185064 -0.324725 15 1 0 -0.978347 1.315458 -1.281052 16 1 0 -1.897566 2.059399 0.104759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316453 0.000000 3 H 1.073993 2.093918 0.000000 4 H 1.072199 2.090905 1.821781 0.000000 5 H 2.073852 1.076097 2.420995 3.040666 0.000000 6 C 2.489126 1.507068 3.474994 2.737560 2.207483 7 H 2.689716 2.141952 3.749316 2.548071 3.041936 8 H 3.329334 2.144342 4.218794 3.709476 2.426610 9 C 3.290519 2.524393 4.202728 3.408302 3.077033 10 C 3.129136 2.973865 3.946865 2.932928 3.718748 11 H 4.243737 3.451018 5.212320 4.229901 3.998430 12 H 3.665221 2.756971 4.404706 4.034161 2.936824 13 H 3.713694 3.718749 4.581222 3.216161 4.593153 14 C 2.962791 3.129135 3.462480 2.910374 3.713693 15 H 2.910373 2.932927 3.195150 3.223910 3.216160 16 H 3.462480 3.946864 3.801140 3.195150 4.581221 6 7 8 9 10 6 C 0.000000 7 H 1.083836 0.000000 8 H 1.084420 1.752907 0.000000 9 C 1.568327 2.173672 2.174946 0.000000 10 C 2.524392 2.756970 3.451017 1.507068 0.000000 11 H 2.174946 2.489171 2.468293 1.084420 2.144342 12 H 2.173672 3.055749 2.489171 1.083836 2.141952 13 H 3.077033 2.936824 3.998430 2.207483 1.076097 14 C 3.290518 3.665220 4.243736 2.489126 1.316453 15 H 3.408301 4.034159 4.229900 2.737560 2.090905 16 H 4.202727 4.404705 5.212320 3.474993 2.093918 11 12 13 14 15 11 H 0.000000 12 H 1.752907 0.000000 13 H 2.426610 3.041936 0.000000 14 C 3.329334 2.689716 2.073852 0.000000 15 H 3.709476 2.548071 3.040666 1.072199 0.000000 16 H 4.218794 3.749316 2.420995 1.073993 1.821781 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): 4.6732782 3.3377135 2.2149870 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7115315270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682966911 A.U. after 10 cycles Convg = 0.6119D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.99D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.57D-03 1.60D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.94D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-07 4.63D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.79D-10 3.91D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.03D-12 2.54D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007944547 -0.000710585 0.000307371 2 6 0.002312530 -0.000486649 0.000230472 3 1 0.000970768 -0.000309190 0.000063799 4 1 0.000724189 0.000114185 0.000018473 5 1 0.000144288 -0.000219065 0.000024212 6 6 -0.000552541 0.001301202 0.001091950 7 1 -0.000172440 0.000267115 0.000078220 8 1 -0.000063043 0.000042334 0.000297971 9 6 0.000552709 0.001301152 -0.001091944 10 6 -0.002312578 -0.000486374 -0.000230476 11 1 0.000063047 0.000042326 -0.000297970 12 1 0.000172472 0.000267097 -0.000078220 13 1 -0.000144314 -0.000219050 -0.000024214 14 6 -0.007944651 -0.000709682 -0.000307372 15 1 -0.000724178 0.000114272 -0.000018473 16 1 -0.000970807 -0.000309087 -0.000063800 ------------------------------------------------------------------- Cartesian Forces: Max 0.007944651 RMS 0.001760622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65530 # 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 1.473061 1.182499 0.325858 2 6 0 1.466613 0.017941 -0.287843 3 1 0 1.939001 2.049362 -0.104015 4 1 0 1.008482 1.320002 1.282594 5 1 0 1.929062 -0.080305 -1.254591 6 6 0 0.746789 -1.198268 0.236604 7 1 0 0.768925 -1.212825 1.320174 8 1 0 1.224811 -2.104908 -0.117978 9 6 0 -0.746922 -1.198186 -0.236603 10 6 0 -1.466611 0.018104 0.287843 11 1 0 -1.225045 -2.104772 0.117981 12 1 0 -0.769060 -1.212742 -1.320172 13 1 0 -1.929071 -0.080089 1.254591 14 6 0 -1.472929 1.182662 -0.325859 15 1 0 -1.008335 1.320112 -1.282596 16 1 0 -1.938773 2.049578 0.104012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 H 1.073938 2.093709 0.000000 4 H 1.072420 2.090819 1.822228 0.000000 5 H 2.073748 1.076156 2.420621 3.040663 0.000000 6 C 2.490681 1.507433 3.476276 2.739391 2.207096 7 H 2.687387 2.141792 3.746900 2.544408 3.042685 8 H 3.326510 2.143317 4.215238 3.706537 2.426289 9 C 3.303384 2.526129 4.216436 3.425007 3.073573 10 C 3.162109 2.989183 3.984690 2.968258 3.730869 11 H 4.257833 3.451901 5.226596 4.251358 3.991342 12 H 3.670654 2.752910 4.410664 4.043370 2.926871 13 H 3.745821 3.730869 4.619779 3.254268 4.602302 14 C 3.017216 3.162108 3.527272 2.960302 3.745820 15 H 2.960301 2.968257 3.256938 3.263089 3.254267 16 H 3.527272 3.984689 3.883350 3.256938 4.619778 6 7 8 9 10 6 C 0.000000 7 H 1.083893 0.000000 8 H 1.084541 1.752691 0.000000 9 C 1.566875 2.172915 2.173465 0.000000 10 C 2.526128 2.752909 3.451901 1.507433 0.000000 11 H 2.173465 2.493341 2.461193 1.084541 2.143318 12 H 2.172915 3.055622 2.493342 1.083893 2.141792 13 H 3.073573 2.926871 3.991342 2.207096 1.076156 14 C 3.303384 3.670653 4.257832 2.490681 1.316385 15 H 3.425006 4.043369 4.251357 2.739391 2.090819 16 H 4.216435 4.410663 5.226595 3.476276 2.093709 11 12 13 14 15 11 H 0.000000 12 H 1.752691 0.000000 13 H 2.426289 3.042685 0.000000 14 C 3.326510 2.687387 2.073748 0.000000 15 H 3.706537 2.544408 3.040663 1.072420 0.000000 16 H 4.215238 3.746900 2.420621 1.073938 1.822228 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): 4.6938913 3.2740493 2.1923060 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2171765977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684137282 A.U. after 10 cycles Convg = 0.5582D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.98D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.56D-03 1.58D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.86D-05 9.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-07 5.04D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.92D-10 3.92D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.09D-12 2.53D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006937319 -0.000690661 0.000174104 2 6 0.002002075 -0.000448602 0.000252773 3 1 0.000821883 -0.000276607 0.000026977 4 1 0.000666485 0.000094600 0.000017742 5 1 0.000095079 -0.000194920 0.000016709 6 6 -0.000507704 0.001210975 0.001125946 7 1 -0.000172330 0.000259284 0.000072546 8 1 -0.000059611 0.000045370 0.000299942 9 6 0.000507855 0.001210927 -0.001125943 10 6 -0.002002119 -0.000448365 -0.000252775 11 1 0.000059615 0.000045362 -0.000299941 12 1 0.000172361 0.000259266 -0.000072546 13 1 -0.000095101 -0.000194910 -0.000016710 14 6 -0.006937413 -0.000689877 -0.000174106 15 1 -0.000666476 0.000094680 -0.000017742 16 1 -0.000821917 -0.000276520 -0.000026978 ------------------------------------------------------------------- Cartesian Forces: Max 0.006937413 RMS 0.001545835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96960 # 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 1.500495 1.179905 0.326658 2 6 0 1.474357 0.015653 -0.286982 3 1 0 1.978772 2.039300 -0.104531 4 1 0 1.039752 1.324479 1.284443 5 1 0 1.933150 -0.089688 -1.254794 6 6 0 0.744621 -1.193286 0.241353 7 1 0 0.760263 -1.200081 1.325167 8 1 0 1.222556 -2.103896 -0.103394 9 6 0 -0.744754 -1.193204 -0.241351 10 6 0 -1.474356 0.015817 0.286982 11 1 0 -1.222789 -2.103761 0.103397 12 1 0 -0.760397 -1.199999 -1.325165 13 1 0 -1.933161 -0.089472 1.254794 14 6 0 -1.500364 1.180071 -0.326659 15 1 0 -1.039604 1.324592 -1.284444 16 1 0 -1.978545 2.039520 0.104528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.073886 2.093531 0.000000 4 H 1.072631 2.090762 1.822629 0.000000 5 H 2.073655 1.076218 2.420284 3.040683 0.000000 6 C 2.492120 1.507709 3.477410 2.741219 2.206578 7 H 2.685014 2.141720 3.744648 2.540310 3.043819 8 H 3.323484 2.142335 4.211644 3.703143 2.426459 9 C 3.315935 2.527424 4.229113 3.442562 3.068547 10 C 3.194748 3.004055 4.021425 3.004706 3.741564 11 H 4.271836 3.452377 5.240056 4.273966 3.982603 12 H 3.674792 2.747683 4.414301 4.052601 2.914265 13 H 3.776605 3.741565 4.656463 3.292164 4.609381 14 C 3.071153 3.194747 3.590544 3.011426 3.776604 15 H 3.011426 3.004705 3.318674 3.304981 3.292162 16 H 3.590543 4.021425 3.962836 3.318674 4.656462 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084658 1.752536 0.000000 9 C 1.565643 2.172349 2.172256 0.000000 10 C 2.527424 2.747682 3.452377 1.507709 0.000000 11 H 2.172256 2.498370 2.454073 1.084658 2.142335 12 H 2.172349 3.055596 2.498371 1.083948 2.141720 13 H 3.068548 2.914265 3.982603 2.206578 1.076218 14 C 3.315934 3.674791 4.271836 2.492120 1.316329 15 H 3.442561 4.052600 4.273965 2.741218 2.090762 16 H 4.229112 4.414300 5.240055 3.477410 2.093531 11 12 13 14 15 11 H 0.000000 12 H 1.752536 0.000000 13 H 2.426459 3.043819 0.000000 14 C 3.323484 2.685014 2.073655 0.000000 15 H 3.703143 2.540310 3.040683 1.072631 0.000000 16 H 4.211644 3.744648 2.420284 1.073886 1.822629 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): 4.7158146 3.2126510 2.1703861 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7453684152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685166416 A.U. after 10 cycles Convg = 0.4767D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.97D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.54D-03 1.56D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.76D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-07 5.52D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.99D-10 3.96D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.15D-12 2.54D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006051072 -0.000668632 0.000078897 2 6 0.001706176 -0.000401593 0.000267184 3 1 0.000695960 -0.000247702 0.000000039 4 1 0.000611580 0.000076464 0.000014953 5 1 0.000052908 -0.000170889 0.000012504 6 6 -0.000471345 0.001114143 0.001128250 7 1 -0.000168649 0.000248136 0.000063023 8 1 -0.000057218 0.000049593 0.000295923 9 6 0.000471480 0.001114097 -0.001128248 10 6 -0.001706216 -0.000401391 -0.000267183 11 1 0.000057222 0.000049586 -0.000295922 12 1 0.000168678 0.000248118 -0.000063022 13 1 -0.000052927 -0.000170883 -0.000012505 14 6 -0.006051159 -0.000667952 -0.000078899 15 1 -0.000611572 0.000076536 -0.000014952 16 1 -0.000695989 -0.000247629 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.006051159 RMS 0.001355456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28391 # 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 1.527729 1.177114 0.327182 2 6 0 1.481807 0.013274 -0.285970 3 1 0 2.017213 2.029012 -0.106187 4 1 0 1.072226 1.328725 1.286608 5 1 0 1.935677 -0.099105 -1.255382 6 6 0 0.742319 -1.188068 0.246669 7 1 0 0.750689 -1.186336 1.330635 8 1 0 1.220290 -2.102787 -0.087330 9 6 0 -0.742451 -1.187986 -0.246668 10 6 0 -1.481805 0.013439 0.285970 11 1 0 -1.220524 -2.102652 0.087333 12 1 0 -0.750821 -1.186254 -1.330634 13 1 0 -1.935689 -0.098889 1.255382 14 6 0 -1.527598 1.177284 -0.327184 15 1 0 -1.072077 1.328843 -1.286609 16 1 0 -2.016988 2.029236 0.106184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316278 0.000000 3 H 1.073840 2.093366 0.000000 4 H 1.072831 2.090734 1.822987 0.000000 5 H 2.073564 1.076284 2.419954 3.040717 0.000000 6 C 2.493480 1.507903 3.478429 2.743093 2.205925 7 H 2.682649 2.141730 3.742593 2.535913 3.045284 8 H 3.320255 2.141393 4.207993 3.699312 2.427111 9 C 3.328171 2.528219 4.240820 3.460899 3.061950 10 C 3.226940 3.018296 4.057025 3.042093 3.750682 11 H 4.285707 3.452403 5.252717 4.297593 3.972239 12 H 3.677725 2.741317 4.415792 4.061844 2.899108 13 H 3.805917 3.750683 4.691190 3.329655 4.614262 14 C 3.124616 3.226939 3.652393 3.063714 3.805916 15 H 3.063713 3.042092 3.380436 3.349549 3.329654 16 H 3.652392 4.057024 4.039787 3.380437 4.691189 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.084768 1.752437 0.000000 9 C 1.564583 2.171947 2.171313 0.000000 10 C 2.528219 2.741317 3.452403 1.507903 0.000000 11 H 2.171313 2.504220 2.447055 1.084768 2.141393 12 H 2.171947 3.055632 2.504220 1.084000 2.141730 13 H 3.061950 2.899109 3.972240 2.205925 1.076284 14 C 3.328171 3.677724 4.285707 2.493480 1.316278 15 H 3.460898 4.061843 4.297592 2.743093 2.090734 16 H 4.240820 4.415792 5.252716 3.478429 2.093366 11 12 13 14 15 11 H 0.000000 12 H 1.752437 0.000000 13 H 2.427111 3.045284 0.000000 14 C 3.320255 2.682649 2.073564 0.000000 15 H 3.699312 2.535913 3.040717 1.072831 0.000000 16 H 4.207993 3.742593 2.419954 1.073840 1.822987 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): 4.7389856 3.1535649 2.1492588 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2969361727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686070733 A.U. after 9 cycles Convg = 0.8010D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.96D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.53D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.65D-05 9.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.68D-07 6.27D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.00D-09 3.94D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.18D-12 2.60D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005271072 -0.000645902 0.000016313 2 6 0.001438399 -0.000347352 0.000273848 3 1 0.000589558 -0.000222269 -0.000017829 4 1 0.000558881 0.000059384 0.000010416 5 1 0.000018897 -0.000147115 0.000011386 6 6 -0.000437077 0.001014854 0.001097679 7 1 -0.000160951 0.000233535 0.000050383 8 1 -0.000055807 0.000054457 0.000285340 9 6 0.000437198 0.001014809 -0.001097679 10 6 -0.001438434 -0.000347183 -0.000273846 11 1 0.000055812 0.000054449 -0.000285341 12 1 0.000160977 0.000233518 -0.000050382 13 1 -0.000018914 -0.000147113 -0.000011386 14 6 -0.005271152 -0.000645312 -0.000016315 15 1 -0.000558876 0.000059450 -0.000010416 16 1 -0.000589584 -0.000222208 0.000017829 ------------------------------------------------------------------- Cartesian Forces: Max 0.005271152 RMS 0.001186699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.59820 # 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 1.554772 1.174114 0.327507 2 6 0 1.488916 0.010852 -0.284818 3 1 0 2.054469 2.018501 -0.108791 4 1 0 1.105797 1.332662 1.289094 5 1 0 1.936696 -0.108428 -1.256312 6 6 0 0.739885 -1.182643 0.252452 7 1 0 0.740360 -1.171739 1.336444 8 1 0 1.217990 -2.101533 -0.070044 9 6 0 -0.740017 -1.182561 -0.252450 10 6 0 -1.488915 0.011017 0.284817 11 1 0 -1.218223 -2.101398 0.070047 12 1 0 -0.740490 -1.171659 -1.336442 13 1 0 -1.936709 -0.108212 1.256312 14 6 0 -1.554642 1.174286 -0.327508 15 1 0 -1.105649 1.332783 -1.289096 16 1 0 -2.054245 2.018729 0.108788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316228 0.000000 3 H 1.073798 2.093201 0.000000 4 H 1.073017 2.090732 1.823304 0.000000 5 H 2.073466 1.076353 2.419608 3.040761 0.000000 6 C 2.494790 1.508023 3.479360 2.745046 2.205144 7 H 2.680345 2.141809 3.740751 2.531366 3.047004 8 H 3.316826 2.140490 4.204269 3.695070 2.428217 9 C 3.340108 2.528522 4.251657 3.479904 3.053897 10 C 3.258627 3.031825 4.091514 3.080235 3.758212 11 H 4.299391 3.451975 5.264605 4.322027 3.960388 12 H 3.679620 2.733953 4.415433 4.071098 2.881702 13 H 3.833729 3.758212 4.723972 3.366606 4.616984 14 C 3.177657 3.258626 3.712980 3.117118 3.833728 15 H 3.117117 3.080234 3.442335 3.396698 3.366604 16 H 3.712980 4.091514 4.114471 3.442336 4.723971 6 7 8 9 10 6 C 0.000000 7 H 1.084047 0.000000 8 H 1.084872 1.752385 0.000000 9 C 1.563661 2.171685 2.170615 0.000000 10 C 2.528522 2.733953 3.451975 1.508023 0.000000 11 H 2.170615 2.510791 2.440237 1.084872 2.140490 12 H 2.171685 3.055689 2.510791 1.084047 2.141809 13 H 3.053898 2.881702 3.960388 2.205144 1.076353 14 C 3.340108 3.679620 4.299391 2.494790 1.316228 15 H 3.479904 4.071098 4.322026 2.745046 2.090732 16 H 4.251657 4.415432 5.264605 3.479360 2.093201 11 12 13 14 15 11 H 0.000000 12 H 1.752385 0.000000 13 H 2.428217 3.047004 0.000000 14 C 3.316826 2.680345 2.073466 0.000000 15 H 3.695070 2.531366 3.040761 1.073017 0.000000 16 H 4.204269 3.740751 2.419608 1.073798 1.823304 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): 4.7633911 3.0967025 2.1288978 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8713006772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686864056 A.U. after 9 cycles Convg = 0.6152D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.95D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.51D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.53D-05 8.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.65D-07 6.13D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.97D-10 4.01D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.18D-12 2.63D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004583346 -0.000622977 -0.000018577 2 6 0.001205768 -0.000287619 0.000272798 3 1 0.000499547 -0.000199894 -0.000027650 4 1 0.000507905 0.000043191 0.000004793 5 1 -0.000006671 -0.000123746 0.000012744 6 6 -0.000400678 0.000915908 0.001035337 7 1 -0.000149228 0.000215587 0.000035845 8 1 -0.000055017 0.000059201 0.000268111 9 6 0.000400785 0.000915866 -0.001035338 10 6 -0.001205797 -0.000287478 -0.000272796 11 1 0.000055022 0.000059194 -0.000268111 12 1 0.000149252 0.000215571 -0.000035845 13 1 0.000006657 -0.000123747 -0.000012743 14 6 -0.004583420 -0.000622466 0.000018574 15 1 -0.000507902 0.000043251 -0.000004792 16 1 -0.000499569 -0.000199843 0.000027650 ------------------------------------------------------------------- Cartesian Forces: Max 0.004583420 RMS 0.001036661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91252 # 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 1.581661 1.170881 0.327727 2 6 0 1.495690 0.008439 -0.283547 3 1 0 2.090732 2.007764 -0.112085 4 1 0 1.140354 1.336183 1.291914 5 1 0 1.936351 -0.117513 -1.257530 6 6 0 0.737344 -1.177033 0.258559 7 1 0 0.729503 -1.156494 1.342424 8 1 0 1.215620 -2.100086 -0.051892 9 6 0 -0.737475 -1.176951 -0.258558 10 6 0 -1.495689 0.008605 0.283547 11 1 0 -1.215854 -2.099951 0.051895 12 1 0 -0.729631 -1.156415 -1.342423 13 1 0 -1.936364 -0.117296 1.257530 14 6 0 -1.581530 1.171056 -0.327729 15 1 0 -1.140205 1.336308 -1.291916 16 1 0 -2.090509 2.007997 0.112082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.073761 2.093030 0.000000 4 H 1.073188 2.090753 1.823583 0.000000 5 H 2.073356 1.076424 2.419232 3.040808 0.000000 6 C 2.496068 1.508082 3.480225 2.747088 2.204252 7 H 2.678145 2.141938 3.739128 2.526814 3.048890 8 H 3.313204 2.139621 4.200461 3.690451 2.429735 9 C 3.351781 2.528399 4.261763 3.499436 3.044618 10 C 3.289821 3.044659 4.124995 3.118973 3.764269 11 H 4.312831 3.451130 5.275767 4.346997 3.947284 12 H 3.680731 2.725831 4.413639 4.080395 2.862514 13 H 3.860108 3.764270 4.754917 3.402937 4.617732 14 C 3.230387 3.289820 3.772545 3.171619 3.860107 15 H 3.171618 3.118972 3.504541 3.446321 3.402936 16 H 3.772545 4.124994 4.187246 3.504542 4.754916 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084968 1.752368 0.000000 9 C 1.562850 2.171540 2.170131 0.000000 10 C 2.528399 2.725831 3.451130 1.508082 0.000000 11 H 2.170131 2.517933 2.433688 1.084968 2.139621 12 H 2.171540 3.055728 2.517933 1.084088 2.141938 13 H 3.044618 2.862514 3.947284 2.204252 1.076424 14 C 3.351781 3.680730 4.312831 2.496068 1.316176 15 H 3.499435 4.080394 4.346996 2.747088 2.090753 16 H 4.261763 4.413639 5.275767 3.480225 2.093030 11 12 13 14 15 11 H 0.000000 12 H 1.752368 0.000000 13 H 2.429735 3.048890 0.000000 14 C 3.313204 2.678145 2.073356 0.000000 15 H 3.690451 2.526815 3.040808 1.073188 0.000000 16 H 4.200462 3.739128 2.419232 1.073761 1.823583 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): 4.7890664 3.0418451 2.1092176 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4663809923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687557913 A.U. after 9 cycles Convg = 0.5261D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.93D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.49D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.40D-05 8.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.62D-07 5.78D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.86D-10 4.19D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.08D-12 2.58D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003974707 -0.000600160 -0.000030543 2 6 0.001009456 -0.000223872 0.000264326 3 1 0.000423032 -0.000180112 -0.000030697 4 1 0.000458354 0.000027848 -0.000001105 5 1 -0.000024161 -0.000100948 0.000015680 6 6 -0.000360006 0.000819195 0.000944818 7 1 -0.000133898 0.000194737 0.000020909 8 1 -0.000054258 0.000063014 0.000244741 9 6 0.000360100 0.000819156 -0.000944819 10 6 -0.001009478 -0.000223753 -0.000264323 11 1 0.000054264 0.000063007 -0.000244741 12 1 0.000133920 0.000194723 -0.000020909 13 1 0.000024150 -0.000100950 -0.000015679 14 6 -0.003974777 -0.000599718 0.000030541 15 1 -0.000458353 0.000027902 0.000001105 16 1 -0.000423052 -0.000180069 0.000030696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003974777 RMS 0.000902522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22685 # 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 1.608450 1.167389 0.327959 2 6 0 1.502168 0.006099 -0.282191 3 1 0 2.126214 1.996799 -0.115762 4 1 0 1.175796 1.339155 1.295106 5 1 0 1.934837 -0.126188 -1.258991 6 6 0 0.734739 -1.171259 0.264821 7 1 0 0.718401 -1.140840 1.348394 8 1 0 1.213149 -2.098397 -0.033312 9 6 0 -0.734869 -1.171178 -0.264820 10 6 0 -1.502167 0.006266 0.282191 11 1 0 -1.213382 -2.098263 0.033315 12 1 0 -0.718528 -1.140762 -1.348393 13 1 0 -1.934852 -0.125972 1.258991 14 6 0 -1.608320 1.167567 -0.327961 15 1 0 -1.175646 1.339284 -1.295108 16 1 0 -2.125992 1.997035 0.115760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.073727 2.092850 0.000000 4 H 1.073344 2.090795 1.823826 0.000000 5 H 2.073230 1.076494 2.418816 3.040853 0.000000 6 C 2.497324 1.508092 3.481040 2.749217 2.203273 7 H 2.676078 2.142094 3.737709 2.522385 3.050851 8 H 3.309402 2.138779 4.196560 3.685493 2.431611 9 C 3.363246 2.527966 4.271310 3.519343 3.034421 10 C 3.320578 3.056886 4.157612 3.158176 3.769056 11 H 4.325971 3.449941 5.286271 4.372199 3.933245 12 H 3.681377 2.717271 4.410921 4.089809 2.842129 13 H 3.885175 3.769057 4.784178 3.438609 4.616787 14 C 3.282962 3.320577 3.831370 3.227242 3.885175 15 H 3.227241 3.158175 3.567277 3.498356 3.438608 16 H 3.831370 4.157612 4.258505 3.567278 4.784177 6 7 8 9 10 6 C 0.000000 7 H 1.084123 0.000000 8 H 1.085056 1.752371 0.000000 9 C 1.562135 2.171491 2.169817 0.000000 10 C 2.527966 2.717271 3.449941 1.508092 0.000000 11 H 2.169817 2.525446 2.427446 1.085056 2.138779 12 H 2.171491 3.055720 2.525446 1.084123 2.142094 13 H 3.034421 2.842129 3.933245 2.203273 1.076494 14 C 3.363245 3.681377 4.325971 2.497324 1.316121 15 H 3.519343 4.089808 4.372199 2.749217 2.090795 16 H 4.271310 4.410920 5.286270 3.481040 2.092850 11 12 13 14 15 11 H 0.000000 12 H 1.752371 0.000000 13 H 2.431611 3.050851 0.000000 14 C 3.309402 2.676078 2.073230 0.000000 15 H 3.685493 2.522385 3.040853 1.073344 0.000000 16 H 4.196560 3.737709 2.418816 1.073727 1.823826 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): 4.8160830 2.9886973 2.0900945 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0790624861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688161711 A.U. after 9 cycles Convg = 0.5084D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.92D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.47D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.27D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.57D-07 5.77D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.68D-10 4.34D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.07D-12 2.63D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003433748 -0.000577419 -0.000024103 2 6 0.000846124 -0.000157605 0.000249028 3 1 0.000357564 -0.000162184 -0.000028528 4 1 0.000409957 0.000013194 -0.000006634 5 1 -0.000034810 -0.000078806 0.000019154 6 6 -0.000314616 0.000725753 0.000832193 7 1 -0.000115802 0.000171689 0.000007130 8 1 -0.000052878 0.000065124 0.000216326 9 6 0.000314699 0.000725719 -0.000832195 10 6 -0.000846140 -0.000157505 -0.000249026 11 1 0.000052885 0.000065117 -0.000216327 12 1 0.000115821 0.000171677 -0.000007130 13 1 0.000034802 -0.000078809 -0.000019153 14 6 -0.003433815 -0.000577038 0.000024101 15 1 -0.000409957 0.000013243 0.000006635 16 1 -0.000357581 -0.000162149 0.000028527 ------------------------------------------------------------------- Cartesian Forces: Max 0.003433815 RMS 0.000781917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.54119 # 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 1.635214 1.163599 0.328343 2 6 0 1.508402 0.003904 -0.280794 3 1 0 2.161130 1.985607 -0.119475 4 1 0 1.212051 1.341402 1.298748 5 1 0 1.932351 -0.134252 -1.260677 6 6 0 0.732127 -1.165341 0.271050 7 1 0 0.707378 -1.125042 1.354169 8 1 0 1.210555 -2.096427 -0.014794 9 6 0 -0.732256 -1.165260 -0.271048 10 6 0 -1.508402 0.004072 0.280794 11 1 0 -1.210788 -2.096292 0.014797 12 1 0 -0.707503 -1.124966 -1.354168 13 1 0 -1.932366 -0.134036 1.260676 14 6 0 -1.635085 1.163781 -0.328345 15 1 0 -1.211902 1.341535 -1.298750 16 1 0 -2.160909 1.985847 0.119472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316063 0.000000 3 H 1.073697 2.092659 0.000000 4 H 1.073483 2.090856 1.824036 0.000000 5 H 2.073088 1.076564 2.418364 3.040895 0.000000 6 C 2.498562 1.508067 3.481814 2.751409 2.202241 7 H 2.674150 2.142257 3.736464 2.518157 3.052809 8 H 3.305427 2.137956 4.192558 3.680226 2.433791 9 C 3.374577 2.527368 4.280493 3.539484 3.023652 10 C 3.350983 3.068629 4.189530 3.197741 3.772803 11 H 4.338771 3.448506 5.296202 4.397320 3.918642 12 H 3.681942 2.708636 4.407854 4.099466 2.821184 13 H 3.909058 3.772803 4.811903 3.473576 4.614462 14 C 3.335580 3.350982 3.889765 3.284077 3.909057 15 H 3.284077 3.197740 3.630821 3.552821 3.473575 16 H 3.889765 4.189529 4.328640 3.630821 4.811903 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085137 1.752380 0.000000 9 C 1.561502 2.171519 2.169621 0.000000 10 C 2.527368 2.708636 3.448506 1.508067 0.000000 11 H 2.169621 2.533102 2.421524 1.085137 2.137956 12 H 2.171519 3.055646 2.533102 1.084151 2.142257 13 H 3.023652 2.821184 3.918642 2.202241 1.076564 14 C 3.374577 3.681941 4.338771 2.498562 1.316063 15 H 3.539483 4.099465 4.397320 2.751409 2.090856 16 H 4.280493 4.407854 5.296202 3.481814 2.092659 11 12 13 14 15 11 H 0.000000 12 H 1.752380 0.000000 13 H 2.433791 3.052809 0.000000 14 C 3.305427 2.674151 2.073088 0.000000 15 H 3.680226 2.518157 3.040895 1.073483 0.000000 16 H 4.192558 3.736464 2.418364 1.073697 1.824036 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): 4.8445388 2.9369267 2.0713854 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7056073290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688683445 A.U. after 9 cycles Convg = 0.5307D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.91D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.45D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.13D-05 7.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.52D-07 5.83D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.43D-10 4.44D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.94D-12 2.58D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002949731 -0.000555062 -0.000004101 2 6 0.000709979 -0.000090133 0.000227971 3 1 0.000301131 -0.000145435 -0.000022789 4 1 0.000363271 -0.000000783 -0.000011078 5 1 -0.000040310 -0.000057423 0.000022348 6 6 -0.000265512 0.000636258 0.000705256 7 1 -0.000096094 0.000147389 -0.000004172 8 1 -0.000050315 0.000064977 0.000184456 9 6 0.000265587 0.000636222 -0.000705259 10 6 -0.000709980 -0.000090056 -0.000227969 11 1 0.000050316 0.000064965 -0.000184454 12 1 0.000096110 0.000147382 0.000004172 13 1 0.000040302 -0.000057426 -0.000022349 14 6 -0.002949795 -0.000554736 0.000004100 15 1 -0.000363269 -0.000000742 0.000011073 16 1 -0.000301153 -0.000145396 0.000022794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949795 RMS 0.000672914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.85549 # 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 1.662029 1.159467 0.329042 2 6 0 1.514434 0.001941 -0.279413 3 1 0 2.195654 1.974207 -0.122851 4 1 0 1.249105 1.342696 1.302981 5 1 0 1.929018 -0.141450 -1.262620 6 6 0 0.729579 -1.159301 0.277048 7 1 0 0.696778 -1.109385 1.359575 8 1 0 1.207843 -2.094140 0.003142 9 6 0 -0.729708 -1.159221 -0.277046 10 6 0 -1.514434 0.002110 0.279413 11 1 0 -1.208075 -2.094006 -0.003139 12 1 0 -0.696901 -1.109310 -1.359573 13 1 0 -1.929034 -0.141234 1.262620 14 6 0 -1.661900 1.159651 -0.329044 15 1 0 -1.248956 1.342833 -1.302982 16 1 0 -2.195435 1.974451 0.122848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 H 1.073669 2.092464 0.000000 4 H 1.073608 2.090931 1.824214 0.000000 5 H 2.072934 1.076631 2.417886 3.040933 0.000000 6 C 2.499770 1.508022 3.482552 2.753622 2.201193 7 H 2.672339 2.142403 3.735339 2.514154 3.054704 8 H 3.301281 2.137146 4.188447 3.674659 2.436236 9 C 3.385862 2.526753 4.289510 3.559744 3.012646 10 C 3.381103 3.079989 4.220870 3.237594 3.775690 11 H 4.351198 3.446938 5.305663 4.422059 3.903859 12 H 3.682841 2.700301 4.405047 4.109558 2.800286 13 H 3.931809 3.775690 4.838147 3.507741 4.611008 14 C 3.388448 3.381102 3.948005 3.342299 3.931808 15 H 3.342298 3.237593 3.695495 3.609897 3.507740 16 H 3.948005 4.220869 4.397958 3.695495 4.838147 6 7 8 9 10 6 C 0.000000 7 H 1.084174 0.000000 8 H 1.085211 1.752381 0.000000 9 C 1.560942 2.171606 2.169489 0.000000 10 C 2.526753 2.700301 3.446938 1.508022 0.000000 11 H 2.169489 2.540656 2.415926 1.085211 2.137146 12 H 2.171606 3.055504 2.540656 1.084174 2.142403 13 H 3.012646 2.800286 3.903859 2.201193 1.076631 14 C 3.385862 3.682841 4.351198 2.499770 1.316005 15 H 3.559743 4.109558 4.422058 2.753622 2.090931 16 H 4.289509 4.405046 5.305663 3.482552 2.092464 11 12 13 14 15 11 H 0.000000 12 H 1.752381 0.000000 13 H 2.436236 3.054704 0.000000 14 C 3.301281 2.672340 2.072934 0.000000 15 H 3.674659 2.514154 3.040933 1.073608 0.000000 16 H 4.188447 3.735339 2.417886 1.073669 1.824214 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): 4.8745330 2.8862357 2.0529623 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3424435356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689130227 A.U. after 9 cycles Convg = 0.6717D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.90D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.43D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.99D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.46D-07 5.88D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.13D-10 4.48D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.77D-12 2.51D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002514747 -0.000533377 0.000024824 2 6 0.000594007 -0.000022698 0.000202684 3 1 0.000251967 -0.000129242 -0.000015161 4 1 0.000318976 -0.000014160 -0.000014334 5 1 -0.000042642 -0.000036790 0.000024913 6 6 -0.000214778 0.000550953 0.000572637 7 1 -0.000076067 0.000122849 -0.000012087 8 1 -0.000046184 0.000062285 0.000151012 9 6 0.000214843 0.000550923 -0.000572641 10 6 -0.000594001 -0.000022634 -0.000202682 11 1 0.000046185 0.000062273 -0.000151010 12 1 0.000076081 0.000122844 0.000012088 13 1 0.000042637 -0.000036793 -0.000024913 14 6 -0.002514808 -0.000533101 -0.000024823 15 1 -0.000318975 -0.000014124 0.000014329 16 1 -0.000251987 -0.000129208 0.000015166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514808 RMS 0.000574358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.16982 # 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 1.688964 1.154936 0.330247 2 6 0 1.520268 0.000316 -0.278121 3 1 0 2.229891 1.962645 -0.125506 4 1 0 1.287032 1.342736 1.308031 5 1 0 1.924827 -0.147451 -1.264920 6 6 0 0.727174 -1.153174 0.282618 7 1 0 0.686954 -1.094169 1.364455 8 1 0 1.205049 -2.091513 0.019959 9 6 0 -0.727302 -1.153094 -0.282616 10 6 0 -1.520268 0.000486 0.278121 11 1 0 -1.205282 -2.091379 -0.019957 12 1 0 -0.687075 -1.094095 -1.364453 13 1 0 -1.924844 -0.147236 1.264920 14 6 0 -1.688836 1.155123 -0.330249 15 1 0 -1.286883 1.342877 -1.308033 16 1 0 -2.229673 1.962893 0.125503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315947 0.000000 3 H 1.073642 2.092269 0.000000 4 H 1.073722 2.091021 1.824362 0.000000 5 H 2.072777 1.076697 2.417403 3.040973 0.000000 6 C 2.500936 1.507968 3.483253 2.755809 2.200165 7 H 2.670596 2.142514 3.734267 2.510336 3.056504 8 H 3.296950 2.136344 4.184215 3.668776 2.438928 9 C 3.397197 2.526251 4.298546 3.580065 3.001671 10 C 3.410959 3.090997 4.251667 3.277695 3.777769 11 H 4.363240 3.445353 5.314759 4.446159 3.889264 12 H 3.684524 2.692623 4.403106 4.120366 2.779942 13 H 3.953337 3.777769 4.862787 3.540907 4.606523 14 C 3.441771 3.410959 4.006299 3.402198 3.953336 15 H 3.402198 3.277695 3.761673 3.669991 3.540906 16 H 4.006299 4.251667 4.466622 3.761673 4.862787 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085281 1.752366 0.000000 9 C 1.560445 2.171736 2.169370 0.000000 10 C 2.526251 2.692623 3.445353 1.507968 0.000000 11 H 2.169370 2.547858 2.410662 1.085281 2.136344 12 H 2.171736 3.055306 2.547858 1.084191 2.142514 13 H 3.001671 2.779942 3.889264 2.200165 1.076697 14 C 3.397196 3.684523 4.363240 2.500936 1.315947 15 H 3.580065 4.120366 4.446159 2.755809 2.091021 16 H 4.298546 4.403106 5.314759 3.483253 2.092269 11 12 13 14 15 11 H 0.000000 12 H 1.752366 0.000000 13 H 2.438928 3.056504 0.000000 14 C 3.296951 2.670596 2.072777 0.000000 15 H 3.668776 2.510336 3.040973 1.073722 0.000000 16 H 4.184215 3.734267 2.417403 1.073642 1.824362 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): 4.9061410 2.8364007 2.0347337 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9866511664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689508993 A.U. after 9 cycles Convg = 0.8003D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.88D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.40D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.85D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.39D-07 5.89D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.77D-10 4.48D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.55D-12 2.40D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002122692 -0.000513527 0.000057978 2 6 0.000491878 0.000044240 0.000175345 3 1 0.000208956 -0.000113179 -0.000007170 4 1 0.000278012 -0.000027152 -0.000017063 5 1 -0.000043734 -0.000016827 0.000027174 6 6 -0.000165104 0.000470199 0.000442684 7 1 -0.000056990 0.000099028 -0.000016226 8 1 -0.000040383 0.000057066 0.000117874 9 6 0.000165161 0.000470176 -0.000442688 10 6 -0.000491868 0.000044294 -0.000175344 11 1 0.000040384 0.000057055 -0.000117871 12 1 0.000057002 0.000099025 0.000016227 13 1 0.000043731 -0.000016831 -0.000027174 14 6 -0.002122749 -0.000513295 -0.000057978 15 1 -0.000278014 -0.000027121 0.000017059 16 1 -0.000208973 -0.000113151 0.000007174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122749 RMS 0.000485701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.48408 # 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 1.716046 1.149943 0.332176 2 6 0 1.525836 -0.000838 -0.277001 3 1 0 2.263811 1.951011 -0.127054 4 1 0 1.325971 1.341137 1.314211 5 1 0 1.919584 -0.151823 -1.267748 6 6 0 0.724993 -1.147013 0.287562 7 1 0 0.678264 -1.079731 1.368669 8 1 0 1.202258 -2.088534 0.035099 9 6 0 -0.725121 -1.146933 -0.287561 10 6 0 -1.525836 -0.000669 0.277001 11 1 0 -1.202489 -2.088400 -0.035096 12 1 0 -0.678383 -1.079658 -1.368668 13 1 0 -1.919601 -0.151609 1.267748 14 6 0 -1.715919 1.150133 -0.332178 15 1 0 -1.325822 1.341283 -1.314212 16 1 0 -2.263594 1.951263 0.127051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315893 0.000000 3 H 1.073614 2.092082 0.000000 4 H 1.073827 2.091124 1.824481 0.000000 5 H 2.072627 1.076761 2.416938 3.041023 0.000000 6 C 2.502036 1.507911 3.483908 2.757911 2.199190 7 H 2.668850 2.142573 3.733169 2.506610 3.058200 8 H 3.292411 2.135552 4.179846 3.662523 2.441887 9 C 3.408667 2.525955 4.307752 3.600436 2.990898 10 C 3.440459 3.101552 4.281792 3.317989 3.778891 11 H 4.374884 3.443863 5.323583 4.469392 3.875191 12 H 3.687450 2.685921 4.402621 4.132254 2.760524 13 H 3.973319 3.778891 4.885429 3.572700 4.600878 14 C 3.495676 3.440458 4.064693 3.464126 3.973319 15 H 3.464126 3.317989 3.829697 3.733713 3.572700 16 H 4.064693 4.281791 4.534530 3.829697 4.885429 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085348 1.752331 0.000000 9 C 1.559999 2.171889 2.169218 0.000000 10 C 2.525955 2.685921 3.443863 1.507911 0.000000 11 H 2.169218 2.554447 2.405771 1.085348 2.135552 12 H 2.171889 3.055079 2.554447 1.084206 2.142573 13 H 2.990898 2.760525 3.875191 2.199190 1.076761 14 C 3.408667 3.687450 4.374884 2.502036 1.315893 15 H 3.600436 4.132254 4.469392 2.757911 2.091124 16 H 4.307752 4.402620 5.323583 3.483908 2.092082 11 12 13 14 15 11 H 0.000000 12 H 1.752331 0.000000 13 H 2.441887 3.058200 0.000000 14 C 3.292411 2.668850 2.072627 0.000000 15 H 3.662523 2.506610 3.041023 1.073827 0.000000 16 H 4.179846 3.733169 2.416938 1.073614 1.824481 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): 4.9393621 2.7873638 2.0166865 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6369596926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689826639 A.U. after 9 cycles Convg = 0.9724D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.87D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.36D-03 1.49D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.71D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.32D-07 5.83D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.36D-10 4.43D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.30D-12 2.26D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001770273 -0.000496713 0.000091099 2 6 0.000399514 0.000110264 0.000148290 3 1 0.000171506 -0.000096902 -0.000000079 4 1 0.000241311 -0.000040052 -0.000020674 5 1 -0.000045112 0.000002623 0.000030263 6 6 -0.000119192 0.000394382 0.000322426 7 1 -0.000039928 0.000076721 -0.000016654 8 1 -0.000033076 0.000049547 0.000086685 9 6 0.000119240 0.000394365 -0.000322432 10 6 -0.000399494 0.000110307 -0.000148289 11 1 0.000033076 0.000049537 -0.000086682 12 1 0.000039937 0.000076720 0.000016655 13 1 0.000045111 0.000002619 -0.000030262 14 6 -0.001770329 -0.000496519 -0.000091098 15 1 -0.000241314 -0.000040025 0.000020671 16 1 -0.000171522 -0.000096876 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770329 RMS 0.000407083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79835 # 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 1.743257 1.144421 0.335067 2 6 0 1.530994 -0.001361 -0.276143 3 1 0 2.297252 1.939445 -0.127118 4 1 0 1.366138 1.337426 1.321907 5 1 0 1.912885 -0.154019 -1.271335 6 6 0 0.723122 -1.140898 0.291686 7 1 0 0.671061 -1.066455 1.372096 8 1 0 1.199595 -2.085201 0.047979 9 6 0 -0.723249 -1.140818 -0.291685 10 6 0 -1.530994 -0.001190 0.276143 11 1 0 -1.199826 -2.085068 -0.047976 12 1 0 -0.671179 -1.066382 -1.372094 13 1 0 -1.912903 -0.153805 1.271335 14 6 0 -1.743130 1.144614 -0.335068 15 1 0 -1.365989 1.337576 -1.321909 16 1 0 -2.297036 1.939700 0.127115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315845 0.000000 3 H 1.073586 2.091910 0.000000 4 H 1.073929 2.091242 1.824575 0.000000 5 H 2.072498 1.076825 2.416519 3.041093 0.000000 6 C 2.503046 1.507857 3.484508 2.759875 2.198295 7 H 2.667022 2.142569 3.731966 2.502857 3.059803 8 H 3.287621 2.134777 4.175319 3.655818 2.445166 9 C 3.420349 2.525909 4.317236 3.620899 2.980384 10 C 3.469383 3.111397 4.310934 3.358406 3.778671 11 H 4.386121 3.442568 5.332216 4.491572 3.861933 12 H 3.692093 2.680475 4.404151 4.145672 2.742253 13 H 3.991177 3.778671 4.905381 3.602560 4.593672 14 C 3.550207 3.469383 4.123067 3.528497 3.991177 15 H 3.528497 3.358406 3.899886 3.801879 3.602559 16 H 4.123067 4.310934 4.601317 3.899886 4.905381 6 7 8 9 10 6 C 0.000000 7 H 1.084222 0.000000 8 H 1.085416 1.752277 0.000000 9 C 1.559586 2.172048 2.168999 0.000000 10 C 2.525908 2.680475 3.442568 1.507857 0.000000 11 H 2.168999 2.560155 2.401339 1.085416 2.134777 12 H 2.172048 3.054863 2.560155 1.084222 2.142569 13 H 2.980384 2.742253 3.861933 2.198295 1.076825 14 C 3.420349 3.692093 4.386121 2.503046 1.315845 15 H 3.620899 4.145672 4.491572 2.759875 2.091242 16 H 4.317236 4.404151 5.332216 3.484508 2.091910 11 12 13 14 15 11 H 0.000000 12 H 1.752277 0.000000 13 H 2.445166 3.059803 0.000000 14 C 3.287621 2.667022 2.072498 0.000000 15 H 3.655818 2.502857 3.041093 1.073929 0.000000 16 H 4.175319 3.731966 2.416519 1.073586 1.824575 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): 4.9740986 2.7392278 1.9988868 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2938017692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690090634 A.U. after 10 cycles Convg = 0.1966D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.85D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.32D-03 1.48D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.57D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.24D-07 5.72D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.90D-10 4.34D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.02D-12 2.08D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001455926 -0.000484819 0.000120414 2 6 0.000316095 0.000175585 0.000123999 3 1 0.000139420 -0.000080361 0.000005326 4 1 0.000209813 -0.000053322 -0.000027665 5 1 -0.000047818 0.000021850 0.000036357 6 6 -0.000079233 0.000324178 0.000216865 7 1 -0.000025573 0.000056530 -0.000014026 8 1 -0.000024732 0.000040252 0.000058705 9 6 0.000079274 0.000324167 -0.000216872 10 6 -0.000316069 0.000175619 -0.000123999 11 1 0.000024730 0.000040243 -0.000058701 12 1 0.000025580 0.000056530 0.000014027 13 1 0.000047818 0.000021846 -0.000036356 14 6 -0.001455980 -0.000484661 -0.000120413 15 1 -0.000209818 -0.000053299 0.000027663 16 1 -0.000139433 -0.000080338 -0.000005324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455980 RMS 0.000339188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11256 # 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 1.770474 1.138313 0.339153 2 6 0 1.535513 -0.001061 -0.275636 3 1 0 2.329863 1.928154 -0.125347 4 1 0 1.407714 1.331069 1.331521 5 1 0 1.904173 -0.153390 -1.275929 6 6 0 0.721644 -1.134949 0.294796 7 1 0 0.665697 -1.054796 1.374621 8 1 0 1.197232 -2.081533 0.057987 9 6 0 -0.721770 -1.134869 -0.294794 10 6 0 -1.535514 -0.000890 0.275636 11 1 0 -1.197463 -2.081400 -0.057984 12 1 0 -0.665814 -1.054724 -1.374620 13 1 0 -1.904190 -0.153177 1.275929 14 6 0 -1.770348 1.138509 -0.339154 15 1 0 -1.407566 1.331223 -1.331523 16 1 0 -2.329649 1.928413 0.125345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 H 1.073557 2.091757 0.000000 4 H 1.074032 2.091377 1.824646 0.000000 5 H 2.072404 1.076893 2.416169 3.041198 0.000000 6 C 2.503943 1.507806 3.485037 2.761654 2.197500 7 H 2.665043 2.142495 3.730595 2.498959 3.061334 8 H 3.282539 2.134034 4.170617 3.648567 2.448843 9 C 3.432277 2.526107 4.327041 3.641491 2.970102 10 C 3.497338 3.120113 4.338564 3.398764 3.776513 11 H 4.396921 3.441561 5.340701 4.512495 3.849774 12 H 3.698909 2.676530 4.408211 4.161097 2.725248 13 H 4.006077 3.776513 4.921658 3.629709 4.584278 14 C 3.605208 3.497338 4.181026 3.595597 4.006077 15 H 3.595597 3.398764 3.972350 3.875256 3.629708 16 H 4.181026 4.338563 4.666251 3.972350 4.921658 6 7 8 9 10 6 C 0.000000 7 H 1.084240 0.000000 8 H 1.085487 1.752211 0.000000 9 C 1.559186 2.172194 2.168685 0.000000 10 C 2.526107 2.676530 3.441561 1.507806 0.000000 11 H 2.168685 2.564691 2.397501 1.085487 2.134034 12 H 2.172194 3.054709 2.564691 1.084240 2.142495 13 H 2.970102 2.725248 3.849774 2.197500 1.076893 14 C 3.432277 3.698909 4.396921 2.503943 1.315806 15 H 3.641491 4.161097 4.512495 2.761654 2.091377 16 H 4.327041 4.408211 5.340701 3.485037 2.091757 11 12 13 14 15 11 H 0.000000 12 H 1.752211 0.000000 13 H 2.448843 3.061334 0.000000 14 C 3.282540 2.665043 2.072404 0.000000 15 H 3.648567 2.498959 3.041198 1.074032 0.000000 16 H 4.170617 3.730595 2.416169 1.073557 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0100824 2.6923319 1.9815052 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9599060713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690308836 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.83D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.27D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.43D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.16D-07 5.54D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.42D-10 4.21D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001179659 -0.000479178 0.000143275 2 6 0.000243778 0.000239630 0.000104237 3 1 0.000112792 -0.000063718 0.000008849 4 1 0.000184411 -0.000067381 -0.000041132 5 1 -0.000052388 0.000041050 0.000048385 6 6 -0.000046623 0.000260543 0.000128895 7 1 -0.000014211 0.000038928 -0.000009512 8 1 -0.000016144 0.000030039 0.000034815 9 6 0.000046657 0.000260537 -0.000128904 10 6 -0.000243746 0.000239657 -0.000104237 11 1 0.000016142 0.000030031 -0.000034811 12 1 0.000014217 0.000038930 0.000009514 13 1 0.000052390 0.000041044 -0.000048384 14 6 -0.001179712 -0.000479051 -0.000143274 15 1 -0.000184418 -0.000067362 0.000041131 16 1 -0.000112803 -0.000063699 -0.000008847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179712 RMS 0.000283150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42669 # 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 1.797463 1.131590 0.344613 2 6 0 1.539122 0.000251 -0.275545 3 1 0 2.361139 1.917397 -0.121474 4 1 0 1.450754 1.321563 1.343353 5 1 0 1.892857 -0.149279 -1.281712 6 6 0 0.720635 -1.129318 0.296719 7 1 0 0.662479 -1.045246 1.376156 8 1 0 1.195361 -2.077568 0.064534 9 6 0 -0.720761 -1.129238 -0.296717 10 6 0 -1.539122 0.000422 0.275545 11 1 0 -1.195591 -2.077435 -0.064532 12 1 0 -0.662595 -1.045174 -1.376154 13 1 0 -1.892873 -0.149067 1.281713 14 6 0 -1.797337 1.131789 -0.344614 15 1 0 -1.450607 1.321722 -1.343354 16 1 0 -2.360926 1.917659 0.121472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 H 1.073527 2.091626 0.000000 4 H 1.074141 2.091532 1.824702 0.000000 5 H 2.072356 1.076968 2.415904 3.041348 0.000000 6 C 2.504706 1.507757 3.485485 2.763210 2.196821 7 H 2.662871 2.142354 3.729020 2.494842 3.062817 8 H 3.277143 2.133344 4.165739 3.640699 2.452994 9 C 3.444430 2.526512 4.337142 3.662203 2.959988 10 C 3.523792 3.127185 4.363995 3.438747 3.771729 11 H 4.407223 3.440925 5.349043 4.531939 3.838988 12 H 3.708265 2.674287 4.415203 4.178924 2.709590 13 H 4.017066 3.771729 4.933136 3.653272 4.571969 14 C 3.660276 3.523792 4.237912 3.665425 4.017066 15 H 3.665425 3.438747 4.046879 3.954275 3.653272 16 H 4.237912 4.363995 4.728311 4.046879 4.933136 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752142 0.000000 9 C 1.558778 2.172305 2.168261 0.000000 10 C 2.526512 2.674287 3.440925 1.507757 0.000000 11 H 2.168261 2.567766 2.394433 1.085565 2.133344 12 H 2.172305 3.054674 2.567766 1.084267 2.142354 13 H 2.959988 2.709590 3.838988 2.196821 1.076968 14 C 3.444430 3.708264 4.407223 2.504706 1.315775 15 H 3.662203 4.178924 4.531939 2.763210 2.091532 16 H 4.337142 4.415203 5.349043 3.485485 2.091626 11 12 13 14 15 11 H 0.000000 12 H 1.752142 0.000000 13 H 2.452994 3.062817 0.000000 14 C 3.277143 2.662871 2.072356 0.000000 15 H 3.640699 2.494842 3.041348 1.074141 0.000000 16 H 4.165739 3.729020 2.415904 1.073527 1.824702 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0468672 2.6472139 1.9647935 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6398641703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690489588 A.U. after 10 cycles Convg = 0.1988D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.80D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.21D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.29D-05 6.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.08D-07 5.30D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.92D-10 4.07D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000942659 -0.000479871 0.000158532 2 6 0.000185964 0.000300760 0.000089746 3 1 0.000091568 -0.000047626 0.000011070 4 1 0.000165490 -0.000082417 -0.000064398 5 1 -0.000058971 0.000060121 0.000069472 6 6 -0.000021798 0.000204305 0.000059608 7 1 -0.000005660 0.000024287 -0.000005067 8 1 -0.000008486 0.000020369 0.000015643 9 6 0.000021826 0.000204307 -0.000059621 10 6 -0.000185922 0.000300776 -0.000089749 11 1 0.000008482 0.000020361 -0.000015637 12 1 0.000005664 0.000024289 0.000005072 13 1 0.000058974 0.000060114 -0.000069469 14 6 -0.000942714 -0.000479768 -0.000158531 15 1 -0.000165499 -0.000082400 0.000064397 16 1 -0.000091576 -0.000047607 -0.000011069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942714 RMS 0.000240250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74074 # 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 1.823889 1.124276 0.351488 2 6 0 1.541582 0.002709 -0.275885 3 1 0 2.390530 1.907434 -0.115397 4 1 0 1.495047 1.308596 1.357428 5 1 0 1.878544 -0.141220 -1.288690 6 6 0 0.720140 -1.124158 0.297351 7 1 0 0.661583 -1.038223 1.376658 8 1 0 1.194143 -2.073370 0.067215 9 6 0 -0.720264 -1.124079 -0.297350 10 6 0 -1.541582 0.002881 0.275885 11 1 0 -1.194373 -2.073237 -0.067212 12 1 0 -0.661698 -1.038151 -1.376656 13 1 0 -1.878560 -0.141010 1.288691 14 6 0 -1.823764 1.124478 -0.351489 15 1 0 -1.494902 1.308761 -1.357429 16 1 0 -2.390318 1.907700 0.115394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073499 2.091518 0.000000 4 H 1.074256 2.091702 1.824748 0.000000 5 H 2.072354 1.077049 2.415726 3.041542 0.000000 6 C 2.505324 1.507713 3.485845 2.764514 2.196269 7 H 2.660513 2.142156 3.727248 2.490500 3.064260 8 H 3.271442 2.132729 4.160708 3.632201 2.457659 9 C 3.456705 2.527066 4.347438 3.682907 2.950013 10 C 3.548188 3.132148 4.386562 3.477894 3.763765 11 H 4.416934 3.440719 5.357200 4.549657 3.829820 12 H 3.720311 2.673861 4.425307 4.199284 2.695377 13 H 4.023360 3.763765 4.938898 3.672507 4.556175 14 C 3.714774 3.548188 4.292905 3.737487 4.023360 15 H 3.737486 3.477894 4.122819 4.038594 3.672507 16 H 4.292905 4.386562 4.786414 4.122819 4.938898 6 7 8 9 10 6 C 0.000000 7 H 1.084305 0.000000 8 H 1.085654 1.752081 0.000000 9 C 1.558343 2.172366 2.167721 0.000000 10 C 2.527066 2.673861 3.440719 1.507713 0.000000 11 H 2.167721 2.569161 2.392295 1.085654 2.132729 12 H 2.172366 3.054801 2.569161 1.084305 2.142156 13 H 2.950013 2.695377 3.829820 2.196269 1.077049 14 C 3.456704 3.720311 4.416934 2.505324 1.315753 15 H 3.682907 4.199284 4.549657 2.764514 2.091702 16 H 4.347438 4.425307 5.357200 3.485845 2.091518 11 12 13 14 15 11 H 0.000000 12 H 1.752081 0.000000 13 H 2.457659 3.064260 0.000000 14 C 3.271442 2.660513 2.072354 0.000000 15 H 3.632201 2.490501 3.041542 1.074256 0.000000 16 H 4.160708 3.727248 2.415726 1.073499 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0839002 2.6045041 1.9490265 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3391466347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690641230 A.U. after 10 cycles Convg = 0.2180D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.78D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.15D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.16D-05 6.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.00D-07 5.00D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.41D-10 3.90D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.07D-12 1.98D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000746050 -0.000484306 0.000166449 2 6 0.000144928 0.000354932 0.000080086 3 1 0.000074844 -0.000033370 0.000013096 4 1 0.000152848 -0.000097516 -0.000098198 5 1 -0.000067005 0.000078085 0.000100717 6 6 -0.000004095 0.000156019 0.000008716 7 1 0.000000617 0.000012879 -0.000003064 8 1 -0.000003131 0.000013220 0.000001585 9 6 0.000004120 0.000156025 -0.000008732 10 6 -0.000144881 0.000354943 -0.000080088 11 1 0.000003126 0.000013212 -0.000001578 12 1 -0.000000614 0.000012882 0.000003070 13 1 0.000067008 0.000078076 -0.000100712 14 6 -0.000746106 -0.000484225 -0.000166447 15 1 -0.000152859 -0.000097501 0.000098198 16 1 -0.000074849 -0.000033353 -0.000013096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746106 RMS 0.000210868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 10.05472 # 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 1.849423 1.116452 0.359630 2 6 0 1.542780 0.006336 -0.276591 3 1 0 2.417622 1.898441 -0.107262 4 1 0 1.540162 1.292198 1.373410 5 1 0 1.861206 -0.129132 -1.296624 6 6 0 0.720147 -1.119575 0.296718 7 1 0 0.662951 -1.033903 1.376169 8 1 0 1.193649 -2.069008 0.065998 9 6 0 -0.720271 -1.119495 -0.296716 10 6 0 -1.542780 0.006508 0.276591 11 1 0 -1.193879 -2.068875 -0.065996 12 1 0 -0.663066 -1.033831 -1.376167 13 1 0 -1.861220 -0.128924 1.296624 14 6 0 -1.849299 1.116657 -0.359631 15 1 0 -1.540019 1.292367 -1.373411 16 1 0 -2.417411 1.898709 0.107260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315736 0.000000 3 H 1.073473 2.091430 0.000000 4 H 1.074374 2.091877 1.824790 0.000000 5 H 2.072389 1.077133 2.415623 3.041764 0.000000 6 C 2.505801 1.507675 3.486121 2.765563 2.195844 7 H 2.658024 2.141917 3.725329 2.486011 3.065656 8 H 3.265488 2.132209 4.155572 3.623134 2.462821 9 C 3.468945 2.527707 4.357775 3.703396 2.940180 10 C 3.570142 3.134755 4.405852 3.515756 3.752402 11 H 4.425964 3.440953 5.365095 4.565488 3.822381 12 H 3.734877 2.675215 4.438353 4.221942 2.682677 13 H 4.024648 3.752402 4.938582 3.687124 4.536672 14 C 3.768008 3.570141 4.345284 3.810865 4.024648 15 H 3.810865 3.515756 4.199212 4.127050 3.687124 16 H 4.345284 4.405852 4.839790 4.199212 4.938582 6 7 8 9 10 6 C 0.000000 7 H 1.084355 0.000000 8 H 1.085753 1.752036 0.000000 9 C 1.557872 2.172366 2.167078 0.000000 10 C 2.527707 2.675215 3.440953 1.507675 0.000000 11 H 2.167078 2.568818 2.391175 1.085753 2.132209 12 H 2.172366 3.055106 2.568818 1.084355 2.141917 13 H 2.940180 2.682677 3.822381 2.195844 1.077133 14 C 3.468945 3.734877 4.425964 2.505801 1.315736 15 H 3.703396 4.221942 4.565488 2.765563 2.091877 16 H 4.357775 4.438353 5.365095 3.486121 2.091430 11 12 13 14 15 11 H 0.000000 12 H 1.752036 0.000000 13 H 2.462821 3.065656 0.000000 14 C 3.265488 2.658024 2.072389 0.000000 15 H 3.623134 2.486011 3.041764 1.074374 0.000000 16 H 4.155572 3.725329 2.415623 1.073473 1.824790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1207068 2.5647066 1.9344044 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0622679547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690771344 A.U. after 10 cycles Convg = 0.2476D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.75D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.07D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.04D-05 5.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 9.29D-08 4.89D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.91D-10 3.69D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.76D-12 2.03D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589896 -0.000488197 0.000168548 2 6 0.000119694 0.000397259 0.000074058 3 1 0.000061586 -0.000022250 0.000015924 4 1 0.000144664 -0.000110953 -0.000139646 5 1 -0.000075196 0.000093281 0.000139424 6 6 0.000007862 0.000115954 -0.000025574 7 1 0.000005281 0.000004708 -0.000005110 8 1 -0.000000958 0.000010150 -0.000007456 9 6 -0.000007842 0.000115960 0.000025558 10 6 -0.000119645 0.000397272 -0.000074059 11 1 0.000000954 0.000010144 0.000007464 12 1 -0.000005279 0.000004711 0.000005113 13 1 0.000075201 0.000093270 -0.000139420 14 6 -0.000589951 -0.000488135 -0.000168546 15 1 -0.000144679 -0.000110940 0.000139649 16 1 -0.000061590 -0.000022234 -0.000015926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589951 RMS 0.000193415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 10.36866 # 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 1.873885 1.108220 0.368732 2 6 0 1.542776 0.011026 -0.277531 3 1 0 2.442343 1.890423 -0.097439 4 1 0 1.585603 1.272741 1.390663 5 1 0 1.841202 -0.113382 -1.305075 6 6 0 0.720585 -1.115574 0.294985 7 1 0 0.666274 -1.032121 1.374818 8 1 0 1.193833 -2.064534 0.061300 9 6 0 -0.720709 -1.115495 -0.294983 10 6 0 -1.542775 0.011197 0.277531 11 1 0 -1.194062 -2.064401 -0.061297 12 1 0 -0.666388 -1.032049 -1.374817 13 1 0 -1.841215 -0.113176 1.305075 14 6 0 -1.873762 1.108427 -0.368734 15 1 0 -1.585461 1.272915 -1.390665 16 1 0 -2.442133 1.890694 0.097437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315722 0.000000 3 H 1.073453 2.091360 0.000000 4 H 1.074485 2.092040 1.824824 0.000000 5 H 2.072441 1.077210 2.415572 3.041985 0.000000 6 C 2.506152 1.507647 3.486325 2.766372 2.195532 7 H 2.655483 2.141652 3.723335 2.481492 3.066980 8 H 3.259348 2.131787 4.150380 3.613598 2.468413 9 C 3.480997 2.528383 4.368004 3.723459 2.930513 10 C 3.589616 3.135079 4.421906 3.552084 3.737842 11 H 4.434270 3.441575 5.372651 4.579437 3.816581 12 H 3.751494 2.678143 4.453846 4.246340 2.671483 13 H 4.021258 3.737842 4.932577 3.697454 4.513655 14 C 3.819518 3.589616 4.394756 3.884544 4.021258 15 H 3.884544 3.552084 4.275155 4.217989 3.697454 16 H 4.394756 4.421906 4.888361 4.275155 4.932577 6 7 8 9 10 6 C 0.000000 7 H 1.084415 0.000000 8 H 1.085862 1.752007 0.000000 9 C 1.557367 2.172305 2.166353 0.000000 10 C 2.528383 2.678143 3.441575 1.507647 0.000000 11 H 2.166353 2.566881 2.391040 1.085862 2.131787 12 H 2.172305 3.055566 2.566881 1.084415 2.141652 13 H 2.930513 2.671483 3.816581 2.195532 1.077210 14 C 3.480997 3.751493 4.434270 2.506152 1.315722 15 H 3.723459 4.246340 4.579437 2.766372 2.092040 16 H 4.368004 4.453845 5.372651 3.486325 2.091360 11 12 13 14 15 11 H 0.000000 12 H 1.752007 0.000000 13 H 2.468413 3.066980 0.000000 14 C 3.259348 2.655483 2.072441 0.000000 15 H 3.613599 2.481492 3.041985 1.074485 0.000000 16 H 4.150380 3.723335 2.415572 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1571399 2.5279596 1.9209565 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8108895477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690886031 A.U. after 10 cycles Convg = 0.2634D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.72D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.99D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 9.28D-06 5.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 8.58D-08 4.79D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.43D-10 3.47D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.48D-12 2.06D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470776 -0.000487970 0.000166006 2 6 0.000106765 0.000424819 0.000070752 3 1 0.000050847 -0.000014862 0.000019656 4 1 0.000138628 -0.000120719 -0.000181993 5 1 -0.000081611 0.000104026 0.000179484 6 6 0.000015671 0.000084182 -0.000046368 7 1 0.000008780 -0.000000605 -0.000010760 8 1 -0.000001660 0.000011089 -0.000012255 9 6 -0.000015654 0.000084189 0.000046363 10 6 -0.000106720 0.000424828 -0.000070745 11 1 0.000001660 0.000011088 0.000012256 12 1 -0.000008779 -0.000000606 0.000010757 13 1 0.000081619 0.000104016 -0.000179479 14 6 -0.000470833 -0.000487909 -0.000166008 15 1 -0.000138644 -0.000120703 0.000181996 16 1 -0.000050843 -0.000014860 -0.000019662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487970 RMS 0.000184156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68279 # 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 1.897311 1.099663 0.378446 2 6 0 1.541759 0.016596 -0.278548 3 1 0 2.464958 1.883231 -0.086381 4 1 0 1.631052 1.250759 1.408496 5 1 0 1.819079 -0.094587 -1.313561 6 6 0 0.721350 -1.112073 0.292400 7 1 0 0.671098 -1.032455 1.372785 8 1 0 1.194559 -2.059963 0.053817 9 6 0 -0.721474 -1.111994 -0.292398 10 6 0 -1.541757 0.016767 0.278548 11 1 0 -1.194788 -2.059830 -0.053814 12 1 0 -0.671213 -1.032383 -1.372783 13 1 0 -1.819090 -0.094383 1.313561 14 6 0 -1.897189 1.099873 -0.378447 15 1 0 -1.630913 1.250939 -1.408498 16 1 0 -2.464748 1.883505 0.086378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.073436 2.091303 0.000000 4 H 1.074583 2.092188 1.824850 0.000000 5 H 2.072496 1.077275 2.415552 3.042188 0.000000 6 C 2.506405 1.507629 3.486472 2.766985 2.195313 7 H 2.652968 2.141368 3.721333 2.477066 3.068210 8 H 3.253072 2.131457 4.145159 3.603687 2.474358 9 C 3.492777 2.529057 4.378031 3.742996 2.921010 10 C 3.606915 3.133437 4.435157 3.586954 3.720542 11 H 4.441883 3.442491 5.379826 4.591702 3.812157 12 H 3.769581 2.682341 4.471152 4.271847 2.661677 13 H 4.013954 3.720542 4.921773 3.704308 4.487543 14 C 3.869253 3.606915 4.441540 3.957830 4.013953 15 H 3.957830 3.586953 4.350165 4.309973 3.704308 16 H 4.441540 4.435157 4.932732 4.350165 4.921773 6 7 8 9 10 6 C 0.000000 7 H 1.084480 0.000000 8 H 1.085976 1.751987 0.000000 9 C 1.556833 2.172192 2.165570 0.000000 10 C 2.529057 2.682341 3.442491 1.507629 0.000000 11 H 2.165570 2.563633 2.391771 1.085976 2.131457 12 H 2.172192 3.056132 2.563633 1.084480 2.141368 13 H 2.921010 2.661677 3.812157 2.195312 1.077275 14 C 3.492777 3.769581 4.441883 2.506405 1.315710 15 H 3.742996 4.271847 4.591702 2.766985 2.092188 16 H 4.378031 4.471152 5.379826 3.486472 2.091303 11 12 13 14 15 11 H 0.000000 12 H 1.751987 0.000000 13 H 2.474358 3.068210 0.000000 14 C 3.253072 2.652968 2.072496 0.000000 15 H 3.603687 2.477066 3.042188 1.074583 0.000000 16 H 4.145159 3.721333 2.415552 1.073436 1.824850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1934476 2.4939942 1.9085364 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5833076702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690989690 A.U. after 10 cycles Convg = 0.2626D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.68D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.90D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 8.26D-06 5.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 7.91D-08 4.68D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.97D-10 3.24D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.21D-12 2.05D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382407 -0.000483550 0.000159846 2 6 0.000101869 0.000439324 0.000069790 3 1 0.000042248 -0.000010689 0.000023652 4 1 0.000132497 -0.000126129 -0.000220151 5 1 -0.000084987 0.000109958 0.000215811 6 6 0.000020569 0.000060270 -0.000057472 7 1 0.000011300 -0.000003727 -0.000018023 8 1 -0.000004013 0.000014507 -0.000014087 9 6 -0.000020555 0.000060278 0.000057465 10 6 -0.000101823 0.000439332 -0.000069781 11 1 0.000004015 0.000014506 0.000014089 12 1 -0.000011300 -0.000003728 0.000018019 13 1 0.000084996 0.000109948 -0.000215805 14 6 -0.000382465 -0.000483498 -0.000159848 15 1 -0.000132514 -0.000126113 0.000220154 16 1 -0.000042243 -0.000010689 -0.000023659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483550 RMS 0.000179395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.99696 # 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 1.919853 1.090838 0.388458 2 6 0 1.539963 0.022853 -0.279493 3 1 0 2.485890 1.876649 -0.074506 4 1 0 1.676324 1.226790 1.426299 5 1 0 1.795413 -0.073412 -1.321657 6 6 0 0.722335 -1.108948 0.289217 7 1 0 0.676968 -1.034405 1.370245 8 1 0 1.195671 -2.055286 0.044292 9 6 0 -0.722458 -1.108869 -0.289215 10 6 0 -1.539961 0.023024 0.279493 11 1 0 -1.195899 -2.055153 -0.044289 12 1 0 -0.677083 -1.034332 -1.370244 13 1 0 -1.795422 -0.073211 1.321657 14 6 0 -1.919732 1.091051 -0.388459 15 1 0 -1.676188 1.226975 -1.426301 16 1 0 -2.485682 1.876925 0.074503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.073421 2.091257 0.000000 4 H 1.074665 2.092316 1.824864 0.000000 5 H 2.072548 1.077324 2.415551 3.042363 0.000000 6 C 2.506583 1.507621 3.486576 2.767440 2.195164 7 H 2.650533 2.141073 3.719373 2.472824 3.069326 8 H 3.246688 2.131205 4.139914 3.593466 2.480591 9 C 3.504249 2.529711 4.387815 3.761974 2.911664 10 C 3.622486 3.130239 4.446202 3.620594 3.701041 11 H 4.448870 3.443599 5.386609 4.602548 3.808795 12 H 3.788595 2.687502 4.489671 4.297889 2.653105 13 H 4.003640 3.701041 4.907225 3.708635 4.458835 14 C 3.917398 3.622486 4.486116 4.030309 4.003640 15 H 4.030309 3.620594 4.424062 4.401893 3.708635 16 H 4.486116 4.446202 4.973805 4.424062 4.907225 6 7 8 9 10 6 C 0.000000 7 H 1.084545 0.000000 8 H 1.086089 1.751971 0.000000 9 C 1.556281 2.172038 2.164753 0.000000 10 C 2.529711 2.687502 3.443599 1.507621 0.000000 11 H 2.164753 2.559388 2.393211 1.086089 2.131205 12 H 2.172038 3.056752 2.559388 1.084545 2.141073 13 H 2.911664 2.653105 3.808795 2.195164 1.077324 14 C 3.504249 3.788595 4.448870 2.506583 1.315700 15 H 3.761974 4.297889 4.602548 2.767440 2.092316 16 H 4.387815 4.489671 5.386609 3.486576 2.091257 11 12 13 14 15 11 H 0.000000 12 H 1.751971 0.000000 13 H 2.480591 3.069326 0.000000 14 C 3.246688 2.650533 2.072548 0.000000 15 H 3.593466 2.472824 3.042363 1.074665 0.000000 16 H 4.139914 3.719374 2.415550 1.073421 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2300904 2.4623596 1.8969224 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3761832527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691085066 A.U. after 10 cycles Convg = 0.2508D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.65D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.81D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.36D-06 5.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 7.30D-08 4.58D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.55D-10 3.00D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.98D-12 2.02D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317168 -0.000475772 0.000150825 2 6 0.000101685 0.000443833 0.000070801 3 1 0.000035518 -0.000008683 0.000027174 4 1 0.000125178 -0.000127317 -0.000251091 5 1 -0.000084932 0.000111551 0.000245470 6 6 0.000023428 0.000043053 -0.000062280 7 1 0.000012925 -0.000005348 -0.000024962 8 1 -0.000006786 0.000018651 -0.000014147 9 6 -0.000023415 0.000043061 0.000062272 10 6 -0.000101638 0.000443840 -0.000070792 11 1 0.000006788 0.000018650 0.000014149 12 1 -0.000012925 -0.000005348 0.000024958 13 1 0.000084940 0.000111541 -0.000245463 14 6 -0.000317226 -0.000475725 -0.000150827 15 1 -0.000125195 -0.000127302 0.000251095 16 1 -0.000035512 -0.000008684 -0.000027182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475772 RMS 0.000176381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 11.31112 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941717 1.081771 0.398537 2 6 0 1.537607 0.029635 -0.280256 3 1 0 2.505593 1.870458 -0.062135 4 1 0 1.721376 1.201265 1.443630 5 1 0 1.770685 -0.050418 -1.329049 6 6 0 0.723453 -1.106074 0.285647 7 1 0 0.683506 -1.037516 1.367347 8 1 0 1.197030 -2.050482 0.033358 9 6 0 -0.723576 -1.105994 -0.285645 10 6 0 -1.537604 0.029806 0.280256 11 1 0 -1.197257 -2.050349 -0.033356 12 1 0 -0.683621 -1.037442 -1.367346 13 1 0 -1.770690 -0.050220 1.329049 14 6 0 -1.941597 1.081986 -0.398538 15 1 0 -1.721242 1.201454 -1.443631 16 1 0 -2.505385 1.870736 0.062133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.073407 2.091220 0.000000 4 H 1.074732 2.092431 1.824869 0.000000 5 H 2.072597 1.077358 2.415559 3.042514 0.000000 6 C 2.506707 1.507623 3.486648 2.767777 2.195073 7 H 2.648219 2.140770 3.717490 2.468832 3.070321 8 H 3.240204 2.131017 4.134637 3.582968 2.487064 9 C 3.515425 2.530342 4.397358 3.780427 2.902459 10 C 3.636797 3.125875 4.455634 3.653314 3.679819 11 H 4.455319 3.444819 5.393019 4.612255 3.806209 12 H 3.808124 2.693376 4.508940 4.324049 2.645619 13 H 3.991143 3.679819 4.889887 3.711316 4.427959 14 C 3.964272 3.636797 4.529056 4.101850 3.991143 15 H 4.101850 3.653314 4.496914 4.493094 3.711316 16 H 4.529056 4.455634 5.012519 4.496914 4.889887 6 7 8 9 10 6 C 0.000000 7 H 1.084607 0.000000 8 H 1.086200 1.751951 0.000000 9 C 1.555721 2.171855 2.163919 0.000000 10 C 2.530342 2.693376 3.444819 1.507623 0.000000 11 H 2.163919 2.554422 2.395216 1.086200 2.131017 12 H 2.171855 3.057382 2.554422 1.084607 2.140770 13 H 2.902459 2.645619 3.806209 2.195073 1.077358 14 C 3.515425 3.808124 4.455319 2.506707 1.315696 15 H 3.780427 4.324049 4.612255 2.767777 2.092431 16 H 4.397358 4.508940 5.393019 3.486648 2.091220 11 12 13 14 15 11 H 0.000000 12 H 1.751951 0.000000 13 H 2.487064 3.070321 0.000000 14 C 3.240204 2.648219 2.072597 0.000000 15 H 3.582968 2.468832 3.042514 1.074732 0.000000 16 H 4.134637 3.717490 2.415559 1.073407 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2676000 2.4325570 1.8858776 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1854852331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691173796 A.U. after 10 cycles Convg = 0.2403D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.62D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.72D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.57D-06 5.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 6.73D-08 4.48D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.16D-10 2.83D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.76D-12 1.96D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267089 -0.000466454 0.000139350 2 6 0.000104381 0.000442209 0.000073527 3 1 0.000030398 -0.000007917 0.000029845 4 1 0.000116496 -0.000125264 -0.000275074 5 1 -0.000081897 0.000109880 0.000268572 6 6 0.000024807 0.000031083 -0.000063201 7 1 0.000013775 -0.000006008 -0.000030581 8 1 -0.000009269 0.000022444 -0.000013254 9 6 -0.000024795 0.000031089 0.000063192 10 6 -0.000104334 0.000442215 -0.000073518 11 1 0.000009272 0.000022444 0.000013256 12 1 -0.000013776 -0.000006009 0.000030577 13 1 0.000081905 0.000109870 -0.000268563 14 6 -0.000267147 -0.000466411 -0.000139352 15 1 -0.000116514 -0.000125250 0.000275079 16 1 -0.000030392 -0.000007920 -0.000029855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466454 RMS 0.000173853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 11.62525 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.963091 1.072471 0.408530 2 6 0 1.534864 0.036822 -0.280756 3 1 0 2.524446 1.864477 -0.049487 4 1 0 1.766218 1.174487 1.460196 5 1 0 1.745248 -0.026015 -1.335525 6 6 0 0.724642 -1.103348 0.281844 7 1 0 0.690438 -1.041438 1.364201 8 1 0 1.198532 -2.045527 0.021485 9 6 0 -0.724765 -1.103268 -0.281843 10 6 0 -1.534860 0.036993 0.280756 11 1 0 -1.198759 -2.045394 -0.021482 12 1 0 -0.690554 -1.041363 -1.364199 13 1 0 -1.745251 -0.025819 1.335525 14 6 0 -1.962972 1.072688 -0.408531 15 1 0 -1.766087 1.174681 -1.460197 16 1 0 -2.524239 1.864757 0.049485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315698 0.000000 3 H 1.073393 2.091191 0.000000 4 H 1.074787 2.092538 1.824867 0.000000 5 H 2.072644 1.077381 2.415575 3.042646 0.000000 6 C 2.506790 1.507636 3.486698 2.768018 2.195033 7 H 2.646047 2.140463 3.715702 2.465124 3.071193 8 H 3.233615 2.130880 4.129312 3.572204 2.493753 9 C 3.526333 2.530954 4.406685 3.798402 2.893386 10 C 3.650233 3.120656 4.463936 3.685387 3.657245 11 H 4.461310 3.446091 5.399086 4.621048 3.804179 12 H 3.827884 2.699781 4.528642 4.350048 2.639107 13 H 3.977106 3.657245 4.870503 3.713044 4.395236 14 C 4.010183 3.650233 4.570861 4.172453 3.977105 15 H 4.172452 3.685387 4.568872 4.583216 3.713043 16 H 4.570861 4.463936 5.049655 4.568873 4.870503 6 7 8 9 10 6 C 0.000000 7 H 1.084665 0.000000 8 H 1.086306 1.751925 0.000000 9 C 1.555160 2.171654 2.163083 0.000000 10 C 2.530954 2.699781 3.446091 1.507636 0.000000 11 H 2.163083 2.548943 2.397675 1.086306 2.130880 12 H 2.171654 3.057990 2.548943 1.084665 2.140463 13 H 2.893386 2.639107 3.804179 2.195032 1.077381 14 C 3.526333 3.827884 4.461310 2.506790 1.315698 15 H 3.798402 4.350048 4.621048 2.768018 2.092538 16 H 4.406685 4.528642 5.399086 3.486698 2.091191 11 12 13 14 15 11 H 0.000000 12 H 1.751925 0.000000 13 H 2.493753 3.071193 0.000000 14 C 3.233615 2.646047 2.072644 0.000000 15 H 3.572205 2.465124 3.042646 1.074787 0.000000 16 H 4.129312 3.715702 2.415575 1.073393 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3064603 2.4041660 1.8752044 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0076975065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691256729 A.U. after 10 cycles Convg = 0.2369D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.59D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.67D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.33D-06 5.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 6.22D-08 4.50D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.81D-10 2.85D-06. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225760 -0.000456369 0.000125758 2 6 0.000109089 0.000436882 0.000077520 3 1 0.000026475 -0.000007775 0.000031624 4 1 0.000106623 -0.000120848 -0.000293571 5 1 -0.000076555 0.000105885 0.000286431 6 6 0.000025131 0.000022755 -0.000061673 7 1 0.000014004 -0.000006059 -0.000034736 8 1 -0.000011250 0.000025504 -0.000011844 9 6 -0.000025120 0.000022760 0.000061664 10 6 -0.000109042 0.000436887 -0.000077511 11 1 0.000011253 0.000025504 0.000011846 12 1 -0.000014005 -0.000006059 0.000034732 13 1 0.000076563 0.000105877 -0.000286422 14 6 -0.000225817 -0.000456330 -0.000125760 15 1 -0.000106640 -0.000120835 0.000293575 16 1 -0.000026468 -0.000007778 -0.000031634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456369 RMS 0.000171290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 11.93936 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984119 1.062940 0.418337 2 6 0 1.531859 0.044333 -0.280941 3 1 0 2.542731 1.858575 -0.036703 4 1 0 1.810871 1.146665 1.475807 5 1 0 1.719359 -0.000492 -1.340945 6 6 0 0.725860 -1.100693 0.277916 7 1 0 0.697577 -1.045921 1.360881 8 1 0 1.200106 -2.040403 0.008999 9 6 0 -0.725982 -1.100613 -0.277915 10 6 0 -1.531855 0.044503 0.280941 11 1 0 -1.200333 -2.040269 -0.008996 12 1 0 -0.697693 -1.045846 -1.360880 13 1 0 -1.719359 -0.000299 1.340945 14 6 0 -1.984001 1.063159 -0.418339 15 1 0 -1.810744 1.146864 -1.475808 16 1 0 -2.542524 1.858857 0.036701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315708 0.000000 3 H 1.073380 2.091169 0.000000 4 H 1.074833 2.092641 1.824862 0.000000 5 H 2.072694 1.077393 2.415598 3.042767 0.000000 6 C 2.506839 1.507661 3.486728 2.768178 2.195039 7 H 2.644026 2.140154 3.714019 2.461720 3.071942 8 H 3.226913 2.130785 4.123925 3.561174 2.500642 9 C 3.537001 2.531552 4.415819 3.815943 2.884440 10 C 3.663081 3.114812 4.471465 3.717026 3.633583 11 H 4.466907 3.447375 5.404839 4.629097 3.802550 12 H 3.847688 2.706596 4.548566 4.375705 2.633497 13 H 3.961999 3.633584 4.849612 3.714330 4.360885 14 C 4.055367 3.663081 4.611901 4.242148 3.961998 15 H 4.242147 3.717026 4.640075 4.672058 3.714329 16 H 4.611901 4.471465 5.085785 4.640075 4.849612 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086407 1.751889 0.000000 9 C 1.554604 2.171443 2.162254 0.000000 10 C 2.531553 2.706596 3.447375 1.507661 0.000000 11 H 2.162254 2.543100 2.400507 1.086407 2.130785 12 H 2.171443 3.058556 2.543099 1.084718 2.140154 13 H 2.884440 2.633497 3.802550 2.195039 1.077393 14 C 3.537001 3.847688 4.466907 2.506839 1.315708 15 H 3.815943 4.375705 4.629097 2.768178 2.092641 16 H 4.415819 4.548566 5.404839 3.486728 2.091169 11 12 13 14 15 11 H 0.000000 12 H 1.751889 0.000000 13 H 2.500642 3.071942 0.000000 14 C 3.226913 2.644026 2.072694 0.000000 15 H 3.561174 2.461720 3.042767 1.074833 0.000000 16 H 4.123925 3.714019 2.415599 1.073380 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3470615 2.3768764 1.8647574 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8401333789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691334127 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.74D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.32D-06 5.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.75D-08 4.45D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.48D-10 2.85D-06. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188857 -0.000445254 0.000110353 2 6 0.000115274 0.000428876 0.000082163 3 1 0.000023294 -0.000007891 0.000032597 4 1 0.000095531 -0.000114700 -0.000308154 5 1 -0.000069462 0.000100145 0.000300401 6 6 0.000024656 0.000016722 -0.000058433 7 1 0.000013746 -0.000005696 -0.000037636 8 1 -0.000012738 0.000027780 -0.000010103 9 6 -0.000024642 0.000016692 0.000058429 10 6 -0.000115222 0.000428878 -0.000082150 11 1 0.000012742 0.000027790 0.000010106 12 1 -0.000013751 -0.000005692 0.000037624 13 1 0.000069468 0.000100141 -0.000300393 14 6 -0.000188925 -0.000445200 -0.000110354 15 1 -0.000095544 -0.000114691 0.000308152 16 1 -0.000023284 -0.000007902 -0.000032602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445254 RMS 0.000168452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31457 NET REACTION COORDINATE UP TO THIS POINT = 12.25392 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004938 1.053162 0.427909 2 6 0 1.528686 0.052117 -0.280775 3 1 0 2.560686 1.852644 -0.023854 4 1 0 1.855415 1.117903 1.490361 5 1 0 1.693170 0.025982 -1.345221 6 6 0 0.727080 -1.098049 0.273931 7 1 0 0.704802 -1.050792 1.357439 8 1 0 1.201708 -2.035085 -0.003886 9 6 0 -0.727202 -1.097969 -0.273929 10 6 0 -1.528680 0.052287 0.280775 11 1 0 -1.201934 -2.034951 0.003888 12 1 0 -0.704919 -1.050716 -1.357438 13 1 0 -1.693168 0.026172 1.345221 14 6 0 -2.004821 1.053384 -0.427911 15 1 0 -1.855290 1.118107 -1.490363 16 1 0 -2.560480 1.852929 0.023851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315728 0.000000 3 H 1.073367 2.091155 0.000000 4 H 1.074874 2.092743 1.824856 0.000000 5 H 2.072749 1.077397 2.415635 3.042884 0.000000 6 C 2.506858 1.507698 3.486743 2.768264 2.195092 7 H 2.642159 2.139845 3.712441 2.458621 3.072570 8 H 3.220076 2.130726 4.118453 3.549851 2.507731 9 C 3.547468 2.532148 4.424801 3.833108 2.875610 10 C 3.675575 3.108508 4.478504 3.748431 3.608999 11 H 4.472166 3.448648 5.410312 4.636537 3.801207 12 H 3.867440 2.713749 4.568602 4.400929 2.628737 13 H 3.946157 3.608999 4.827591 3.715559 4.325016 14 C 4.100073 3.675575 4.652519 4.311073 3.946157 15 H 4.311073 3.748430 4.710737 4.759627 3.715559 16 H 4.652519 4.478504 5.121388 4.710737 4.827591 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.086503 1.751842 0.000000 9 C 1.554055 2.171226 2.161436 0.000000 10 C 2.532148 2.713749 3.448648 1.507698 0.000000 11 H 2.161436 2.536989 2.403655 1.086503 2.130726 12 H 2.171226 3.059063 2.536988 1.084767 2.139845 13 H 2.875610 2.628737 3.801207 2.195092 1.077397 14 C 3.547468 3.867440 4.472166 2.506858 1.315728 15 H 3.833108 4.400929 4.636537 2.768264 2.092743 16 H 4.424801 4.568602 5.410312 3.486743 2.091155 11 12 13 14 15 11 H 0.000000 12 H 1.751842 0.000000 13 H 2.507731 3.072570 0.000000 14 C 3.220076 2.642159 2.072749 0.000000 15 H 3.549851 2.458621 3.042884 1.074874 0.000000 16 H 4.118453 3.712441 2.415635 1.073367 1.824856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3897889 2.3504183 1.8544127 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6804322590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691405889 A.U. after 10 cycles Convg = 0.2492D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.53D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.80D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.31D-06 5.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.32D-08 4.19D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.18D-10 2.83D-06. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152186 -0.000433396 0.000092764 2 6 0.000123473 0.000419335 0.000087268 3 1 0.000020509 -0.000008080 0.000032881 4 1 0.000083434 -0.000107254 -0.000320731 5 1 -0.000060950 0.000093131 0.000312308 6 6 0.000023555 0.000011853 -0.000053732 7 1 0.000013103 -0.000005032 -0.000039604 8 1 -0.000013878 0.000029427 -0.000008052 9 6 -0.000023542 0.000011821 0.000053728 10 6 -0.000123422 0.000419338 -0.000087253 11 1 0.000013883 0.000029438 0.000008055 12 1 -0.000013109 -0.000005027 0.000039592 13 1 0.000060956 0.000093129 -0.000312300 14 6 -0.000152253 -0.000433344 -0.000092765 15 1 -0.000083447 -0.000107247 0.000320729 16 1 -0.000020498 -0.000008092 -0.000032887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433396 RMS 0.000165526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 12.56817 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025577 1.043161 0.437173 2 6 0 1.525427 0.060112 -0.280233 3 1 0 2.578429 1.846624 -0.011039 4 1 0 1.899739 1.088385 1.503729 5 1 0 1.666906 0.053180 -1.348273 6 6 0 0.728280 -1.095377 0.269954 7 1 0 0.711998 -1.055900 1.353924 8 1 0 1.203298 -2.029574 -0.016961 9 6 0 -0.728401 -1.095296 -0.269952 10 6 0 -1.525420 0.060282 0.280233 11 1 0 -1.203523 -2.029441 0.016963 12 1 0 -0.712115 -1.055823 -1.353923 13 1 0 -1.666900 0.053367 1.348273 14 6 0 -2.025461 1.043385 -0.437174 15 1 0 -1.899618 1.088594 -1.503731 16 1 0 -2.578224 1.846910 0.011036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073356 2.091149 0.000000 4 H 1.074906 2.092840 1.824848 0.000000 5 H 2.072806 1.077392 2.415680 3.042988 0.000000 6 C 2.506847 1.507748 3.486743 2.768273 2.195190 7 H 2.640451 2.139538 3.710975 2.455835 3.073074 8 H 3.213110 2.130697 4.112898 3.538248 2.514994 9 C 3.557727 2.532749 4.433628 3.849874 2.866928 10 C 3.687854 3.101902 4.485247 3.779637 3.583718 11 H 4.477113 3.449888 5.415517 4.643441 3.800072 12 H 3.886993 2.721160 4.588596 4.425560 2.624816 13 H 3.929909 3.583718 4.804823 3.717034 4.287847 14 C 4.144321 3.687853 4.692823 4.379078 3.929909 15 H 4.379078 3.779636 4.780758 4.845609 3.717034 16 H 4.692824 4.485247 5.156701 4.780758 4.804822 6 7 8 9 10 6 C 0.000000 7 H 1.084812 0.000000 8 H 1.086594 1.751783 0.000000 9 C 1.553518 2.171008 2.160635 0.000000 10 C 2.532749 2.721160 3.449888 1.507748 0.000000 11 H 2.160635 2.530705 2.407060 1.086594 2.130697 12 H 2.171008 3.059499 2.530704 1.084812 2.139538 13 H 2.866928 2.624816 3.800072 2.195190 1.077392 14 C 3.557727 3.886992 4.477113 2.506847 1.315753 15 H 3.849874 4.425560 4.643441 2.768272 2.092840 16 H 4.433628 4.588596 5.415517 3.486743 2.091149 11 12 13 14 15 11 H 0.000000 12 H 1.751783 0.000000 13 H 2.514993 3.073073 0.000000 14 C 3.213111 2.640450 2.072806 0.000000 15 H 3.538248 2.455835 3.042988 1.074906 0.000000 16 H 4.112898 3.710975 2.415680 1.073356 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4348184 2.3246873 1.8441158 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5275274011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691471258 A.U. after 10 cycles Convg = 0.2500D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.54D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.86D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.69D-06 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.93D-08 4.10D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.91D-10 2.80D-06. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114896 -0.000417710 0.000073434 2 6 0.000132358 0.000405568 0.000091760 3 1 0.000017865 -0.000008208 0.000032384 4 1 0.000070030 -0.000098129 -0.000329272 5 1 -0.000051137 0.000084542 0.000320110 6 6 0.000021855 0.000007751 -0.000047686 7 1 0.000012101 -0.000004122 -0.000040529 8 1 -0.000014604 0.000030294 -0.000005767 9 6 -0.000021844 0.000007714 0.000047682 10 6 -0.000132308 0.000405574 -0.000091745 11 1 0.000014609 0.000030309 0.000005769 12 1 -0.000012100 -0.000004119 0.000040512 13 1 0.000051139 0.000084543 -0.000320097 14 6 -0.000114966 -0.000417661 -0.000073439 15 1 -0.000070044 -0.000098121 0.000329278 16 1 -0.000017851 -0.000008224 -0.000032394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417710 RMS 0.000161488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 12.88238 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046129 1.032928 0.446100 2 6 0 1.522159 0.068278 -0.279297 3 1 0 2.596131 1.840437 0.001695 4 1 0 1.943875 1.058196 1.515861 5 1 0 1.640705 0.080967 -1.350060 6 6 0 0.729443 -1.092632 0.266034 7 1 0 0.719078 -1.061117 1.350378 8 1 0 1.204848 -2.023859 -0.030072 9 6 0 -0.729564 -1.092551 -0.266032 10 6 0 -1.522152 0.068447 0.279297 11 1 0 -1.205072 -2.023725 0.030075 12 1 0 -0.719196 -1.061039 -1.350377 13 1 0 -1.640697 0.081151 1.350060 14 6 0 -2.046014 1.033155 -0.446101 15 1 0 -1.943756 1.058410 -1.515862 16 1 0 -2.595927 1.840725 -0.001697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 1.073344 2.091152 0.000000 4 H 1.074934 2.092935 1.824839 0.000000 5 H 2.072869 1.077380 2.415742 3.043089 0.000000 6 C 2.506809 1.507812 3.486731 2.768208 2.195335 7 H 2.638903 2.139232 3.709621 2.453365 3.073454 8 H 3.206001 2.130690 4.107245 3.526349 2.522426 9 C 3.567810 2.533369 4.442335 3.866282 2.858398 10 C 3.700091 3.095134 4.491910 3.810778 3.557896 11 H 4.481798 3.451084 5.420489 4.649911 3.799073 12 H 3.906283 2.728780 4.608476 4.449542 2.621701 13 H 3.913529 3.557896 4.781620 3.719040 4.249500 14 C 4.188277 3.700091 4.733047 4.446250 3.913528 15 H 4.446249 3.810777 4.850270 4.930012 3.719039 16 H 4.733048 4.491910 5.192059 4.850271 4.781619 6 7 8 9 10 6 C 0.000000 7 H 1.084852 0.000000 8 H 1.086679 1.751710 0.000000 9 C 1.552996 2.170792 2.159852 0.000000 10 C 2.533369 2.728780 3.451084 1.507812 0.000000 11 H 2.159852 2.524316 2.410670 1.086679 2.130690 12 H 2.170791 3.059854 2.524316 1.084852 2.139232 13 H 2.858398 2.621701 3.799073 2.195335 1.077380 14 C 3.567810 3.906283 4.481798 2.506809 1.315787 15 H 3.866281 4.449542 4.649910 2.768208 2.092935 16 H 4.442335 4.608476 5.420489 3.486731 2.091152 11 12 13 14 15 11 H 0.000000 12 H 1.751710 0.000000 13 H 2.522426 3.073454 0.000000 14 C 3.206001 2.638903 2.072869 0.000000 15 H 3.526349 2.453365 3.043089 1.074934 0.000000 16 H 4.107245 3.709621 2.415742 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4824440 2.2994994 1.8337809 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3795322631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691529375 A.U. after 10 cycles Convg = 0.2468D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.90D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.13D-06 5.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.57D-08 4.01D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.66D-10 2.75D-06. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073784 -0.000399528 0.000051671 2 6 0.000142869 0.000389353 0.000095825 3 1 0.000015209 -0.000008171 0.000031140 4 1 0.000055422 -0.000087765 -0.000335892 5 1 -0.000040184 0.000074783 0.000325763 6 6 0.000019618 0.000003839 -0.000040242 7 1 0.000010773 -0.000002996 -0.000040627 8 1 -0.000015023 0.000030473 -0.000003207 9 6 -0.000019607 0.000003800 0.000040239 10 6 -0.000142820 0.000389362 -0.000095811 11 1 0.000015029 0.000030489 0.000003209 12 1 -0.000010772 -0.000002994 0.000040609 13 1 0.000040184 0.000074786 -0.000325749 14 6 -0.000073851 -0.000399484 -0.000051674 15 1 -0.000055436 -0.000087759 0.000335897 16 1 -0.000015196 -0.000008187 -0.000031150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399528 RMS 0.000157064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 13.19655 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066668 1.022463 0.454653 2 6 0 1.518962 0.076572 -0.277952 3 1 0 2.613948 1.834007 0.014282 4 1 0 1.987806 1.027450 1.526702 5 1 0 1.614743 0.109183 -1.350550 6 6 0 0.730552 -1.089771 0.262225 7 1 0 0.725952 -1.066310 1.346848 8 1 0 1.206330 -2.017934 -0.043052 9 6 0 -0.730673 -1.089690 -0.262223 10 6 0 -1.518954 0.076741 0.277952 11 1 0 -1.206554 -2.017800 0.043054 12 1 0 -0.726070 -1.066231 -1.346847 13 1 0 -1.614731 0.109364 1.350549 14 6 0 -2.066554 1.022692 -0.454654 15 1 0 -1.987691 1.027670 -1.526704 16 1 0 -2.613744 1.834297 -0.014285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093026 1.824829 0.000000 5 H 2.072938 1.077360 2.415822 3.043184 0.000000 6 C 2.506744 1.507892 3.486708 2.768071 2.195524 7 H 2.637519 2.138930 3.708382 2.451215 3.073709 8 H 3.198734 2.130697 4.101478 3.514142 2.530015 9 C 3.577739 2.534023 4.450949 3.882353 2.850040 10 C 3.712452 3.088360 4.498709 3.841951 3.531731 11 H 4.486267 3.452228 5.425263 4.656039 3.798145 12 H 3.925230 2.736550 4.628150 4.472796 2.619354 13 H 3.897317 3.531731 4.758333 3.721852 4.210159 14 C 4.232064 3.712452 4.773388 4.512608 3.897316 15 H 4.512607 3.841951 4.919339 5.012769 3.721851 16 H 4.773388 4.498709 5.227770 4.919340 4.758332 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 1.552490 2.170579 2.159086 0.000000 10 C 2.534023 2.736550 3.452228 1.507892 0.000000 11 H 2.159086 2.517894 2.414421 1.086759 2.130697 12 H 2.170579 3.060124 2.517894 1.084887 2.138930 13 H 2.850040 2.619355 3.798145 2.195524 1.077359 14 C 3.577739 3.925230 4.486267 2.506744 1.315827 15 H 3.882353 4.472796 4.656038 2.768071 2.093026 16 H 4.450949 4.628150 5.425263 3.486708 2.091165 11 12 13 14 15 11 H 0.000000 12 H 1.751620 0.000000 13 H 2.530015 3.073709 0.000000 14 C 3.198734 2.637519 2.072938 0.000000 15 H 3.514142 2.451215 3.043184 1.074958 0.000000 16 H 4.101478 3.708382 2.415822 1.073334 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5329458 2.2747020 1.8233363 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2348923259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691579067 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.57D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.94D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.60D-06 5.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.47D-08 3.92D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.53D-10 2.70D-06. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027732 -0.000377538 0.000027457 2 6 0.000154690 0.000369760 0.000099020 3 1 0.000012376 -0.000007855 0.000029038 4 1 0.000039523 -0.000076103 -0.000339755 5 1 -0.000028180 0.000063849 0.000328359 6 6 0.000016875 -0.000000254 -0.000031385 7 1 0.000009123 -0.000001703 -0.000039797 8 1 -0.000015088 0.000029836 -0.000000424 9 6 -0.000016864 -0.000000294 0.000031382 10 6 -0.000154643 0.000369770 -0.000099007 11 1 0.000015094 0.000029851 0.000000426 12 1 -0.000009122 -0.000001701 0.000039779 13 1 0.000028180 0.000063853 -0.000328344 14 6 -0.000027798 -0.000377499 -0.000027459 15 1 -0.000039535 -0.000076099 0.000339759 16 1 -0.000012362 -0.000007871 -0.000029048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377538 RMS 0.000152081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 13.51078 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087293 1.011759 0.462795 2 6 0 1.515939 0.084942 -0.276182 3 1 0 2.632082 1.827236 0.026646 4 1 0 2.031524 0.996274 1.536211 5 1 0 1.589232 0.137641 -1.349725 6 6 0 0.731587 -1.086737 0.258593 7 1 0 0.732499 -1.071312 1.343401 8 1 0 1.207717 -2.011793 -0.055692 9 6 0 -0.731707 -1.086656 -0.258591 10 6 0 -1.515930 0.085111 0.276182 11 1 0 -1.207940 -2.011659 0.055694 12 1 0 -0.732618 -1.071233 -1.343399 13 1 0 -1.589217 0.137819 1.349724 14 6 0 -2.087181 1.011990 -0.462796 15 1 0 -2.031412 0.996498 -1.536213 16 1 0 -2.631879 1.827528 -0.026649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315873 0.000000 3 H 1.073323 2.091188 0.000000 4 H 1.074976 2.093114 1.824817 0.000000 5 H 2.073011 1.077331 2.415919 3.043271 0.000000 6 C 2.506656 1.507987 3.486678 2.767865 2.195755 7 H 2.636308 2.138633 3.707268 2.449398 3.073839 8 H 3.191293 2.130708 4.095576 3.501611 2.537744 9 C 3.587549 2.534732 4.459507 3.898122 2.841871 10 C 3.725147 3.081775 4.505916 3.873283 3.505476 11 H 4.490585 3.453317 5.429892 4.661943 3.797218 12 H 3.943741 2.744395 4.647511 4.495244 2.617709 13 H 3.881642 3.505476 4.735402 3.725787 4.170079 14 C 4.275857 3.725146 4.814107 4.578210 3.881641 15 H 4.578209 3.873282 4.988069 5.093843 3.725785 16 H 4.814107 4.505915 5.264232 4.988070 4.735401 6 7 8 9 10 6 C 0.000000 7 H 1.084918 0.000000 8 H 1.086832 1.751513 0.000000 9 C 1.552001 2.170372 2.158336 0.000000 10 C 2.534732 2.744395 3.453317 1.507987 0.000000 11 H 2.158336 2.511523 2.418224 1.086832 2.130708 12 H 2.170372 3.060305 2.511522 1.084918 2.138633 13 H 2.841872 2.617710 3.797218 2.195755 1.077331 14 C 3.587549 3.943741 4.490585 2.506656 1.315873 15 H 3.898122 4.495244 4.661943 2.767865 2.093114 16 H 4.459507 4.647511 5.429892 3.486678 2.091188 11 12 13 14 15 11 H 0.000000 12 H 1.751513 0.000000 13 H 2.537744 3.073839 0.000000 14 C 3.191293 2.636308 2.073011 0.000000 15 H 3.501611 2.449398 3.043271 1.074976 0.000000 16 H 4.095576 3.707268 2.415919 1.073323 1.824817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5866811 2.2501032 1.8126915 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0915943647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691618976 A.U. after 10 cycles Convg = 0.2642D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.57D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.97D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 8.09D-06 5.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.73D-08 3.83D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.72D-10 2.63D-06. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024750 -0.000351302 0.000000606 2 6 0.000167611 0.000346760 0.000101212 3 1 0.000009174 -0.000007124 0.000025922 4 1 0.000022435 -0.000063245 -0.000340129 5 1 -0.000015255 0.000051911 0.000327182 6 6 0.000013680 -0.000004859 -0.000021298 7 1 0.000007176 -0.000000342 -0.000037860 8 1 -0.000014709 0.000028195 0.000002463 9 6 -0.000013667 -0.000004897 0.000021291 10 6 -0.000167566 0.000346770 -0.000101197 11 1 0.000014714 0.000028207 -0.000002459 12 1 -0.000007182 -0.000000338 0.000037846 13 1 0.000015257 0.000051916 -0.000327173 14 6 0.000024690 -0.000351270 -0.000000605 15 1 -0.000022445 -0.000063245 0.000340126 16 1 -0.000009162 -0.000007139 -0.000025929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351302 RMS 0.000146732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 13.82518 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108128 1.000809 0.470478 2 6 0 1.513222 0.093321 -0.273975 3 1 0 2.650791 1.819993 0.038673 4 1 0 2.075010 0.964835 1.544354 5 1 0 1.564458 0.166096 -1.347585 6 6 0 0.732518 -1.083456 0.255231 7 1 0 0.738557 -1.075901 1.340132 8 1 0 1.208970 -2.005440 -0.067709 9 6 0 -0.732638 -1.083375 -0.255229 10 6 0 -1.513212 0.093489 0.273975 11 1 0 -1.209193 -2.005305 0.067711 12 1 0 -0.738677 -1.075821 -1.340131 13 1 0 -1.564440 0.166271 1.347585 14 6 0 -2.108016 1.001042 -0.470479 15 1 0 -2.074902 0.965064 -1.544355 16 1 0 -2.650589 1.820287 -0.038675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315925 0.000000 3 H 1.073313 2.091222 0.000000 4 H 1.074988 2.093194 1.824800 0.000000 5 H 2.073084 1.077293 2.416031 3.043347 0.000000 6 C 2.506550 1.508099 3.486644 2.767602 2.196025 7 H 2.635289 2.138347 3.706297 2.447941 3.073841 8 H 3.183655 2.130707 4.089511 3.488739 2.545589 9 C 3.597281 2.535519 4.468056 3.913637 2.833915 10 C 3.738441 3.075638 4.513879 3.904925 3.479480 11 H 4.494837 3.454349 5.434448 4.667783 3.796207 12 H 3.961690 2.752204 4.666404 4.516786 2.616647 13 H 3.866979 3.479481 4.713409 3.731223 4.129643 14 C 4.319869 3.738441 4.855529 4.643121 3.866978 15 H 4.643120 3.904924 5.056585 5.173190 3.731220 16 H 4.855530 4.513879 5.301944 5.056587 4.713408 6 7 8 9 10 6 C 0.000000 7 H 1.084944 0.000000 8 H 1.086899 1.751384 0.000000 9 C 1.551532 2.170173 2.157594 0.000000 10 C 2.535519 2.752204 3.454349 1.508099 0.000000 11 H 2.157594 2.505310 2.421952 1.086899 2.130707 12 H 2.170173 3.060397 2.505310 1.084944 2.138347 13 H 2.833915 2.616648 3.796208 2.196025 1.077293 14 C 3.597280 3.961690 4.494837 2.506550 1.315925 15 H 3.913636 4.516786 4.667782 2.767602 2.093194 16 H 4.468055 4.666404 5.434448 3.486644 2.091222 11 12 13 14 15 11 H 0.000000 12 H 1.751384 0.000000 13 H 2.545589 3.073840 0.000000 14 C 3.183655 2.635289 2.073084 0.000000 15 H 3.488739 2.447941 3.043347 1.074988 0.000000 16 H 4.089511 3.706297 2.416031 1.073313 1.824800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6440961 2.2254703 1.8017369 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9471659334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691647607 A.U. after 10 cycles Convg = 0.2814D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.58D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.99D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 8.59D-06 5.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.01D-08 3.74D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.92D-10 2.55D-06. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084582 -0.000320114 -0.000028623 2 6 0.000180702 0.000320287 0.000102177 3 1 0.000005423 -0.000005775 0.000021626 4 1 0.000004232 -0.000049401 -0.000335730 5 1 -0.000001719 0.000039282 0.000320887 6 6 0.000010192 -0.000010465 -0.000010511 7 1 0.000005003 0.000000912 -0.000034560 8 1 -0.000013734 0.000025273 0.000005185 9 6 -0.000010179 -0.000010505 0.000010504 10 6 -0.000180658 0.000320296 -0.000102160 11 1 0.000013738 0.000025285 -0.000005181 12 1 -0.000005009 0.000000916 0.000034546 13 1 0.000001721 0.000039288 -0.000320875 14 6 0.000084522 -0.000320086 0.000028622 15 1 -0.000004241 -0.000049403 0.000335725 16 1 -0.000005411 -0.000005790 -0.000021633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335730 RMS 0.000141232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 14.13954 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129335 0.989617 0.477624 2 6 0 1.511030 0.101588 -0.271311 3 1 0 2.670457 1.812077 0.050158 4 1 0 2.118158 0.933458 1.551087 5 1 0 1.540928 0.194109 -1.344155 6 6 0 0.733296 -1.079816 0.252300 7 1 0 0.743837 -1.079706 1.337214 8 1 0 1.210032 -1.998892 -0.078613 9 6 0 -0.733416 -1.079735 -0.252299 10 6 0 -1.511019 0.101755 0.271311 11 1 0 -1.210253 -1.998758 0.078615 12 1 0 -0.743957 -1.079625 -1.337213 13 1 0 -1.540908 0.194280 1.344155 14 6 0 -2.129225 0.989853 -0.477625 15 1 0 -2.118053 0.933693 -1.551088 16 1 0 -2.670255 1.812374 -0.050160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315979 0.000000 3 H 1.073304 2.091264 0.000000 4 H 1.074989 2.093262 1.824772 0.000000 5 H 2.073146 1.077241 2.416147 3.043396 0.000000 6 C 2.506442 1.508229 3.486617 2.767303 2.196320 7 H 2.634502 2.138082 3.705508 2.446903 3.073711 8 H 3.175800 2.130668 4.083248 3.475528 2.553496 9 C 3.606986 2.536419 4.476651 3.928946 2.826210 10 C 3.752738 3.070378 4.523146 3.937066 3.454365 11 H 4.499160 3.455327 5.439043 4.673798 3.794988 12 H 3.978844 2.759778 4.684545 4.537233 2.615940 13 H 3.854104 3.454366 4.693323 3.738712 4.089587 14 C 4.364382 3.752737 4.898117 4.707347 3.854102 15 H 4.707346 3.937064 5.124975 5.250616 3.738709 16 H 4.898117 4.523145 5.341654 5.124977 4.693321 6 7 8 9 10 6 C 0.000000 7 H 1.084965 0.000000 8 H 1.086960 1.751230 0.000000 9 C 1.551084 2.169983 2.156850 0.000000 10 C 2.536419 2.759779 3.455327 1.508229 0.000000 11 H 2.156850 2.499439 2.425386 1.086960 2.130668 12 H 2.169983 3.060407 2.499439 1.084965 2.138082 13 H 2.826211 2.615941 3.794989 2.196320 1.077241 14 C 3.606985 3.978844 4.499160 2.506441 1.315979 15 H 3.928945 4.537232 4.673797 2.767303 2.093262 16 H 4.476651 4.684545 5.439042 3.486617 2.091264 11 12 13 14 15 11 H 0.000000 12 H 1.751230 0.000000 13 H 2.553496 3.073711 0.000000 14 C 3.175800 2.634502 2.073146 0.000000 15 H 3.475529 2.446902 3.043396 1.074989 0.000000 16 H 4.083248 3.705508 2.416147 1.073304 1.824772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7057749 2.2004778 1.7903162 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7980030420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691663409 A.U. after 10 cycles Convg = 0.2980D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.58D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.00D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 9.12D-06 5.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.29D-08 3.66D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.12D-10 2.52D-06. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152943 -0.000282910 -0.000060122 2 6 0.000191400 0.000290082 0.000102136 3 1 0.000000855 -0.000003559 0.000015762 4 1 -0.000014544 -0.000035070 -0.000322395 5 1 0.000011727 0.000026655 0.000305490 6 6 0.000006733 -0.000017388 -0.000000171 7 1 0.000002730 0.000001688 -0.000029248 8 1 -0.000011801 0.000020504 0.000007157 9 6 -0.000006720 -0.000017427 0.000000163 10 6 -0.000191356 0.000290089 -0.000102117 11 1 0.000011804 0.000020516 -0.000007153 12 1 -0.000002736 0.000001691 0.000029234 13 1 -0.000011726 0.000026663 -0.000305472 14 6 0.000152883 -0.000282886 0.000060120 15 1 0.000014536 -0.000035073 0.000322385 16 1 -0.000000843 -0.000003575 -0.000015769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322395 RMS 0.000135380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.128835 0.989540 0.477618 2 6 0 1.510546 0.101882 -0.271141 3 1 0 2.669402 1.812498 0.050455 4 1 0 2.118259 0.932501 1.550632 5 1 0 1.539796 0.195269 -1.343531 6 6 0 0.733361 -1.080033 0.252098 7 1 0 0.744201 -1.080410 1.336973 8 1 0 1.210192 -1.998815 -0.079369 9 6 0 -0.733481 -1.079952 -0.252097 10 6 0 -1.510535 0.102050 0.271141 11 1 0 -1.210414 -1.998681 0.079371 12 1 0 -0.744321 -1.080329 -1.336972 13 1 0 -1.539775 0.195441 1.343532 14 6 0 -2.128725 0.989776 -0.477620 15 1 0 -2.118155 0.932735 -1.550631 16 1 0 -2.669202 1.812798 -0.050455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315621 0.000000 3 H 1.073285 2.091071 0.000000 4 H 1.074581 2.092392 1.824469 0.000000 5 H 2.072298 1.076846 2.415499 3.042090 0.000000 6 C 2.506260 1.508217 3.486495 2.766664 2.196079 7 H 2.634463 2.138020 3.705462 2.446528 3.073342 8 H 3.175596 2.130708 4.083168 3.474781 2.553576 9 C 3.606679 2.536287 4.476317 3.928387 2.825811 10 C 3.751704 3.069364 4.521748 3.936355 3.452589 11 H 4.498739 3.455263 5.438648 4.672954 3.794960 12 H 3.978960 2.760080 4.684752 4.536971 2.616177 13 H 3.852155 3.452590 4.690851 3.737293 4.087060 14 C 4.363404 3.751704 4.896708 4.706800 3.852154 15 H 4.706798 3.936354 5.124272 5.250242 3.737292 16 H 4.896711 4.521751 5.339557 5.124275 4.690854 6 7 8 9 10 6 C 0.000000 7 H 1.084929 0.000000 8 H 1.086921 1.751183 0.000000 9 C 1.551077 2.169951 2.156852 0.000000 10 C 2.536287 2.760080 3.455263 1.508217 0.000000 11 H 2.156852 2.499060 2.425805 1.086922 2.130708 12 H 2.169951 3.060339 2.499060 1.084929 2.138020 13 H 2.825811 2.616177 3.794960 2.196080 1.076847 14 C 3.606679 3.978960 4.498738 2.506260 1.315621 15 H 3.928385 4.536969 4.672953 2.766662 2.092389 16 H 4.476321 4.684755 5.438651 3.486499 2.091075 11 12 13 14 15 11 H 0.000000 12 H 1.751182 0.000000 13 H 2.553576 3.073343 0.000000 14 C 3.175596 2.634463 2.072299 0.000000 15 H 3.474780 2.446528 3.042088 1.074578 0.000000 16 H 4.083171 3.705466 2.415502 1.073289 1.824469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7059266 2.2015471 1.7908581 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8281156834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691664367 A.U. after 8 cycles Convg = 0.2380D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.58D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.00D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 9.12D-06 5.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.29D-08 3.67D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.13D-10 2.52D-06. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040987 -0.000025092 0.000017291 2 6 -0.000003958 0.000016436 0.000006568 3 1 0.000004835 0.000000890 0.000000850 4 1 0.000007387 -0.000005437 -0.000001755 5 1 -0.000004051 0.000004947 0.000000492 6 6 0.000001523 0.000007601 -0.000005498 7 1 0.000000881 -0.000000574 -0.000000718 8 1 0.000000114 0.000001230 -0.000001751 9 6 -0.000001522 0.000007535 0.000005610 10 6 0.000003970 0.000016458 -0.000005701 11 1 -0.000000097 0.000001273 0.000001735 12 1 -0.000000877 -0.000000587 0.000000599 13 1 0.000004066 0.000004893 -0.000001224 14 6 -0.000042723 -0.000022363 -0.000013629 15 1 -0.000007390 -0.000005528 -0.000000721 16 1 -0.000003144 -0.000001682 -0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042723 RMS 0.000011419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0000794977 Magnitude of analytic gradient = 0.0000791144 Magnitude of difference = 0.0000020015 Angle between gradients (degrees)= 1.4193 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31483 NET REACTION COORDINATE UP TO THIS POINT = 14.45437 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000785 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00124 0.31434 3 -0.00467 0.62858 4 -0.00967 0.94282 5 -0.01554 1.25704 6 -0.02170 1.57124 7 -0.02770 1.88542 8 -0.03327 2.19955 9 -0.03824 2.51357 10 -0.04257 2.82749 11 -0.04631 3.14139 12 -0.04956 3.45542 13 -0.05241 3.76958 14 -0.05492 4.08383 15 -0.05713 4.39810 16 -0.05908 4.71240 17 -0.06080 5.02670 18 -0.06231 5.34100 19 -0.06364 5.65530 20 -0.06482 5.96960 21 -0.06584 6.28391 22 -0.06675 6.59820 23 -0.06754 6.91252 24 -0.06824 7.22685 25 -0.06884 7.54119 26 -0.06936 7.85549 27 -0.06981 8.16982 28 -0.07019 8.48408 29 -0.07050 8.79835 30 -0.07077 9.11256 31 -0.07099 9.42669 32 -0.07117 9.74074 33 -0.07132 10.05472 34 -0.07145 10.36866 35 -0.07156 10.68279 36 -0.07167 10.99696 37 -0.07176 11.31112 38 -0.07185 11.62525 39 -0.07194 11.93936 40 -0.07201 12.25392 41 -0.07208 12.56817 42 -0.07215 12.88238 43 -0.07221 13.19655 44 -0.07226 13.51078 45 -0.07230 13.82518 46 -0.07233 14.13954 47 -0.07234 14.45437 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.128835 0.989540 0.477618 2 6 0 1.510546 0.101882 -0.271141 3 1 0 2.669402 1.812498 0.050455 4 1 0 2.118259 0.932501 1.550632 5 1 0 1.539796 0.195269 -1.343531 6 6 0 0.733361 -1.080033 0.252098 7 1 0 0.744201 -1.080410 1.336973 8 1 0 1.210192 -1.998815 -0.079369 9 6 0 -0.733481 -1.079952 -0.252097 10 6 0 -1.510535 0.102050 0.271141 11 1 0 -1.210414 -1.998681 0.079371 12 1 0 -0.744321 -1.080329 -1.336972 13 1 0 -1.539775 0.195441 1.343532 14 6 0 -2.128725 0.989776 -0.477620 15 1 0 -2.118155 0.932735 -1.550631 16 1 0 -2.669202 1.812798 -0.050455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315621 0.000000 3 H 1.073285 2.091071 0.000000 4 H 1.074581 2.092392 1.824469 0.000000 5 H 2.072298 1.076846 2.415499 3.042090 0.000000 6 C 2.506260 1.508217 3.486495 2.766664 2.196079 7 H 2.634463 2.138020 3.705462 2.446528 3.073342 8 H 3.175596 2.130708 4.083168 3.474781 2.553576 9 C 3.606679 2.536287 4.476317 3.928387 2.825811 10 C 3.751704 3.069364 4.521748 3.936355 3.452589 11 H 4.498739 3.455263 5.438648 4.672954 3.794960 12 H 3.978960 2.760080 4.684752 4.536971 2.616177 13 H 3.852155 3.452590 4.690851 3.737293 4.087060 14 C 4.363404 3.751704 4.896708 4.706800 3.852154 15 H 4.706798 3.936354 5.124272 5.250242 3.737292 16 H 4.896711 4.521751 5.339557 5.124275 4.690854 6 7 8 9 10 6 C 0.000000 7 H 1.084929 0.000000 8 H 1.086921 1.751183 0.000000 9 C 1.551077 2.169951 2.156852 0.000000 10 C 2.536287 2.760080 3.455263 1.508217 0.000000 11 H 2.156852 2.499060 2.425805 1.086922 2.130708 12 H 2.169951 3.060339 2.499060 1.084929 2.138020 13 H 2.825811 2.616177 3.794960 2.196080 1.076847 14 C 3.606679 3.978960 4.498738 2.506260 1.315621 15 H 3.928385 4.536969 4.672953 2.766662 2.092389 16 H 4.476321 4.684755 5.438651 3.486499 2.091075 11 12 13 14 15 11 H 0.000000 12 H 1.751182 0.000000 13 H 2.553576 3.073343 0.000000 14 C 3.175596 2.634463 2.072299 0.000000 15 H 3.474780 2.446528 3.042088 1.074578 0.000000 16 H 4.083171 3.705466 2.415502 1.073289 1.824469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7059266 2.2015471 1.7908581 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04810 -0.97723 -0.86494 Alpha occ. eigenvalues -- -0.75845 -0.75501 -0.64689 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59838 -0.55394 -0.52318 -0.50031 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35772 Alpha virt. eigenvalues -- 0.19074 0.19599 0.28436 0.28794 0.30650 Alpha virt. eigenvalues -- 0.32491 0.33130 0.35810 0.36387 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38859 0.43960 0.50100 0.52804 Alpha virt. eigenvalues -- 0.59321 0.61889 0.84699 0.90401 0.93233 Alpha virt. eigenvalues -- 0.94703 0.94795 1.01732 1.02436 1.05224 Alpha virt. eigenvalues -- 1.08839 1.09194 1.12128 1.12278 1.14940 Alpha virt. eigenvalues -- 1.19770 1.22974 1.27959 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35044 1.37237 1.40348 1.40374 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48755 1.62204 1.62849 1.65958 Alpha virt. eigenvalues -- 1.72739 1.77103 1.97782 2.18739 2.25869 Alpha virt. eigenvalues -- 2.48888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187328 0.548923 0.396367 0.399967 -0.040248 -0.078366 2 C 0.548923 5.266843 -0.051152 -0.055037 0.398168 0.267375 3 H 0.396367 -0.051152 0.467258 -0.021816 -0.002167 0.002629 4 H 0.399967 -0.055037 -0.021816 0.471946 0.002329 -0.001972 5 H -0.040248 0.398168 -0.002167 0.002329 0.461290 -0.041281 6 C -0.078366 0.267375 0.002629 -0.001972 -0.041281 5.458830 7 H 0.001950 -0.050449 0.000056 0.002360 0.002268 0.391211 8 H 0.000599 -0.048756 -0.000064 0.000077 -0.000202 0.387699 9 C 0.000824 -0.090585 -0.000071 0.000000 -0.000368 0.248157 10 C 0.000718 0.001662 0.000006 0.000031 0.000176 -0.090585 11 H -0.000049 0.003922 0.000001 0.000000 -0.000026 -0.044980 12 H 0.000086 -0.001294 0.000001 0.000004 0.001947 -0.041211 13 H 0.000054 0.000176 0.000001 0.000029 0.000018 -0.000368 14 C -0.000061 0.000718 0.000005 0.000000 0.000054 0.000824 15 H 0.000000 0.000031 0.000000 0.000000 0.000029 0.000000 16 H 0.000005 0.000006 0.000000 0.000000 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.001950 0.000599 0.000824 0.000718 -0.000049 0.000086 2 C -0.050449 -0.048756 -0.090585 0.001662 0.003922 -0.001294 3 H 0.000056 -0.000064 -0.000071 0.000006 0.000001 0.000001 4 H 0.002360 0.000077 0.000000 0.000031 0.000000 0.000004 5 H 0.002268 -0.000202 -0.000368 0.000176 -0.000026 0.001947 6 C 0.391211 0.387699 0.248157 -0.090585 -0.044980 -0.041211 7 H 0.500922 -0.023234 -0.041211 -0.001294 -0.001247 0.002906 8 H -0.023234 0.503914 -0.044980 0.003922 -0.001428 -0.001247 9 C -0.041211 -0.044980 5.458831 0.267375 0.387699 0.391211 10 C -0.001294 0.003922 0.267375 5.266843 -0.048756 -0.050449 11 H -0.001247 -0.001428 0.387699 -0.048756 0.503914 -0.023234 12 H 0.002906 -0.001247 0.391211 -0.050449 -0.023234 0.500922 13 H 0.001947 -0.000026 -0.041281 0.398168 -0.000202 0.002268 14 C 0.000086 -0.000049 -0.078366 0.548922 0.000599 0.001950 15 H 0.000004 0.000000 -0.001972 -0.055037 0.000077 0.002360 16 H 0.000001 0.000001 0.002629 -0.051152 -0.000064 0.000056 13 14 15 16 1 C 0.000054 -0.000061 0.000000 0.000005 2 C 0.000176 0.000718 0.000031 0.000006 3 H 0.000001 0.000005 0.000000 0.000000 4 H 0.000029 0.000000 0.000000 0.000000 5 H 0.000018 0.000054 0.000029 0.000001 6 C -0.000368 0.000824 0.000000 -0.000071 7 H 0.001947 0.000086 0.000004 0.000001 8 H -0.000026 -0.000049 0.000000 0.000001 9 C -0.041281 -0.078366 -0.001972 0.002629 10 C 0.398168 0.548922 -0.055037 -0.051152 11 H -0.000202 0.000599 0.000077 -0.000064 12 H 0.002268 0.001950 0.002360 0.000056 13 H 0.461290 -0.040248 0.002329 -0.002167 14 C -0.040248 5.187328 0.399967 0.396367 15 H 0.002329 0.399967 0.471945 -0.021816 16 H -0.002167 0.396367 -0.021816 0.467259 Mulliken atomic charges: 1 1 C -0.418096 2 C -0.190551 3 H 0.208947 4 H 0.202082 5 H 0.218013 6 C -0.457892 7 H 0.213725 8 H 0.223774 9 C -0.457892 10 C -0.190551 11 H 0.223774 12 H 0.213725 13 H 0.218012 14 C -0.418096 15 H 0.202083 16 H 0.208946 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007068 2 C 0.027462 6 C -0.020394 9 C -0.020394 10 C 0.027462 14 C -0.007068 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.910255 2 C -0.474588 3 H 0.596044 4 H 0.408734 5 H 0.410200 6 C -0.914665 7 H 0.384196 8 H 0.500333 9 C -0.914664 10 C -0.474588 11 H 0.500333 12 H 0.384196 13 H 0.410200 14 C -0.910256 15 H 0.408734 16 H 0.596044 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094522 2 C -0.064388 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.030135 7 H 0.000000 8 H 0.000000 9 C -0.030135 10 C -0.064388 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.094522 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.6800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8331 YY= -38.3579 ZZ= -36.2951 XY= 0.0002 XZ= -0.1880 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0044 YY= 0.4708 ZZ= 2.5336 XY= 0.0002 XZ= -0.1880 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= -0.8382 ZZZ= 0.0000 XYY= -0.0009 XXY= 8.2037 XXZ= 0.0001 XZZ= 0.0001 YZZ= 1.0579 YYZ= -0.0001 XYZ= 0.7238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -700.0357 YYYY= -251.7479 ZZZZ= -100.6894 XXXY= 0.0166 XXXZ= -38.1208 YYYX= 0.0083 YYYZ= 0.0023 ZZZX= -31.8810 ZZZY= 0.0018 XXYY= -133.8368 XXZZ= -120.4813 YYZZ= -62.2525 XXYZ= 0.0006 YYXZ= -13.5251 ZZXY= 0.0032 N-N= 2.188281156834D+02 E-N=-9.759096552322D+02 KE= 2.312795787880D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.000 0.001 50.687 6.581 0.000 52.378 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040987 -0.000025092 0.000017291 2 6 -0.000003958 0.000016436 0.000006568 3 1 0.000004835 0.000000890 0.000000850 4 1 0.000007387 -0.000005437 -0.000001755 5 1 -0.000004051 0.000004947 0.000000492 6 6 0.000001523 0.000007601 -0.000005498 7 1 0.000000881 -0.000000574 -0.000000718 8 1 0.000000114 0.000001230 -0.000001751 9 6 -0.000001522 0.000007535 0.000005610 10 6 0.000003970 0.000016458 -0.000005701 11 1 -0.000000097 0.000001273 0.000001735 12 1 -0.000000877 -0.000000587 0.000000599 13 1 0.000004066 0.000004893 -0.000001224 14 6 -0.000042723 -0.000022363 -0.000013629 15 1 -0.000007390 -0.000005528 -0.000000721 16 1 -0.000003144 -0.000001682 -0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042723 RMS 0.000011419 This type of calculation cannot be archived. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 21 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 20:01:07 2009.