Entering Link 1 = C:\G09W\l1.exe PID= 3192. 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 14-Dec-2009 ****************************************** %chk=H:\3rd year\Comp labs\Module 3\Cope\Chair & boat\part F.chk -------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) hf/3-21g geom=connectivity -------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2/1,23; 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=3/23(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=3/23(-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41264 0.00188 0.27759 H -1.80426 0.00229 1.27962 C -0.97493 1.20754 -0.25653 H -1.29754 2.12776 0.19823 H -0.82025 1.27909 -1.31717 C -0.97877 -1.20474 -0.257 H -0.82405 -1.27661 -1.31761 H -1.30393 -2.12409 0.19774 C 1.41247 -0.00215 -0.27767 H 1.80404 -0.00287 -1.27971 C 0.97852 1.2048 0.25654 H 1.30384 2.12394 -0.1985 H 0.82455 1.2773 1.31726 C 0.97527 -1.20742 0.25705 H 0.82035 -1.27852 1.3177 H 1.29779 -2.12778 -0.1974 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 eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412644 0.001882 0.277593 2 1 0 -1.804262 0.002294 1.279622 3 6 0 -0.974932 1.207537 -0.256534 4 1 0 -1.297540 2.127764 0.198230 5 1 0 -0.820250 1.279095 -1.317167 6 6 0 -0.978773 -1.204741 -0.257003 7 1 0 -0.824052 -1.276608 -1.317608 8 1 0 -1.303933 -2.124091 0.197736 9 6 0 1.412475 -0.002146 -0.277674 10 1 0 1.804040 -0.002873 -1.279714 11 6 0 0.978517 1.204804 0.256541 12 1 0 1.303845 2.123944 -0.198499 13 1 0 0.824554 1.277299 1.317258 14 6 0 0.975266 -1.207423 0.257050 15 1 0 0.820353 -1.278519 1.317703 16 1 0 1.297788 -2.127778 -0.197398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.389419 2.121361 0.000000 4 H 2.130474 2.437991 1.075967 0.000000 5 H 2.127313 3.056438 1.074239 1.801243 0.000000 6 C 1.389237 2.121222 2.412281 3.378527 2.705276 7 H 2.127357 3.056470 2.705480 3.756555 2.555706 8 H 2.130249 2.437687 3.378513 4.251860 3.756402 9 C 2.879173 3.573876 2.676470 3.479538 2.776181 10 H 3.573833 4.423807 3.199168 4.042738 2.920914 11 C 2.676773 3.199467 2.019707 2.456765 2.391158 12 H 3.479816 4.043089 2.456826 2.631466 2.544989 13 H 2.777165 2.921939 2.391618 2.545348 3.105733 14 C 2.676744 3.199195 3.146279 4.036407 3.447435 15 H 2.776244 2.920708 3.446990 4.164307 4.021878 16 H 3.479585 4.042463 4.036469 5.000189 4.164943 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075975 1.801327 0.000000 9 C 2.676701 2.776287 3.479589 0.000000 10 H 3.199135 2.920736 4.042514 1.075829 0.000000 11 C 3.146525 3.447405 4.036654 1.389400 2.121333 12 H 4.036572 4.164626 5.000331 2.130335 2.437740 13 H 3.448305 4.022793 4.165722 2.127543 3.056550 14 C 2.020526 2.392045 2.457346 1.389163 2.121191 15 H 2.392069 3.106273 2.545959 2.127196 3.056385 16 H 2.457291 2.545892 2.631558 2.130237 2.437811 11 12 13 14 15 11 C 0.000000 12 H 1.075973 0.000000 13 H 1.074282 1.801124 0.000000 14 C 2.412229 3.378386 2.705660 0.000000 15 H 2.705175 3.756246 2.555821 1.074261 0.000000 16 H 3.378475 4.251727 3.756685 1.075917 1.801309 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): 4.5909160 4.0342641 2.4719059 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 231.7672311578 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) = -231.619322317 A.U. after 11 cycles Convg = 0.6634D-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= 6.97D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.86D-07 1.35D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-09 9.36D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.60D-12 4.89D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10057 -1.03224 -0.95525 -0.87200 Alpha occ. eigenvalues -- -0.76465 -0.74769 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50749 -0.50298 Alpha occ. eigenvalues -- -0.47906 -0.33717 -0.28105 Alpha virt. eigenvalues -- 0.14406 0.20686 0.28007 0.28801 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33093 0.34113 0.37760 0.38017 Alpha virt. eigenvalues -- 0.38452 0.38826 0.41864 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57353 0.87997 0.88840 0.89369 Alpha virt. eigenvalues -- 0.93603 0.97948 0.98266 1.06950 1.07131 Alpha virt. eigenvalues -- 1.07495 1.09162 1.12124 1.14711 1.20021 Alpha virt. eigenvalues -- 1.26124 1.28946 1.29570 1.31546 1.33180 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40635 1.41963 1.43383 Alpha virt. eigenvalues -- 1.45981 1.48866 1.61254 1.62729 1.67661 Alpha virt. eigenvalues -- 1.77698 1.95860 2.00061 2.28233 2.30825 Alpha virt. eigenvalues -- 2.75432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303624 0.407676 0.438256 -0.044422 -0.049725 0.438712 2 H 0.407676 0.468763 -0.042380 -0.002375 0.002275 -0.042384 3 C 0.438256 -0.042380 5.373354 0.387639 0.397060 -0.112877 4 H -0.044422 -0.002375 0.387639 0.471733 -0.024093 0.003384 5 H -0.049725 0.002275 0.397060 -0.024093 0.474484 0.000554 6 C 0.438712 -0.042384 -0.112877 0.003384 0.000554 5.373222 7 H -0.049713 0.002274 0.000550 -0.000042 0.001856 0.397084 8 H -0.044464 -0.002378 0.003386 -0.000062 -0.000042 0.387642 9 C -0.052645 0.000010 -0.055892 0.001085 -0.006397 -0.055815 10 H 0.000011 0.000004 0.000219 -0.000016 0.000399 0.000214 11 C -0.055839 0.000217 0.093578 -0.010575 -0.021083 -0.018439 12 H 0.001085 -0.000016 -0.010571 -0.000291 -0.000567 0.000187 13 H -0.006385 0.000399 -0.021053 -0.000566 0.000964 0.000461 14 C -0.055815 0.000215 -0.018445 0.000187 0.000462 0.092980 15 H -0.006400 0.000399 0.000462 -0.000011 -0.000005 -0.021009 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010527 7 8 9 10 11 12 1 C -0.049713 -0.044464 -0.052645 0.000011 -0.055839 0.001085 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 -0.000016 3 C 0.000550 0.003386 -0.055892 0.000219 0.093578 -0.010571 4 H -0.000042 -0.000062 0.001085 -0.000016 -0.010575 -0.000291 5 H 0.001856 -0.000042 -0.006397 0.000399 -0.021083 -0.000567 6 C 0.397084 0.387642 -0.055815 0.000214 -0.018439 0.000187 7 H 0.474398 -0.024097 -0.006402 0.000400 0.000461 -0.000011 8 H -0.024097 0.471725 0.001082 -0.000016 0.000187 0.000000 9 C -0.006402 0.001082 5.303690 0.407681 0.438283 -0.044451 10 H 0.000400 -0.000016 0.407681 0.468731 -0.042375 -0.002378 11 C 0.000461 0.000187 0.438283 -0.042375 5.373328 0.387633 12 H -0.000011 0.000000 -0.044451 -0.002378 0.387633 0.471807 13 H -0.000005 -0.000011 -0.049682 0.002273 0.397051 -0.024114 14 C -0.021012 -0.010523 0.438673 -0.042382 -0.112891 0.003386 15 H 0.000961 -0.000564 -0.049741 0.002275 0.000549 -0.000042 16 H -0.000564 -0.000292 -0.044456 -0.002376 0.003385 -0.000062 13 14 15 16 1 C -0.006385 -0.055815 -0.006400 0.001082 2 H 0.000399 0.000215 0.000399 -0.000016 3 C -0.021053 -0.018445 0.000462 0.000187 4 H -0.000566 0.000187 -0.000011 0.000000 5 H 0.000964 0.000462 -0.000005 -0.000011 6 C 0.000461 0.092980 -0.021009 -0.010527 7 H -0.000005 -0.021012 0.000961 -0.000564 8 H -0.000011 -0.010523 -0.000564 -0.000292 9 C -0.049682 0.438673 -0.049741 -0.044456 10 H 0.002273 -0.042382 0.002275 -0.002376 11 C 0.397051 -0.112891 0.000549 0.003385 12 H -0.024114 0.003386 -0.000042 -0.000062 13 H 0.474459 0.000550 0.001855 -0.000042 14 C 0.000550 5.373263 0.397096 0.387652 15 H 0.001855 0.397096 0.474411 -0.024093 16 H -0.000042 0.387652 -0.024093 0.471690 Mulliken atomic charges: 1 1 C -0.225038 2 H 0.207316 3 C -0.433471 4 H 0.218426 5 H 0.223868 6 C -0.433389 7 H 0.223863 8 H 0.218427 9 C -0.225023 10 H 0.207337 11 C -0.433469 12 H 0.218405 13 H 0.223846 14 C -0.433398 15 H 0.223856 16 H 0.218444 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008822 6 C 0.008900 9 C -0.017686 11 C 0.008783 14 C 0.008903 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.373685 2 H 0.467312 3 C -0.980303 4 H 0.532069 5 H 0.401301 6 C -0.980263 7 H 0.401455 8 H 0.532058 9 C -0.373640 10 H 0.467353 11 C -0.980510 12 H 0.532004 13 H 0.401594 14 C -0.980221 15 H 0.401375 16 H 0.532101 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093627 2 H 0.000000 3 C -0.046932 4 H 0.000000 5 H 0.000000 6 C -0.046750 7 H 0.000000 8 H 0.000000 9 C 0.093713 10 H 0.000000 11 C -0.046912 12 H 0.000000 13 H 0.000000 14 C -0.046745 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0006 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6393 ZZ= -36.8790 XY= 0.0130 XZ= -2.0270 YZ= 0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4122 YY= 3.3259 ZZ= 2.0863 XY= 0.0130 XZ= -2.0270 YZ= 0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= -0.0065 ZZZ= 0.0002 XYY= 0.0009 XXY= -0.0001 XXZ= 0.0016 XZZ= 0.0019 YZZ= -0.0004 YYZ= 0.0013 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5981 YYYY= -308.1760 ZZZZ= -86.4992 XXXY= 0.0882 XXXZ= -13.2359 YYYX= 0.0236 YYYZ= 0.0204 ZZZX= -2.6639 ZZZY= 0.0073 XXYY= -111.4632 XXZZ= -73.4644 YYZZ= -68.8312 XXYZ= 0.0086 YYXZ= -4.0206 ZZXY= 0.0060 N-N= 2.317672311578D+02 E-N=-1.001875056869D+03 KE= 2.312269620914D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.886 0.011 69.181 -7.409 0.012 45.872 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 0.000099520 -0.000032321 -0.000012795 2 1 -0.000039220 -0.000001835 -0.000006144 3 6 0.000110096 0.000011635 -0.000094489 4 1 -0.000012371 -0.000005994 0.000051260 5 1 -0.000067090 -0.000010697 -0.000023862 6 6 -0.000124369 0.000036916 -0.000042018 7 1 -0.000014642 0.000022902 -0.000002243 8 1 0.000010528 -0.000000843 0.000039899 9 6 -0.000040257 -0.000016971 0.000029478 10 1 0.000032690 -0.000000994 -0.000003123 11 6 -0.000096856 0.000051161 0.000096330 12 1 -0.000001089 -0.000000696 -0.000060932 13 1 0.000039137 -0.000058483 -0.000007920 14 6 0.000088058 0.000026860 0.000114739 15 1 0.000014453 0.000009655 -0.000012774 16 1 0.000001412 -0.000030295 -0.000065407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124369 RMS 0.000050845 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 -1.412631 0.008831 0.277595 2 1 0 -1.804247 0.005179 1.279627 3 6 0 -0.997708 1.204087 -0.259748 4 1 0 -1.297419 2.128883 0.200432 5 1 0 -0.809716 1.276700 -1.314345 6 6 0 -0.955995 -1.208251 -0.253779 7 1 0 -0.834581 -1.278976 -1.320426 8 1 0 -1.304013 -2.122970 0.195557 9 6 0 1.412491 0.004803 -0.277672 10 1 0 1.804035 0.000014 -1.279718 11 6 0 1.001298 1.201290 0.259756 12 1 0 1.303760 2.125067 -0.200684 13 1 0 0.814026 1.274934 1.314453 14 6 0 0.952492 -1.210867 0.253830 15 1 0 0.830874 -1.280911 1.320522 16 1 0 1.297903 -2.126653 -0.195208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.374603 2.111293 0.000000 4 H 2.124582 2.435499 1.075565 0.000000 5 H 2.122563 3.055250 1.073681 1.805165 0.000000 6 C 1.404338 2.131497 2.412706 3.385165 2.705768 7 H 2.132196 3.057709 2.705041 3.760416 2.555804 8 H 2.136142 2.440176 3.372007 4.251861 3.752585 9 C 2.879175 3.573875 2.692148 3.476191 2.762357 10 H 3.573827 4.423796 3.215570 4.042517 2.909092 11 C 2.692458 3.215883 2.065410 2.479526 2.400678 12 H 3.476490 4.042889 2.479606 2.631926 2.535103 13 H 2.763348 2.910128 2.401147 2.535443 3.089842 14 C 2.661209 3.182866 3.146274 4.027267 3.428197 15 H 2.790062 2.932502 3.466436 4.172641 4.021870 16 H 3.482934 4.042670 4.045717 5.000181 4.156602 6 7 8 9 10 6 C 0.000000 7 H 1.075862 0.000000 8 H 1.076908 1.797470 0.000000 9 C 2.661165 2.790118 3.482924 0.000000 10 H 3.182800 2.932535 4.042704 1.075837 0.000000 11 C 3.146523 3.466864 4.045898 1.374587 2.111263 12 H 4.027446 4.172988 5.000331 2.124445 2.435250 13 H 3.429072 4.022804 4.157376 2.122794 3.055366 14 C 1.974840 2.382551 2.434572 1.404260 2.131461 15 H 2.382563 3.122235 2.555847 2.132033 3.057623 16 H 2.434533 2.555809 2.631099 2.136127 2.440295 11 12 13 14 15 11 C 0.000000 12 H 1.075570 0.000000 13 H 1.073722 1.805049 0.000000 14 C 2.412658 3.385030 2.706160 0.000000 15 H 2.704735 3.760103 2.555908 1.075885 0.000000 16 H 3.371969 4.251728 3.752867 1.076851 1.797451 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): 4.5908416 4.0334419 2.4715844 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 231.7661803419 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) = -231.620528332 A.U. after 10 cycles Convg = 0.7779D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040670 0.003532749 0.000339811 2 1 -0.000089012 0.000131788 -0.000020610 3 6 -0.012459705 -0.001202210 -0.002285486 4 1 -0.000069593 -0.000097031 0.000063554 5 1 0.000426332 -0.000170945 0.000474627 6 6 0.012565018 -0.002325263 0.001503729 7 1 -0.000415028 -0.000043749 0.000249474 8 1 0.000015077 0.000193148 -0.000126830 9 6 0.000026626 0.003548424 -0.000322652 10 1 0.000082266 0.000132555 0.000011172 11 6 0.012471238 -0.001198132 0.002285936 12 1 0.000056956 -0.000091412 -0.000072670 13 1 -0.000454833 -0.000217329 -0.000505643 14 6 -0.012608030 -0.002298872 -0.001431974 15 1 0.000413908 -0.000057971 -0.000264253 16 1 -0.000001889 0.000164250 0.000101815 ------------------------------------------------------------------- Cartesian Forces: Max 0.012608030 RMS 0.003771737 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # 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 -1.412492 0.015493 0.277915 2 1 0 -1.805842 0.007942 1.279243 3 6 0 -1.020554 1.201255 -0.263146 4 1 0 -1.299305 2.129665 0.202168 5 1 0 -0.799229 1.274178 -1.310815 6 6 0 -0.933160 -1.212063 -0.250432 7 1 0 -0.843292 -1.281028 -1.321937 8 1 0 -1.304351 -2.121668 0.193321 9 6 0 1.412451 0.011464 -0.277965 10 1 0 1.805601 0.002723 -1.279362 11 6 0 1.024117 1.198398 0.263107 12 1 0 1.305520 2.125952 -0.202326 13 1 0 0.803146 1.272049 1.310821 14 6 0 0.929632 -1.214651 0.250517 15 1 0 0.839578 -1.283194 1.322034 16 1 0 1.298244 -2.125365 -0.193105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.361027 2.102293 0.000000 4 H 2.118555 2.432772 1.075252 0.000000 5 H 2.117650 3.053690 1.073271 1.808605 0.000000 6 C 1.419790 2.142403 2.414933 3.392058 2.706242 7 H 2.136465 3.058445 2.704475 3.763466 2.555610 8 H 2.141567 2.442532 3.366114 4.251346 3.748246 9 C 2.879118 3.575237 2.708382 3.474324 2.748227 10 H 3.575108 4.425947 3.233624 4.044658 2.898745 11 C 2.708605 3.233942 2.111309 2.503849 2.409888 12 H 3.474515 4.044946 2.503874 2.636047 2.526704 13 H 2.748614 2.899273 2.410035 2.526840 3.072553 14 C 2.645666 3.167938 3.147010 4.019322 3.408957 15 H 2.801533 2.943996 3.485021 4.180494 4.019668 16 H 3.486147 4.044027 4.055629 5.000878 4.147958 6 7 8 9 10 6 C 0.000000 7 H 1.077476 0.000000 8 H 1.077998 1.793114 0.000000 9 C 2.645688 2.801568 3.486169 0.000000 10 H 3.167841 2.943886 4.043963 1.075844 0.000000 11 C 3.147217 3.485273 4.055794 1.361020 2.102277 12 H 4.019496 4.180722 5.001024 2.118541 2.432733 13 H 3.409264 4.019997 4.148212 2.117680 3.053711 14 C 1.928977 2.370712 2.411770 1.419776 2.142394 15 H 2.370719 3.134109 2.563876 2.136427 3.058439 16 H 2.411756 2.563853 2.631129 2.141560 2.442565 11 12 13 14 15 11 C 0.000000 12 H 1.075254 0.000000 13 H 1.073293 1.808630 0.000000 14 C 2.414930 3.392047 2.706273 0.000000 15 H 2.704381 3.763383 2.555526 1.077477 0.000000 16 H 3.366106 4.251333 3.748244 1.077996 1.793119 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): 4.5889356 4.0309207 2.4699228 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 231.7495928600 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) = -231.623928612 A.U. after 11 cycles Convg = 0.3599D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059061 0.005357267 0.000873262 2 1 -0.000157852 0.000221787 -0.000041320 3 6 -0.022594917 -0.001378977 -0.004342139 4 1 -0.000348944 -0.000141904 -0.000056968 5 1 0.000779412 -0.000288791 0.000989294 6 6 0.022825661 -0.004043061 0.003102276 7 1 -0.000506928 -0.000105978 0.000540244 8 1 0.000123246 0.000392977 -0.000291380 9 6 0.000091227 0.005355291 -0.000870344 10 1 0.000161562 0.000220131 0.000042561 11 6 0.022575427 -0.001447894 0.004348650 12 1 0.000345465 -0.000143977 0.000058624 13 1 -0.000782365 -0.000290510 -0.001004868 14 6 -0.022836515 -0.003988182 -0.003096829 15 1 0.000507688 -0.000110423 -0.000540591 16 1 -0.000123106 0.000392246 0.000289528 ------------------------------------------------------------------- Cartesian Forces: Max 0.022836515 RMS 0.006801171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.62859 # 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 -1.412420 0.021131 0.278648 2 1 0 -1.808345 0.010150 1.278868 3 6 0 -1.043521 1.199429 -0.266839 4 1 0 -1.305022 2.130448 0.202071 5 1 0 -0.788928 1.271470 -1.306313 6 6 0 -0.910066 -1.215870 -0.246786 7 1 0 -0.848458 -1.282725 -1.321511 8 1 0 -1.303310 -2.120183 0.190988 9 6 0 1.412407 0.017100 -0.278695 10 1 0 1.808143 0.004917 -1.278977 11 6 0 1.047066 1.196500 0.266797 12 1 0 1.311210 2.126716 -0.202226 13 1 0 0.792810 1.269351 1.306291 14 6 0 0.906529 -1.218400 0.246874 15 1 0 0.844748 -1.284932 1.321609 16 1 0 1.297197 -2.123883 -0.190785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075787 0.000000 3 C 1.349826 2.094887 0.000000 4 H 2.113437 2.430738 1.074735 0.000000 5 H 2.112864 3.051770 1.072620 1.810916 0.000000 6 C 1.434786 2.153521 2.419066 3.399309 2.706314 7 H 2.139767 3.058575 2.703973 3.765568 2.554935 8 H 2.145883 2.444762 3.361089 4.250645 3.742968 9 C 2.879287 3.577610 2.725734 3.475888 2.734104 10 H 3.577496 4.429625 3.253193 4.050084 2.889582 11 C 2.725931 3.253473 2.157621 2.531554 2.418919 12 H 3.476044 4.050322 2.531559 2.647289 2.522109 13 H 2.734436 2.890042 2.419037 2.522239 3.054112 14 C 2.629633 3.153551 3.148411 4.013445 3.389162 15 H 2.808625 2.952620 3.501539 4.188042 4.013735 16 H 3.487617 4.044548 4.065605 5.002520 4.138205 6 7 8 9 10 6 C 0.000000 7 H 1.078563 0.000000 8 H 1.078920 1.787701 0.000000 9 C 2.629660 2.808651 3.487649 0.000000 10 H 3.153474 2.952517 4.044500 1.075787 0.000000 11 C 3.148596 3.501755 4.065759 1.349823 2.094880 12 H 4.013593 4.188228 5.002647 2.113426 2.430713 13 H 3.389418 4.014000 4.138425 2.112869 3.051770 14 C 1.882478 2.354559 2.387409 1.434781 2.153517 15 H 2.354571 3.138955 2.567120 2.139742 3.058576 16 H 2.387390 2.567084 2.628384 2.145882 2.444794 11 12 13 14 15 11 C 0.000000 12 H 1.074735 0.000000 13 H 1.072614 1.810921 0.000000 14 C 2.419068 3.399302 2.706326 0.000000 15 H 2.703898 3.765501 2.554856 1.078563 0.000000 16 H 3.361085 4.250637 3.742950 1.078919 1.787704 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): 4.5851581 4.0268693 2.4669238 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 231.7224465288 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) = -231.628912496 A.U. after 11 cycles Convg = 0.3448D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074883 0.005673716 0.001292102 2 1 -0.000307091 0.000211406 -0.000060779 3 6 -0.029129419 -0.001219575 -0.005810402 4 1 -0.000903539 0.000001032 -0.000148239 5 1 0.000845241 -0.000312604 0.001145207 6 6 0.029293167 -0.004620828 0.004660530 7 1 -0.000335009 -0.000131976 0.000517290 8 1 0.000328776 0.000410586 -0.000306872 9 6 -0.000047960 0.005669746 -0.001286004 10 1 0.000309668 0.000210040 0.000061501 11 6 0.029115803 -0.001310491 0.005797695 12 1 0.000903085 -0.000000938 0.000149529 13 1 -0.000851733 -0.000311665 -0.001141120 14 6 -0.029303133 -0.004544876 -0.004659209 15 1 0.000334496 -0.000134851 -0.000517308 16 1 -0.000327235 0.000411280 0.000306080 ------------------------------------------------------------------- Cartesian Forces: Max 0.029303133 RMS 0.008713551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94282 # 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 -1.412268 0.025618 0.279634 2 1 0 -1.811784 0.011583 1.278329 3 6 0 -1.066670 1.198376 -0.270900 4 1 0 -1.315267 2.131228 0.200500 5 1 0 -0.780492 1.269080 -1.301535 6 6 0 -0.886960 -1.219302 -0.242810 7 1 0 -0.850470 -1.284039 -1.319867 8 1 0 -1.300006 -2.118611 0.189098 9 6 0 1.412276 0.021585 -0.279677 10 1 0 1.811604 0.006335 -1.278430 11 6 0 1.070205 1.195376 0.270851 12 1 0 1.321456 2.127468 -0.200641 13 1 0 0.784324 1.266971 1.301512 14 6 0 0.883416 -1.221772 0.242899 15 1 0 0.846755 -1.286266 1.319964 16 1 0 1.293903 -2.122304 -0.188901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075733 0.000000 3 C 1.340854 2.088968 0.000000 4 H 2.109328 2.429227 1.074351 0.000000 5 H 2.108420 3.049682 1.071963 1.812565 0.000000 6 C 1.448697 2.164311 2.424511 3.406761 2.706341 7 H 2.142248 3.058331 2.703602 3.767174 2.554144 8 H 2.149073 2.446643 3.356851 4.249881 3.737423 9 C 2.879392 3.580788 2.744101 3.481473 2.721887 10 H 3.580682 4.434634 3.274223 4.059522 2.883404 11 C 2.744282 3.274482 2.204481 2.563443 2.429590 12 H 3.481621 4.059743 2.563454 2.667065 2.523288 13 H 2.722170 2.883802 2.429684 2.523381 3.037187 14 C 2.612948 3.139646 3.150229 4.009814 3.370194 15 H 2.811852 2.958711 3.516460 4.196046 4.006243 16 H 3.486611 4.043702 4.075039 5.005190 4.128263 6 7 8 9 10 6 C 0.000000 7 H 1.079618 0.000000 8 H 1.079772 1.782013 0.000000 9 C 2.612976 2.811880 3.486640 0.000000 10 H 3.139577 2.958618 4.043656 1.075734 0.000000 11 C 3.150399 3.516657 4.075180 1.340850 2.088962 12 H 4.009957 4.196226 5.005312 2.109322 2.429214 13 H 3.370411 4.006474 4.128445 2.108427 3.049689 14 C 1.835796 2.335054 2.361047 1.448694 2.164307 15 H 2.335062 3.138358 2.565197 2.142228 3.058334 16 H 2.361034 2.565172 2.621309 2.149072 2.446669 11 12 13 14 15 11 C 0.000000 12 H 1.074350 0.000000 13 H 1.071968 1.812575 0.000000 14 C 2.424516 3.406761 2.706348 0.000000 15 H 2.703538 3.767116 2.554067 1.079617 0.000000 16 H 3.356845 4.249878 3.737403 1.079772 1.782014 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): 4.5806218 4.0207375 2.4628355 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 231.6873469382 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) = -231.634777512 A.U. after 11 cycles Convg = 0.3007D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283765 0.004825069 0.001667855 2 1 -0.000453097 0.000117971 -0.000085068 3 6 -0.032328253 -0.000656700 -0.006685546 4 1 -0.001610136 0.000115806 -0.000306517 5 1 0.000702817 -0.000260531 0.001104775 6 6 0.031951408 -0.004358710 0.005662343 7 1 0.000023105 -0.000119397 0.000539748 8 1 0.000590572 0.000347613 -0.000245629 9 6 -0.000261977 0.004821576 -0.001663205 10 1 0.000455682 0.000116300 0.000085978 11 6 0.032314066 -0.000755317 0.006682580 12 1 0.001610407 0.000111804 0.000306879 13 1 -0.000705018 -0.000259759 -0.001107507 14 6 -0.031960264 -0.004274507 -0.005662910 15 1 -0.000023687 -0.000120747 -0.000539171 16 1 -0.000589390 0.000349529 0.000245396 ------------------------------------------------------------------- Cartesian Forces: Max 0.032328253 RMS 0.009559842 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.25705 # 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 -1.411990 0.028939 0.280842 2 1 0 -1.816223 0.012016 1.277559 3 6 0 -1.090064 1.197993 -0.275299 4 1 0 -1.331094 2.131945 0.197192 5 1 0 -0.774360 1.267226 -1.296839 6 6 0 -0.864196 -1.222219 -0.238560 7 1 0 -0.849099 -1.284971 -1.317128 8 1 0 -1.294290 -2.117137 0.187749 9 6 0 1.412012 0.024904 -0.280882 10 1 0 1.816062 0.006753 -1.277652 11 6 0 1.093589 1.194922 0.275247 12 1 0 1.337283 2.128139 -0.197330 13 1 0 0.778178 1.265128 1.296810 14 6 0 0.860646 -1.224628 0.238649 15 1 0 0.845379 -1.287204 1.317225 16 1 0 1.288194 -2.120816 -0.187554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075703 0.000000 3 C 1.334023 2.084519 0.000000 4 H 2.106223 2.428300 1.074063 0.000000 5 H 2.104520 3.047714 1.071450 1.813787 0.000000 6 C 1.461250 2.174467 2.431007 3.414424 2.706541 7 H 2.143995 3.057762 2.703439 3.768396 2.553372 8 H 2.151317 2.448141 3.353537 4.249252 3.732056 9 C 2.879329 3.584746 2.763431 3.491820 2.712149 10 H 3.584649 4.441016 3.296866 4.073843 2.880875 11 C 2.763597 3.297105 2.251988 2.600614 2.442522 12 H 3.491961 4.074049 2.600628 2.697388 2.531625 13 H 2.712414 2.881246 2.442614 2.531712 3.022812 14 C 2.595782 3.126380 3.152540 4.008994 3.352656 15 H 2.811056 2.962038 3.529629 4.205008 3.997749 16 H 3.483078 4.041402 4.083908 5.009459 4.118673 6 7 8 9 10 6 C 0.000000 7 H 1.080498 0.000000 8 H 1.080555 1.776330 0.000000 9 C 2.595810 2.811086 3.483105 0.000000 10 H 3.126319 2.961958 4.041361 1.075703 0.000000 11 C 3.152696 3.529811 4.084037 1.334022 2.084516 12 H 4.009129 4.205180 5.009574 2.106220 2.428292 13 H 3.352857 3.997963 4.118842 2.104521 3.047715 14 C 1.789641 2.312426 2.333005 1.461249 2.174463 15 H 2.312431 3.132264 2.557868 2.143979 3.057767 16 H 2.332994 2.557850 2.609615 2.151314 2.448164 11 12 13 14 15 11 C 0.000000 12 H 1.074063 0.000000 13 H 1.071449 1.813792 0.000000 14 C 2.431013 3.414427 2.706546 0.000000 15 H 2.703383 3.768345 2.553298 1.080498 0.000000 16 H 3.353531 4.249250 3.732032 1.080555 1.776331 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): 4.5757847 4.0117806 2.4575657 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 231.6411461924 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) = -231.640933161 A.U. after 11 cycles Convg = 0.2401D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513260 0.003515917 0.001873732 2 1 -0.000569574 -0.000029485 -0.000119518 3 6 -0.032997715 -0.000188265 -0.007047911 4 1 -0.002340005 0.000205862 -0.000476531 5 1 0.000400318 -0.000144033 0.000993251 6 6 0.031359237 -0.003519779 0.006075050 7 1 0.000391842 -0.000078017 0.000498704 8 1 0.000830593 0.000249902 -0.000153426 9 6 -0.000497191 0.003514395 -0.001869164 10 1 0.000571179 -0.000031282 0.000120312 11 6 0.032988997 -0.000288528 0.007041236 12 1 0.002340450 0.000198875 0.000476999 13 1 -0.000403669 -0.000143541 -0.000991949 14 6 -0.031365923 -0.003436141 -0.006075319 15 1 -0.000392387 -0.000077978 -0.000498631 16 1 -0.000829411 0.000252098 0.000153165 ------------------------------------------------------------------- Cartesian Forces: Max 0.032997715 RMS 0.009564289 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.57127 # 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 -1.411576 0.031208 0.282205 2 1 0 -1.821670 0.011220 1.276472 3 6 0 -1.113842 1.198059 -0.279979 4 1 0 -1.353332 2.132452 0.192076 5 1 0 -0.771090 1.266230 -1.292371 6 6 0 -0.842275 -1.224506 -0.234198 7 1 0 -0.844763 -1.285419 -1.313696 8 1 0 -1.286335 -2.115859 0.186911 9 6 0 1.411608 0.027172 -0.282241 10 1 0 1.821521 0.005940 -1.276558 11 6 0 1.117362 1.194915 0.279923 12 1 0 1.359523 2.128580 -0.192210 13 1 0 0.774883 1.264136 1.292340 14 6 0 0.838721 -1.226857 0.234287 15 1 0 0.841039 -1.287649 1.313793 16 1 0 1.280247 -2.119516 -0.186718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075706 0.000000 3 C 1.328998 2.081381 0.000000 4 H 2.103982 2.427938 1.073910 0.000000 5 H 2.101140 3.045936 1.071010 1.814643 0.000000 6 C 1.472275 2.183657 2.438169 3.422289 2.707132 7 H 2.145154 3.056893 2.703449 3.769328 2.552802 8 H 2.152827 2.449120 3.351088 4.248842 3.727234 9 C 2.879059 3.589419 2.783681 3.507432 2.705513 10 H 3.589331 4.448689 3.321246 4.093731 2.882744 11 C 2.783836 3.321468 2.300385 2.644054 2.458342 12 H 3.507567 4.093926 2.644071 2.739941 2.548237 13 H 2.705750 2.883077 2.458422 2.548305 3.011772 14 C 2.578538 3.113946 3.155502 4.011463 3.337314 15 H 2.806747 2.962849 3.541244 4.215519 3.989154 16 H 3.477271 4.037679 4.092269 5.015821 4.110198 6 7 8 9 10 6 C 0.000000 7 H 1.081219 0.000000 8 H 1.081217 1.770999 0.000000 9 C 2.578565 2.806779 3.477295 0.000000 10 H 3.113892 2.962779 4.037641 1.075707 0.000000 11 C 3.155645 3.541414 4.092387 1.328997 2.081378 12 H 4.011592 4.215685 5.015930 2.103981 2.427932 13 H 3.337493 3.989350 4.110347 2.101144 3.045939 14 C 1.745059 2.287750 2.304003 1.472274 2.183653 15 H 2.287752 3.121800 2.545882 2.145140 3.056899 16 H 2.303996 2.545872 2.593637 2.152824 2.449141 11 12 13 14 15 11 C 0.000000 12 H 1.073910 0.000000 13 H 1.071015 1.814651 0.000000 14 C 2.438177 3.422294 2.707138 0.000000 15 H 2.703398 3.769282 2.552732 1.081218 0.000000 16 H 3.351080 4.248840 3.727212 1.081217 1.771000 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): 4.5713377 3.9987768 2.4509188 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 231.5789496975 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) = -231.646946285 A.U. after 11 cycles Convg = 0.1858D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000659744 0.002209296 0.001891937 2 1 -0.000641479 -0.000187076 -0.000164493 3 6 -0.032047314 0.000020708 -0.006897533 4 1 -0.002965419 0.000222736 -0.000629082 5 1 0.000056459 0.000008297 0.000795253 6 6 0.028256682 -0.002369007 0.005841304 7 1 0.000650930 -0.000022610 0.000404975 8 1 0.000951019 0.000132336 -0.000064119 9 6 -0.000648504 0.002207963 -0.001888289 10 1 0.000642631 -0.000189097 0.000165262 11 6 0.032038269 -0.000075582 0.006895933 12 1 0.002966008 0.000214090 0.000629139 13 1 -0.000057152 0.000007813 -0.000797386 14 6 -0.028260383 -0.002293245 -0.005841935 15 1 -0.000651197 -0.000021559 -0.000404897 16 1 -0.000950296 0.000134937 0.000063931 ------------------------------------------------------------------- Cartesian Forces: Max 0.032047314 RMS 0.008974865 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.88548 # 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 -1.411087 0.032580 0.283651 2 1 0 -1.828115 0.009054 1.274987 3 6 0 -1.138280 1.198336 -0.284876 4 1 0 -1.382597 2.132478 0.185172 5 1 0 -0.770967 1.266367 -1.288301 6 6 0 -0.821873 -1.226076 -0.229970 7 1 0 -0.838228 -1.285278 -1.310005 8 1 0 -1.276889 -2.114802 0.186412 9 6 0 1.411127 0.028543 -0.283685 10 1 0 1.827976 0.003754 -1.275066 11 6 0 1.141794 1.195119 0.284818 12 1 0 1.388786 2.128519 -0.185305 13 1 0 0.774756 1.264269 1.288265 14 6 0 0.818316 -1.228372 0.230059 15 1 0 0.834503 -1.287497 1.310101 16 1 0 1.270807 -2.118435 -0.186221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075738 0.000000 3 C 1.325381 2.079288 0.000000 4 H 2.102399 2.427985 1.073898 0.000000 5 H 2.098337 3.044477 1.070704 1.815312 0.000000 6 C 1.481618 2.191566 2.445588 3.430253 2.708307 7 H 2.145847 3.055709 2.703564 3.770007 2.552624 8 H 2.153768 2.449410 3.349360 4.248595 3.723311 9 C 2.878677 3.594791 2.804976 3.528635 2.702406 10 H 3.594712 4.457555 3.347562 4.119653 2.889442 11 C 2.805120 3.347767 2.350170 2.694647 2.477586 12 H 3.528764 4.119835 2.694665 2.796039 2.573799 13 H 2.702631 2.889754 2.477666 2.573864 3.004656 14 C 2.561857 3.102692 3.159484 4.017629 3.324901 15 H 2.799799 2.961724 3.551786 4.228146 3.981387 16 H 3.469899 4.032946 4.100537 5.024813 4.103694 6 7 8 9 10 6 C 0.000000 7 H 1.081780 0.000000 8 H 1.081780 1.766295 0.000000 9 C 2.561883 2.799832 3.469921 0.000000 10 H 3.102645 2.961666 4.032912 1.075739 0.000000 11 C 3.159617 3.551945 4.100645 1.325381 2.079287 12 H 4.017750 4.228304 5.024916 2.102398 2.427981 13 H 3.325068 3.981572 4.103833 2.098336 3.044476 14 C 1.703483 2.262560 2.275423 1.481619 2.191563 15 H 2.262559 3.108535 2.530827 2.145836 3.055717 16 H 2.275419 2.530824 2.574806 2.153765 2.449429 11 12 13 14 15 11 C 0.000000 12 H 1.073898 0.000000 13 H 1.070703 1.815316 0.000000 14 C 2.445597 3.430260 2.708312 0.000000 15 H 2.703519 3.769965 2.552558 1.081780 0.000000 16 H 3.349352 4.248592 3.723286 1.081781 1.766296 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): 4.5679716 3.9798920 2.4424791 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 231.4874714873 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) = -231.652526577 A.U. after 11 cycles Convg = 0.1617D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604861 0.001146687 0.001742817 2 1 -0.000669592 -0.000322390 -0.000211568 3 6 -0.030130157 -0.000014922 -0.006382060 4 1 -0.003398956 0.000144648 -0.000745430 5 1 -0.000281869 0.000162248 0.000590229 6 6 0.023399230 -0.001174306 0.005029430 7 1 0.000740724 0.000040448 0.000263926 8 1 0.000921650 0.000036548 -0.000011279 9 6 -0.000597565 0.001146172 -0.001739238 10 1 0.000669864 -0.000324376 0.000212258 11 6 0.030124295 -0.000105831 0.006377109 12 1 0.003399222 0.000134492 0.000745523 13 1 0.000280064 0.000161152 -0.000588832 14 6 -0.023399803 -0.001111459 -0.005029967 15 1 -0.000740731 0.000041936 -0.000263998 16 1 -0.000921238 0.000038952 0.000011080 ------------------------------------------------------------------- Cartesian Forces: Max 0.030130157 RMS 0.008015231 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 2.19963 # 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 -1.410699 0.033220 0.285100 2 1 0 -1.835518 0.005469 1.273061 3 6 0 -1.163696 1.198602 -0.289927 4 1 0 -1.419114 2.131634 0.176675 5 1 0 -0.774380 1.267848 -1.284720 6 6 0 -0.803832 -1.226868 -0.226208 7 1 0 -0.830649 -1.284388 -1.306576 8 1 0 -1.267060 -2.113905 0.185937 9 6 0 1.410744 0.029183 -0.285131 10 1 0 1.835381 0.000147 -1.273134 11 6 0 1.167206 1.195309 0.289866 12 1 0 1.425300 2.127568 -0.176807 13 1 0 0.778151 1.265736 1.284683 14 6 0 0.800276 -1.229116 0.226296 15 1 0 0.826926 -1.286592 1.306671 16 1 0 1.260983 -2.117511 -0.185748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075782 0.000000 3 C 1.322793 2.077942 0.000000 4 H 2.101230 2.428174 1.074013 0.000000 5 H 2.096078 3.043330 1.070502 1.815897 0.000000 6 C 1.489142 2.197916 2.452849 3.438083 2.710152 7 H 2.146155 3.054181 2.703652 3.770349 2.552950 8 H 2.154208 2.448822 3.348109 4.248271 3.720460 9 C 2.878493 3.600936 2.827598 3.555511 2.703375 10 H 3.600865 4.467509 3.376012 4.151737 2.901388 11 C 2.827732 3.376203 2.401932 2.752920 2.500867 12 H 3.555635 4.151910 2.752939 2.866297 2.608674 13 H 2.703577 2.901667 2.500935 2.608723 3.002031 14 C 2.546637 3.093109 3.165041 4.027752 3.316254 15 H 2.791501 2.959587 3.562006 4.243330 3.975506 16 H 3.461969 4.027839 4.109322 5.036815 4.100134 6 7 8 9 10 6 C 0.000000 7 H 1.082231 0.000000 8 H 1.082256 1.762427 0.000000 9 C 2.546662 2.791534 3.461989 0.000000 10 H 3.093068 2.959538 4.027809 1.075783 0.000000 11 C 3.165164 3.562154 4.109422 1.322792 2.077940 12 H 4.027866 4.243480 5.036911 2.101229 2.428171 13 H 3.316404 3.975675 4.100257 2.096080 3.043333 14 C 1.666712 2.238899 2.249079 1.489143 2.197913 15 H 2.238896 3.094611 2.515008 2.146146 3.054189 16 H 2.249077 2.515009 2.555222 2.154206 2.448840 11 12 13 14 15 11 C 0.000000 12 H 1.074013 0.000000 13 H 1.070507 1.815905 0.000000 14 C 2.452858 3.438091 2.710158 0.000000 15 H 2.703611 3.770311 2.552888 1.082231 0.000000 16 H 3.348101 4.248267 3.720438 1.082256 1.762427 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): 4.5663283 3.9528376 2.4316371 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 231.3444921131 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) = -231.657508607 A.U. after 11 cycles Convg = 0.1700D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254341 0.000389334 0.001479340 2 1 -0.000658454 -0.000414624 -0.000247856 3 6 -0.027695916 -0.000177194 -0.005602901 4 1 -0.003595063 -0.000025270 -0.000818255 5 1 -0.000568613 0.000292013 0.000387859 6 6 0.017640836 -0.000126582 0.003806118 7 1 0.000682224 0.000105025 0.000119990 8 1 0.000757914 -0.000018526 -0.000004866 9 6 -0.000249676 0.000387349 -0.001476760 10 1 0.000658497 -0.000416669 0.000248491 11 6 0.027687904 -0.000259729 0.005602956 12 1 0.003594869 -0.000035811 0.000818163 13 1 0.000569661 0.000290007 -0.000390156 14 6 -0.017638856 -0.000079261 -0.003806666 15 1 -0.000681938 0.000106496 -0.000120106 16 1 -0.000757732 -0.000016560 0.000004647 ------------------------------------------------------------------- Cartesian Forces: Max 0.027695916 RMS 0.006898776 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 2.51368 # 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 -1.410737 0.033278 0.286466 2 1 0 -1.843809 0.000549 1.270731 3 6 0 -1.190278 1.198686 -0.295027 4 1 0 -1.462492 2.129498 0.166940 5 1 0 -0.781571 1.270750 -1.281726 6 6 0 -0.789077 -1.226859 -0.223262 7 1 0 -0.823176 -1.282575 -1.303848 8 1 0 -1.258159 -2.113054 0.185092 9 6 0 1.410786 0.029239 -0.286495 10 1 0 1.843672 -0.004798 -1.270797 11 6 0 1.193781 1.195313 0.294965 12 1 0 1.468668 2.125304 -0.167074 13 1 0 0.785353 1.268614 1.281684 14 6 0 0.785522 -1.229068 0.223351 15 1 0 0.819458 -1.284764 1.303942 16 1 0 1.252087 -2.116636 -0.184906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.320951 2.077073 0.000000 4 H 2.100262 2.428205 1.074209 0.000000 5 H 2.094377 3.042499 1.070425 1.816517 0.000000 6 C 1.494734 2.202500 2.459549 3.445414 2.712646 7 H 2.146112 3.052303 2.703542 3.770170 2.553760 8 H 2.154135 2.447226 3.347050 4.247508 3.718712 9 C 2.879113 3.608069 2.851878 3.587814 2.708922 10 H 3.608005 4.478494 3.406663 4.189633 2.918739 11 C 2.852002 3.406837 2.455980 2.818666 2.528569 12 H 3.587930 4.189793 2.818685 2.950132 2.652600 13 H 2.709119 2.919007 2.528641 2.652655 3.004385 14 C 2.533981 3.085830 3.172773 4.041870 3.312118 15 H 2.783211 2.957385 3.572571 4.261133 3.972357 16 H 3.454700 4.023173 4.119300 5.051968 4.100385 6 7 8 9 10 6 C 0.000000 7 H 1.082558 0.000000 8 H 1.082651 1.759502 0.000000 9 C 2.534004 2.783244 3.454718 0.000000 10 H 3.085795 2.957344 4.023146 1.075825 0.000000 11 C 3.172885 3.572709 4.119390 1.320952 2.077073 12 H 4.041975 4.261272 5.052057 2.100261 2.428202 13 H 3.312262 3.972519 4.100504 2.094374 3.042496 14 C 1.636714 2.218808 2.227000 1.494735 2.202497 15 H 2.218804 3.082015 2.500876 2.146104 3.052312 16 H 2.226999 2.500880 2.537369 2.154132 2.447242 11 12 13 14 15 11 C 0.000000 12 H 1.074209 0.000000 13 H 1.070422 1.816518 0.000000 14 C 2.459558 3.445421 2.712653 0.000000 15 H 2.703504 3.770136 2.553703 1.082558 0.000000 16 H 3.347041 4.247503 3.718689 1.082651 1.759502 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): 4.5669260 3.9154885 2.4177461 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 231.1222950173 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) = -231.661846204 A.U. after 11 cycles Convg = 0.1845D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409473 -0.000066383 0.001147901 2 1 -0.000619561 -0.000456918 -0.000262668 3 6 -0.025028898 -0.000358893 -0.004691880 4 1 -0.003543202 -0.000250101 -0.000843127 5 1 -0.000799650 0.000378991 0.000222280 6 6 0.012041264 0.000651602 0.002480881 7 1 0.000528855 0.000164021 -0.000018851 8 1 0.000522320 -0.000033035 -0.000038105 9 6 0.000412180 -0.000069112 -0.001145089 10 1 0.000618906 -0.000458685 0.000263196 11 6 0.025024866 -0.000434430 0.004686264 12 1 0.003542227 -0.000260571 0.000843139 13 1 0.000797993 0.000376649 -0.000219264 14 6 -0.012037192 0.000683454 -0.002481379 15 1 -0.000528328 0.000165139 0.000018793 16 1 -0.000522306 -0.000031728 0.000037909 ------------------------------------------------------------------- Cartesian Forces: Max 0.025028898 RMS 0.005834254 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 = 2.82759 # 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 -1.411642 0.032922 0.287646 2 1 0 -1.852767 -0.005457 1.268146 3 6 0 -1.217858 1.198459 -0.300009 4 1 0 -1.510973 2.125790 0.156651 5 1 0 -0.792747 1.274991 -1.279364 6 6 0 -0.778096 -1.226098 -0.221369 7 1 0 -0.816830 -1.279708 -1.302183 8 1 0 -1.251295 -2.112136 0.183489 9 6 0 1.411693 0.028878 -0.287671 10 1 0 1.852623 -0.010830 -1.268207 11 6 0 1.221357 1.195003 0.299943 12 1 0 1.517138 2.121454 -0.156784 13 1 0 0.796512 1.272820 1.279321 14 6 0 0.774545 -1.228279 0.221456 15 1 0 0.813122 -1.281885 1.302276 16 1 0 1.245227 -2.115701 -0.183305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.319609 2.076448 0.000000 4 H 2.099315 2.427851 1.074430 0.000000 5 H 2.093153 3.041874 1.070379 1.817098 0.000000 6 C 1.498536 2.205343 2.465371 3.451835 2.715698 7 H 2.145776 3.050160 2.703052 3.769277 2.554915 8 H 2.153563 2.444657 3.345882 4.245960 3.717908 9 C 2.881358 3.616413 2.877952 3.624422 2.719523 10 H 3.616355 4.490327 3.439134 4.231920 2.941334 11 C 2.878067 3.439297 2.511917 2.890074 2.560707 12 H 3.624533 4.232073 2.890093 3.044293 2.704117 13 H 2.719689 2.941563 2.560761 2.704151 3.012078 14 C 2.524762 3.081172 3.182869 4.059258 3.312888 15 H 2.776286 2.955909 3.583895 4.280903 3.972568 16 H 3.449250 4.019628 4.130867 5.069759 4.105055 6 7 8 9 10 6 C 0.000000 7 H 1.082836 0.000000 8 H 1.083001 1.757532 0.000000 9 C 2.524784 2.776318 3.449267 0.000000 10 H 3.081141 2.955873 4.019604 1.075847 0.000000 11 C 3.182972 3.584021 4.130949 1.319608 2.076445 12 H 4.059357 4.281033 5.069842 2.099315 2.427848 13 H 3.313012 3.972711 4.105154 2.093156 3.041879 14 C 1.614556 2.203768 2.210583 1.498537 2.205341 15 H 2.203765 3.072451 2.490546 2.145768 3.050168 16 H 2.210582 2.490551 2.523326 2.153561 2.444672 11 12 13 14 15 11 C 0.000000 12 H 1.074429 0.000000 13 H 1.070388 1.817108 0.000000 14 C 2.465379 3.451843 2.715705 0.000000 15 H 2.703017 3.769246 2.554862 1.082836 0.000000 16 H 3.345872 4.245954 3.717888 1.083001 1.757531 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): 4.5700766 3.8672958 2.4005787 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 230.8034608482 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) = -231.665592793 A.U. after 11 cycles Convg = 0.1814D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001262561 -0.000329359 0.000812268 2 1 -0.000567867 -0.000450273 -0.000245649 3 6 -0.022370451 -0.000440070 -0.003717757 4 1 -0.003291861 -0.000476071 -0.000820464 5 1 -0.000936792 0.000408028 0.000046106 6 6 0.007539832 0.001120407 0.001331901 7 1 0.000374226 0.000208530 -0.000094032 8 1 0.000315508 -0.000008567 -0.000096537 9 6 0.001264339 -0.000335621 -0.000811010 10 1 0.000567600 -0.000452186 0.000246132 11 6 0.022361377 -0.000505737 0.003721447 12 1 0.003290300 -0.000485585 0.000820368 13 1 0.000940229 0.000404956 -0.000050712 14 6 -0.007535001 0.001140188 -0.001332142 15 1 -0.000373562 0.000209263 0.000093817 16 1 -0.000315315 -0.000007904 0.000096267 ------------------------------------------------------------------- Cartesian Forces: Max 0.022370451 RMS 0.004958981 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 = 0.31385 NET REACTION COORDINATE UP TO THIS POINT = 3.14144 # 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 -1.413796 0.032271 0.288568 2 1 0 -1.862157 -0.012176 1.265519 3 6 0 -1.246009 1.197904 -0.304686 4 1 0 -1.562116 2.120525 0.146485 5 1 0 -0.807485 1.280190 -1.277699 6 6 0 -0.770531 -1.224693 -0.220492 7 1 0 -0.811734 -1.275811 -1.301541 8 1 0 -1.246568 -2.111108 0.180944 9 6 0 1.413847 0.028220 -0.288592 10 1 0 1.862005 -0.017580 -1.265574 11 6 0 1.249500 1.194365 0.304620 12 1 0 1.568258 2.116037 -0.146625 13 1 0 0.811291 1.277976 1.277649 14 6 0 0.766987 -1.226854 0.220580 15 1 0 0.808037 -1.277979 1.301633 16 1 0 1.240504 -2.114661 -0.180762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.318636 2.075928 0.000000 4 H 2.098330 2.427071 1.074573 0.000000 5 H 2.092392 3.041464 1.070434 1.817671 0.000000 6 C 1.500964 2.206825 2.470252 3.457132 2.719098 7 H 2.145229 3.047944 2.702144 3.767619 2.556116 8 H 2.152585 2.441469 3.344457 4.243521 3.717706 9 C 2.885948 3.626168 2.905728 3.663794 2.734973 10 H 3.626116 4.502871 3.472818 4.276682 2.968254 11 C 2.905832 3.472963 2.568819 2.964449 2.596591 12 H 3.663894 4.276820 2.964465 3.144070 2.760819 13 H 2.735156 2.968495 2.596668 2.760885 3.024937 14 C 2.519094 3.078918 3.194919 4.078622 3.317992 15 H 2.771209 2.955249 3.595742 4.301374 3.975814 16 H 3.445998 4.017297 4.143814 5.089064 4.113702 6 7 8 9 10 6 C 0.000000 7 H 1.083041 0.000000 8 H 1.083279 1.756292 0.000000 9 C 2.519114 2.771240 3.446011 0.000000 10 H 3.078890 2.955219 4.017275 1.075843 0.000000 11 C 3.195013 3.595860 4.143887 1.318638 2.075930 12 H 4.078709 4.301491 5.089136 2.098328 2.427068 13 H 3.318123 3.975961 4.113811 2.092385 3.041456 14 C 1.599534 2.193537 2.199517 1.500964 2.206822 15 H 2.193532 3.065971 2.484241 2.145221 3.047952 16 H 2.199519 2.484249 2.513239 2.152583 2.441481 11 12 13 14 15 11 C 0.000000 12 H 1.074574 0.000000 13 H 1.070422 1.817664 0.000000 14 C 2.470260 3.457137 2.719106 0.000000 15 H 2.702112 3.767589 2.556069 1.083040 0.000000 16 H 3.344447 4.243512 3.717684 1.083279 1.756292 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): 4.5757633 3.8099999 2.3805600 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 230.3942418419 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) = -231.668847319 A.U. after 10 cycles Convg = 0.9538D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002090013 -0.000463122 0.000500636 2 1 -0.000521135 -0.000414356 -0.000201814 3 6 -0.019843357 -0.000458678 -0.002839220 4 1 -0.002929317 -0.000626375 -0.000745977 5 1 -0.001013605 0.000382633 -0.000080462 6 6 0.004543788 0.001365915 0.000513571 7 1 0.000252028 0.000232819 -0.000134261 8 1 0.000174602 0.000015085 -0.000155335 9 6 0.002090539 -0.000469371 -0.000497815 10 1 0.000519893 -0.000415581 0.000202152 11 6 0.019844590 -0.000519835 0.002827865 12 1 0.002927186 -0.000634828 0.000746009 13 1 0.001008619 0.000379975 0.000089024 14 6 -0.004537912 0.001376961 -0.000514069 15 1 -0.000251207 0.000233230 0.000134481 16 1 -0.000174700 0.000015528 0.000155215 ------------------------------------------------------------------- Cartesian Forces: Max 0.019844590 RMS 0.004286757 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 = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 3.45540 # 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 -1.417368 0.031424 0.289203 2 1 0 -1.871849 -0.019336 1.263011 3 6 0 -1.274368 1.197050 -0.308925 4 1 0 -1.613726 2.113966 0.137022 5 1 0 -0.825419 1.285867 -1.276649 6 6 0 -0.765342 -1.222764 -0.220441 7 1 0 -0.807636 -1.270988 -1.301787 8 1 0 -1.243438 -2.110012 0.177354 9 6 0 1.417420 0.027361 -0.289223 10 1 0 1.871684 -0.024764 -1.263060 11 6 0 1.277854 1.193426 0.308854 12 1 0 1.619852 2.109330 -0.137154 13 1 0 0.829169 1.283595 1.276603 14 6 0 0.761806 -1.224913 0.220529 15 1 0 0.803959 -1.273150 1.301880 16 1 0 1.237376 -2.113557 -0.177176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.317911 2.075467 0.000000 4 H 2.097307 2.425996 1.074601 0.000000 5 H 2.091871 3.041126 1.070482 1.818142 0.000000 6 C 1.502618 2.207539 2.474355 3.461401 2.722575 7 H 2.144598 3.045878 2.700893 3.765351 2.557041 8 H 2.151397 2.438130 3.342765 4.240369 3.717642 9 C 2.893202 3.637431 2.935010 3.704518 2.754847 10 H 3.637381 4.516094 3.507256 4.322324 2.998718 11 C 2.935107 3.507397 2.625928 3.039434 2.635550 12 H 3.704616 4.322460 3.039452 3.245184 2.820619 13 H 2.754963 2.998885 2.635575 2.820621 3.042493 14 C 2.516326 3.078364 3.208150 4.098566 3.326386 15 H 2.767982 2.955251 3.607773 4.321418 3.981489 16 H 3.444723 4.015866 4.157683 5.108763 4.125537 6 7 8 9 10 6 C 0.000000 7 H 1.083246 0.000000 8 H 1.083525 1.755489 0.000000 9 C 2.516345 2.768009 3.444738 0.000000 10 H 3.078338 2.955221 4.015848 1.075840 0.000000 11 C 3.208236 3.607876 4.157752 1.317908 2.075460 12 H 4.098651 4.321530 5.108834 2.097308 2.425993 13 H 3.326476 3.981598 4.125605 2.091882 3.041139 14 C 1.589542 2.186943 2.192321 1.502619 2.207537 15 H 2.186940 3.062079 2.481276 2.144591 3.045886 16 H 2.192319 2.481279 2.506021 2.151395 2.438144 11 12 13 14 15 11 C 0.000000 12 H 1.074601 0.000000 13 H 1.070507 1.818166 0.000000 14 C 2.474362 3.461409 2.722579 0.000000 15 H 2.700865 3.765325 2.556994 1.083247 0.000000 16 H 3.342753 4.240362 3.717626 1.083524 1.755489 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): 4.5837882 3.7464676 2.3584765 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 229.9179130181 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) = -231.671699579 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002706080 -0.000573157 0.000256832 2 1 -0.000473904 -0.000367255 -0.000152466 3 6 -0.017558229 -0.000449330 -0.002065869 4 1 -0.002544369 -0.000675198 -0.000633008 5 1 -0.000998851 0.000329861 -0.000215707 6 6 0.002713607 0.001488688 -0.000037469 7 1 0.000197429 0.000242120 -0.000117955 8 1 0.000115953 0.000037250 -0.000203408 9 6 0.002706810 -0.000584775 -0.000258066 10 1 0.000474424 -0.000369491 0.000152785 11 6 0.017542209 -0.000497680 0.002082619 12 1 0.002542191 -0.000682527 0.000633028 13 1 0.001009606 0.000326107 0.000200406 14 6 -0.002708689 0.001495808 0.000037874 15 1 -0.000196767 0.000242370 0.000117398 16 1 -0.000115341 0.000037210 0.000203006 ------------------------------------------------------------------- Cartesian Forces: Max 0.017558229 RMS 0.003757676 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 3.76951 # 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 -1.422294 0.030368 0.289575 2 1 0 -1.881787 -0.026796 1.260688 3 6 0 -1.302752 1.195966 -0.312677 4 1 0 -1.664743 2.106481 0.128436 5 1 0 -0.845607 1.291586 -1.276196 6 6 0 -0.761771 -1.220359 -0.221057 7 1 0 -0.803757 -1.265352 -1.302623 8 1 0 -1.240972 -2.108934 0.172777 9 6 0 1.422344 0.026287 -0.289597 10 1 0 1.881610 -0.032264 -1.260736 11 6 0 1.306223 1.192260 0.312612 12 1 0 1.670827 2.101691 -0.128587 13 1 0 0.849496 1.289261 1.276138 14 6 0 0.758243 -1.222499 0.221144 15 1 0 0.800092 -1.267506 1.302713 16 1 0 1.234920 -2.112475 -0.172599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.317428 2.075067 0.000000 4 H 2.096424 2.424866 1.074549 0.000000 5 H 2.091621 3.040984 1.070745 1.818798 0.000000 6 C 1.503780 2.207849 2.477838 3.464876 2.725842 7 H 2.143962 3.044131 2.699458 3.762776 2.557418 8 H 2.150147 2.435055 3.340935 4.236894 3.717443 9 C 2.903002 3.650135 2.965607 3.745940 2.778122 10 H 3.650092 4.529985 3.542248 4.368140 3.031589 11 C 2.965693 3.542366 2.682862 3.113898 2.676668 12 H 3.746016 4.368250 3.113903 3.345461 2.881964 13 H 2.778336 3.031856 2.676790 2.882094 3.063950 14 C 2.515771 3.078980 3.222055 4.118442 3.336913 15 H 2.765850 2.955267 3.619410 4.340291 3.988490 16 H 3.444730 4.014751 4.171951 5.128182 4.139342 6 7 8 9 10 6 C 0.000000 7 H 1.083316 0.000000 8 H 1.083654 1.754877 0.000000 9 C 2.515786 2.765878 3.444737 0.000000 10 H 3.078955 2.955243 4.014728 1.075856 0.000000 11 C 3.222131 3.619511 4.172007 1.317434 2.075079 12 H 4.118506 4.340381 5.128232 2.096418 2.424862 13 H 3.337059 3.988647 4.139468 2.091598 3.040957 14 C 1.583031 2.182556 2.187458 1.503779 2.207845 15 H 2.182547 3.059431 2.480061 2.143957 3.044138 16 H 2.187462 2.480076 2.499868 2.150144 2.435062 11 12 13 14 15 11 C 0.000000 12 H 1.074549 0.000000 13 H 1.070697 1.818757 0.000000 14 C 2.477843 3.464875 2.725853 0.000000 15 H 2.699429 3.762750 2.557381 1.083314 0.000000 16 H 3.340925 4.236879 3.717417 1.083656 1.754877 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): 4.5939132 3.6791253 2.3350114 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 229.3967166389 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) = -231.674211592 A.U. after 10 cycles Convg = 0.8174D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003087653 -0.000601882 0.000055366 2 1 -0.000428014 -0.000329818 -0.000112896 3 6 -0.015447581 -0.000496792 -0.001535173 4 1 -0.002167324 -0.000654986 -0.000507332 5 1 -0.001009809 0.000272148 -0.000209154 6 6 0.001817847 0.001584443 -0.000334490 7 1 0.000146826 0.000242185 -0.000157379 8 1 0.000058854 0.000016015 -0.000228821 9 6 0.003086099 -0.000606880 -0.000049261 10 1 0.000425177 -0.000329433 0.000113051 11 6 0.015467093 -0.000551039 0.001497675 12 1 0.002165327 -0.000660652 0.000507079 13 1 0.000989235 0.000270764 0.000240485 14 6 -0.001810690 0.001587062 0.000333325 15 1 -0.000145742 0.000242382 0.000158510 16 1 -0.000059644 0.000016483 0.000229015 ------------------------------------------------------------------- Cartesian Forces: Max 0.015467093 RMS 0.003318447 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.08374 # 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 -1.428398 0.029178 0.289708 2 1 0 -1.891750 -0.034620 1.258608 3 6 0 -1.331065 1.194629 -0.315914 4 1 0 -1.714052 2.098303 0.121201 5 1 0 -0.868354 1.297286 -1.276060 6 6 0 -0.758833 -1.217541 -0.222217 7 1 0 -0.800114 -1.258863 -1.304169 8 1 0 -1.239117 -2.107903 0.166987 9 6 0 1.428452 0.025080 -0.289718 10 1 0 1.891559 -0.040096 -1.258642 11 6 0 1.334543 1.190835 0.315831 12 1 0 1.720141 2.093381 -0.121318 13 1 0 0.871982 1.294877 1.276015 14 6 0 0.755316 -1.219678 0.222304 15 1 0 0.796484 -1.261018 1.304263 16 1 0 1.233055 -2.111439 -0.166818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075886 0.000000 3 C 1.317015 2.074738 0.000000 4 H 2.095535 2.423763 1.074418 0.000000 5 H 2.091262 3.040699 1.070757 1.819113 0.000000 6 C 1.504890 2.208086 2.480886 3.467737 2.728908 7 H 2.143417 3.042740 2.697811 3.759990 2.557214 8 H 2.148954 2.432297 3.338917 4.233181 3.716875 9 C 2.915020 3.663962 2.997243 3.787141 2.804763 10 H 3.663919 4.544227 3.577512 4.413292 3.066923 11 C 2.997328 3.577644 2.739450 3.186740 2.719964 12 H 3.787238 4.413427 3.186766 3.442749 2.944062 13 H 2.804736 3.066933 2.719872 2.943919 3.088991 14 C 2.516504 3.079813 3.235977 4.137269 3.349105 15 H 2.764784 2.955121 3.630653 4.357460 3.996833 16 H 3.445866 4.013655 4.186530 5.146875 4.155207 6 7 8 9 10 6 C 0.000000 7 H 1.083528 0.000000 8 H 1.083926 1.754392 0.000000 9 C 2.516520 2.764801 3.445884 0.000000 10 H 3.079794 2.955092 4.013648 1.075885 0.000000 11 C 3.236046 3.630728 4.186592 1.317002 2.074711 12 H 4.137353 4.357563 5.146951 2.095545 2.423760 13 H 3.349104 3.996854 4.155188 2.091307 3.040753 14 C 1.578053 2.179683 2.183980 1.504891 2.208089 15 H 2.179688 3.058275 2.480783 2.143409 3.042748 16 H 2.183973 2.480772 2.494609 2.148953 2.432317 11 12 13 14 15 11 C 0.000000 12 H 1.074418 0.000000 13 H 1.070860 1.819209 0.000000 14 C 2.480891 3.467754 2.728902 0.000000 15 H 2.697793 3.759975 2.557166 1.083531 0.000000 16 H 3.338902 4.233182 3.716871 1.083923 1.754391 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): 4.6060659 3.6101399 2.3108667 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 228.8551594933 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) = -231.676427070 A.U. after 10 cycles Convg = 0.7640D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003163985 -0.000746132 -0.000058823 2 1 -0.000365077 -0.000286476 -0.000080933 3 6 -0.013657808 -0.000495999 -0.000984031 4 1 -0.001864731 -0.000571813 -0.000376859 5 1 -0.000869624 0.000221904 -0.000360995 6 6 0.001062325 0.001599258 -0.000600788 7 1 0.000187899 0.000243358 -0.000088192 8 1 0.000110790 0.000063874 -0.000264094 9 6 0.003166031 -0.000767120 0.000048085 10 1 0.000369160 -0.000291544 0.000081232 11 6 0.013605032 -0.000517647 0.001059479 12 1 0.001862126 -0.000578589 0.000377833 13 1 0.000914064 0.000215694 0.000296114 14 6 -0.001059760 0.001604619 0.000602984 15 1 -0.000187742 0.000243541 0.000085899 16 1 -0.000108700 0.000063070 0.000263089 ------------------------------------------------------------------- Cartesian Forces: Max 0.013657808 RMS 0.002937379 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 = 4.39802 # 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 -1.435373 0.027660 0.289640 2 1 0 -1.901567 -0.042683 1.256750 3 6 0 -1.359277 1.193155 -0.318709 4 1 0 -1.762400 2.089745 0.114746 5 1 0 -0.891639 1.302606 -1.276490 6 6 0 -0.756965 -1.214235 -0.223970 7 1 0 -0.795456 -1.251610 -1.305985 8 1 0 -1.236483 -2.106978 0.160358 9 6 0 1.435412 0.023536 -0.289675 10 1 0 1.901346 -0.048240 -1.256809 11 6 0 1.362718 1.189289 0.318662 12 1 0 1.768377 2.084660 -0.114938 13 1 0 0.895872 1.300156 1.276415 14 6 0 0.753459 -1.216362 0.224056 15 1 0 0.791819 -1.253738 1.306070 16 1 0 1.230448 -2.110508 -0.160175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075912 0.000000 3 C 1.316913 2.074475 0.000000 4 H 2.095169 2.422971 1.074367 0.000000 5 H 2.091387 3.040899 1.071453 1.820261 0.000000 6 C 1.505435 2.207981 2.483402 3.470146 2.731378 7 H 2.142906 3.041808 2.696199 3.757408 2.556197 8 H 2.147778 2.430170 3.336984 4.229794 3.716008 9 C 2.928656 3.678484 3.029710 3.828678 2.832841 10 H 3.678445 4.558526 3.612860 4.458159 3.102569 11 C 3.029775 3.612938 2.795624 3.258644 2.763960 12 H 3.828700 4.458207 3.258607 3.538243 3.006076 13 H 2.833315 3.103107 2.764339 3.006549 3.116493 14 C 2.518506 3.081094 3.250234 4.155940 3.362021 15 H 2.763240 2.953543 3.640661 4.372890 4.004815 16 H 3.446838 4.011620 4.200714 5.164770 4.171182 6 7 8 9 10 6 C 0.000000 7 H 1.083344 0.000000 8 H 1.083806 1.753945 0.000000 9 C 2.518514 2.763269 3.446831 0.000000 10 H 3.081058 2.953516 4.011575 1.075915 0.000000 11 C 3.250298 3.640766 4.200747 1.316943 2.074538 12 H 4.155953 4.372931 5.164765 2.095144 2.422976 13 H 3.362319 4.005108 4.171460 2.091291 3.040785 14 C 1.575473 2.177477 2.181083 1.505433 2.207966 15 H 2.177457 3.056514 2.480863 2.142906 3.041813 16 H 2.181097 2.480902 2.487670 2.147772 2.430156 11 12 13 14 15 11 C 0.000000 12 H 1.074364 0.000000 13 H 1.071227 1.820048 0.000000 14 C 2.483405 3.470118 2.731410 0.000000 15 H 2.696161 3.757370 2.556185 1.083339 0.000000 16 H 3.336981 4.229757 3.715960 1.083812 1.753945 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): 4.6200277 3.5403506 2.2862913 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 228.2986102950 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) = -231.678379348 A.U. after 10 cycles Convg = 0.7067D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003197179 -0.000552343 -0.000232632 2 1 -0.000327476 -0.000276188 -0.000053334 3 6 -0.011832954 -0.000657465 -0.000862256 4 1 -0.001526325 -0.000539984 -0.000283916 5 1 -0.001010571 0.000177621 -0.000070957 6 6 0.001314320 0.001686138 -0.000574299 7 1 0.000090204 0.000238134 -0.000256921 8 1 -0.000046554 -0.000049549 -0.000255796 9 6 0.003189348 -0.000536923 0.000260317 10 1 0.000317026 -0.000267779 0.000053029 11 6 0.011937278 -0.000737721 0.000692785 12 1 0.001527420 -0.000539408 0.000280675 13 1 0.000913093 0.000183085 0.000214263 14 6 -0.001302148 0.001681687 0.000570074 15 1 -0.000088155 0.000238466 0.000261607 16 1 0.000042674 -0.000047773 0.000257363 ------------------------------------------------------------------- Cartesian Forces: Max 0.011937278 RMS 0.002596940 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.71229 # 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 -1.443046 0.026246 0.289382 2 1 0 -1.910866 -0.051436 1.255235 3 6 0 -1.387300 1.191296 -0.320878 4 1 0 -1.807322 2.080553 0.110830 5 1 0 -0.919213 1.308336 -1.276572 6 6 0 -0.753706 -1.210661 -0.226091 7 1 0 -0.791406 -1.243116 -1.308967 8 1 0 -1.235714 -2.106008 0.151531 9 6 0 1.443112 0.022106 -0.289350 10 1 0 1.910681 -0.056899 -1.255212 11 6 0 1.390790 1.187321 0.320741 12 1 0 1.813467 2.075386 -0.110863 13 1 0 0.922102 1.305750 1.276542 14 6 0 0.750216 -1.212798 0.226179 15 1 0 0.787858 -1.245284 1.309067 16 1 0 1.229636 -2.109538 -0.151391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.316383 2.074280 0.000000 4 H 2.093980 2.421933 1.074043 0.000000 5 H 2.090542 3.040132 1.070586 1.819325 0.000000 6 C 1.506931 2.208427 2.485925 3.472133 2.734272 7 H 2.142577 3.041123 2.694025 3.754289 2.554856 8 H 2.146741 2.428016 3.334421 4.225599 3.714484 9 C 2.943613 3.693281 3.062553 3.868162 2.865235 10 H 3.693259 4.572372 3.647964 4.500924 3.142072 11 C 3.062630 3.648113 2.851223 3.327138 2.811079 12 H 3.868339 4.501139 3.327256 3.627573 3.068352 13 H 2.864531 3.141355 2.810371 3.067403 3.147831 14 C 2.519845 3.080434 3.263113 4.171386 3.376591 15 H 2.762875 2.951488 3.650336 4.385422 4.015046 16 H 3.449505 4.009630 4.215754 5.181577 4.191115 6 7 8 9 10 6 C 0.000000 7 H 1.084018 0.000000 8 H 1.084701 1.753582 0.000000 9 C 2.519866 2.762875 3.449544 0.000000 10 H 3.080456 2.951486 4.009685 1.075988 0.000000 11 C 3.263159 3.650336 4.215824 1.316312 2.074126 12 H 4.171541 4.385576 5.181738 2.094034 2.421905 13 H 3.376175 4.014684 4.190693 2.090745 3.040375 14 C 1.570457 2.175820 2.178833 1.506938 2.208461 15 H 2.175851 3.057480 2.485071 2.142563 3.041137 16 H 2.178808 2.485011 2.483893 2.146744 2.428080 11 12 13 14 15 11 C 0.000000 12 H 1.074056 0.000000 13 H 1.071097 1.819825 0.000000 14 C 2.485930 3.472211 2.734207 0.000000 15 H 2.694046 3.754321 2.554771 1.084029 0.000000 16 H 3.334391 4.225647 3.714534 1.084688 1.753580 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): 4.6361807 3.4723672 2.2622994 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 227.7701765192 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) = -231.680096331 A.U. after 10 cycles Convg = 0.6767D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002706710 -0.001153640 -0.000139101 2 1 -0.000212475 -0.000196849 -0.000041873 3 6 -0.010764501 -0.000430264 -0.000068718 4 1 -0.001450782 -0.000328847 -0.000140607 5 1 -0.000446312 0.000149973 -0.000774559 6 6 -0.000371094 0.001450217 -0.001082772 7 1 0.000343327 0.000249193 0.000110624 8 1 0.000359167 0.000280614 -0.000354684 9 6 0.002721982 -0.001224630 0.000073266 10 1 0.000233557 -0.000220730 0.000043334 11 6 0.010520269 -0.000349607 0.000452608 12 1 0.001440377 -0.000347115 0.000150411 13 1 0.000667019 0.000128233 0.000450879 14 6 0.000361941 0.001466741 0.001089735 15 1 -0.000344992 0.000249429 -0.000119350 16 1 -0.000350772 0.000277282 0.000350807 ------------------------------------------------------------------- Cartesian Forces: Max 0.010764501 RMS 0.002321606 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 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 -1.442986 0.025967 0.289328 2 1 0 -1.910358 -0.051019 1.255348 3 6 0 -1.387345 1.191375 -0.320959 4 1 0 -1.808183 2.080510 0.110219 5 1 0 -0.917616 1.307814 -1.277592 6 6 0 -0.754801 -1.210451 -0.226179 7 1 0 -0.790321 -1.243347 -1.308488 8 1 0 -1.234118 -2.105869 0.152104 9 6 0 1.443037 0.021814 -0.289354 10 1 0 1.910187 -0.056622 -1.255373 11 6 0 1.390758 1.187432 0.320906 12 1 0 1.814169 2.075298 -0.110354 13 1 0 0.921803 1.305249 1.277393 14 6 0 0.751307 -1.212577 0.226266 15 1 0 0.786723 -1.245485 1.308573 16 1 0 1.228081 -2.109394 -0.151938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075899 0.000000 3 C 1.316709 2.074085 0.000000 4 H 2.094420 2.421813 1.074048 0.000000 5 H 2.091503 3.041011 1.072077 1.821040 0.000000 6 C 1.506014 2.207831 2.485531 3.471773 2.733796 7 H 2.142463 3.041280 2.694351 3.754571 2.554522 8 H 2.146435 2.428345 3.334530 4.225764 3.714490 9 C 2.943470 3.692785 3.062667 3.868891 2.864104 10 H 3.692789 4.571686 3.647512 4.500939 3.139849 11 C 3.062695 3.647507 2.851291 3.327943 2.810387 12 H 3.868923 4.500941 3.327967 3.629066 3.068245 13 H 2.864447 3.140236 2.810668 3.068574 3.148240 14 C 2.520494 3.081020 3.263782 4.172395 3.376279 15 H 2.761712 2.950225 3.649689 4.385412 4.014020 16 H 3.448055 4.008386 4.214747 5.181016 4.189084 6 7 8 9 10 6 C 0.000000 7 H 1.083392 0.000000 8 H 1.083797 1.753348 0.000000 9 C 2.520507 2.761731 3.448054 0.000000 10 H 3.081027 2.950235 4.008374 1.075906 0.000000 11 C 3.263827 3.649756 4.214772 1.316744 2.074158 12 H 4.172430 4.385465 5.181033 2.094416 2.421853 13 H 3.376459 4.014162 4.189272 2.091312 3.040806 14 C 1.572600 2.175553 2.178389 1.506013 2.207825 15 H 2.175543 3.055500 2.482233 2.142467 3.041280 16 H 2.178401 2.482256 2.480902 2.146424 2.428315 11 12 13 14 15 11 C 0.000000 12 H 1.074043 0.000000 13 H 1.071759 1.820751 0.000000 14 C 2.485538 3.471759 2.733750 0.000000 15 H 2.694333 3.754544 2.554499 1.083387 0.000000 16 H 3.334532 4.225740 3.714375 1.083804 1.753347 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): 4.6364337 3.4717067 2.2621782 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 227.7635306929 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) = -231.680099263 A.U. after 8 cycles Convg = 0.9822D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002937503 -0.000526443 -0.000284369 2 1 -0.000295596 -0.000271065 0.000005665 3 6 -0.010214062 -0.000758604 -0.000924320 4 1 -0.001344736 -0.000328659 -0.000155587 5 1 -0.001052615 0.000123998 0.000194812 6 6 0.001108782 0.001669890 -0.000784137 7 1 0.000076657 0.000254114 -0.000286560 8 1 -0.000096812 -0.000139686 -0.000230261 9 6 0.002933219 -0.000500979 0.000307366 10 1 0.000284572 -0.000263186 -0.000002500 11 6 0.010345454 -0.000854254 0.000699889 12 1 0.001345614 -0.000327898 0.000147549 13 1 0.000926493 0.000141720 0.000010696 14 6 -0.001096355 0.001664536 0.000778498 15 1 -0.000075563 0.000254649 0.000290746 16 1 0.000092451 -0.000138134 0.000232512 ------------------------------------------------------------------- Cartesian Forces: Max 0.010345454 RMS 0.002272368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046150 Magnitude of corrector gradient = 0.0158051770 Magnitude of analytic gradient = 0.0157434251 Magnitude of difference = 0.0018353550 Angle between gradients (degrees)= 6.6664 Pt 16 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: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 5.02636 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450705 0.024473 0.289059 2 1 0 -1.918775 -0.060088 1.254332 3 6 0 -1.415256 1.189398 -0.322785 4 1 0 -1.851429 2.071363 0.107640 5 1 0 -0.947778 1.313332 -1.278099 6 6 0 -0.751011 -1.206704 -0.228655 7 1 0 -0.786035 -1.234024 -1.311998 8 1 0 -1.234036 -2.104859 0.141856 9 6 0 1.450823 0.020296 -0.288972 10 1 0 1.918841 -0.065581 -1.254153 11 6 0 1.418712 1.185346 0.322609 12 1 0 1.857721 2.066056 -0.107560 13 1 0 0.949976 1.310718 1.277752 14 6 0 0.747527 -1.208850 0.228737 15 1 0 0.782526 -1.236250 1.312081 16 1 0 1.227947 -2.108388 -0.141772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076101 0.000000 3 C 1.316305 2.074138 0.000000 4 H 2.093621 2.421265 1.073953 0.000000 5 H 2.090473 3.040119 1.070756 1.819744 0.000000 6 C 1.507778 2.208541 2.488249 3.474152 2.736902 7 H 2.142191 3.040933 2.692106 3.751802 2.552711 8 H 2.145384 2.426430 3.331796 4.221751 3.712445 9 C 2.958547 3.707080 3.095537 3.907563 2.898897 10 H 3.707216 4.584739 3.682203 4.542680 3.181113 11 C 3.095530 3.682124 2.906531 3.394858 2.859881 12 H 3.907819 4.542814 3.395177 3.715391 3.131706 13 H 2.897449 3.179527 2.858454 3.129794 3.183371 14 C 2.521299 3.079069 3.276187 4.186769 3.392052 15 H 2.761036 2.946815 3.658798 4.396442 4.025339 16 H 3.451070 4.005808 4.230210 5.197603 4.211079 6 7 8 9 10 6 C 0.000000 7 H 1.084253 0.000000 8 H 1.085023 1.752926 0.000000 9 C 2.521357 2.761057 3.451140 0.000000 10 H 3.079272 2.947026 4.006012 1.076099 0.000000 11 C 3.276201 3.658716 4.230272 1.316208 2.073915 12 H 4.187016 4.396663 5.197856 2.093707 2.421216 13 H 3.391169 4.024456 4.210266 2.090613 3.040303 14 C 1.566789 2.174008 2.176459 1.507796 2.208620 15 H 2.174046 3.057152 2.488058 2.142172 3.040927 16 H 2.176432 2.487984 2.478269 2.145376 2.426476 11 12 13 14 15 11 C 0.000000 12 H 1.073976 0.000000 13 H 1.071322 1.820337 0.000000 14 C 2.488268 3.474282 2.736721 0.000000 15 H 2.692195 3.751886 2.552697 1.084256 0.000000 16 H 3.331775 4.221820 3.712492 1.085011 1.752916 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): 4.6533637 3.4056583 2.2386375 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 227.2464389575 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) = -231.681604104 A.U. after 10 cycles Convg = 0.6544D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002369134 -0.001090932 -0.000165806 2 1 -0.000098488 -0.000166587 -0.000043033 3 6 -0.009571221 -0.000544571 0.000190383 4 1 -0.001274034 -0.000277337 -0.000078293 5 1 -0.000272919 0.000137763 -0.000782245 6 6 -0.001307170 0.001353397 -0.001437520 7 1 0.000439725 0.000273027 0.000193684 8 1 0.000503488 0.000332596 -0.000348435 9 6 0.002400193 -0.001181077 0.000066532 10 1 0.000127933 -0.000204916 0.000051691 11 6 0.009266785 -0.000424971 0.000247322 12 1 0.001256319 -0.000303711 0.000090196 13 1 0.000542778 0.000119615 0.000435801 14 6 0.001293488 0.001373578 0.001432171 15 1 -0.000442336 0.000273631 -0.000198005 16 1 -0.000495408 0.000330494 0.000345556 ------------------------------------------------------------------- Cartesian Forces: Max 0.009571221 RMS 0.002089302 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 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 -1.450739 0.024078 0.288969 2 1 0 -1.918121 -0.059771 1.254468 3 6 0 -1.415233 1.189437 -0.322718 4 1 0 -1.852689 2.071254 0.107032 5 1 0 -0.945267 1.312784 -1.278945 6 6 0 -0.753202 -1.206347 -0.229165 7 1 0 -0.784231 -1.233858 -1.311588 8 1 0 -1.231423 -2.104949 0.142404 9 6 0 1.450826 0.019886 -0.288981 10 1 0 1.918158 -0.065489 -1.254382 11 6 0 1.418596 1.185429 0.322665 12 1 0 1.858698 2.065886 -0.107127 13 1 0 0.949288 1.310230 1.278517 14 6 0 0.749715 -1.208470 0.229248 15 1 0 0.780666 -1.236004 1.311667 16 1 0 1.225375 -2.108469 -0.142256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075949 0.000000 3 C 1.316618 2.073869 0.000000 4 H 2.094182 2.421189 1.074083 0.000000 5 H 2.091559 3.041140 1.072591 1.821984 0.000000 6 C 1.506308 2.207451 2.487331 3.473409 2.735863 7 H 2.142059 3.041189 2.692282 3.752046 2.551937 8 H 2.145306 2.427138 3.332132 4.222309 3.712549 9 C 2.958567 3.706533 3.095688 3.908727 2.897046 10 H 3.706672 4.583820 3.681621 4.542951 3.177962 11 C 3.095635 3.681367 2.906394 3.395951 2.858185 12 H 3.908740 4.542766 3.396067 3.717565 3.130901 13 H 2.897157 3.177973 2.858235 3.130911 3.182759 14 C 2.522843 3.080250 3.277442 4.188560 3.391804 15 H 2.759145 2.944528 3.657315 4.395868 4.023237 16 H 3.448956 4.003695 4.228660 5.196798 4.208173 6 7 8 9 10 6 C 0.000000 7 H 1.083216 0.000000 8 H 1.083626 1.752961 0.000000 9 C 2.522888 2.759180 3.448981 0.000000 10 H 3.080388 2.944701 4.003782 1.075959 0.000000 11 C 3.277471 3.657345 4.228674 1.316678 2.073990 12 H 4.188607 4.395920 5.196824 2.094171 2.421258 13 H 3.391863 4.023196 4.208289 2.091310 3.040870 14 C 1.571276 2.174353 2.176264 1.506312 2.207447 15 H 2.174350 3.054566 2.484098 2.142066 3.041152 16 H 2.176269 2.484109 2.473236 2.145286 2.427044 11 12 13 14 15 11 C 0.000000 12 H 1.074065 0.000000 13 H 1.072137 1.821553 0.000000 14 C 2.487344 3.473385 2.735808 0.000000 15 H 2.692289 3.752014 2.552026 1.083212 0.000000 16 H 3.332154 4.222272 3.712455 1.083636 1.752956 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): 4.6540336 3.4042405 2.2383168 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 227.2312615658 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) = -231.681609396 A.U. after 9 cycles Convg = 0.5975D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002762321 -0.000432153 -0.000320275 2 1 -0.000235188 -0.000251307 0.000027133 3 6 -0.008906857 -0.000731979 -0.000864772 4 1 -0.001069471 -0.000339090 -0.000121549 5 1 -0.001061095 0.000094133 0.000390341 6 6 0.001514388 0.001717952 -0.000708194 7 1 0.000012118 0.000242481 -0.000441247 8 1 -0.000257552 -0.000278036 -0.000205206 9 6 0.002758854 -0.000385617 0.000365378 10 1 0.000222066 -0.000237452 -0.000021041 11 6 0.009076668 -0.000861318 0.000533202 12 1 0.001075499 -0.000329605 0.000106873 13 1 0.000893902 0.000117424 -0.000094604 14 6 -0.001500621 0.001707653 0.000700086 15 1 -0.000012559 0.000243172 0.000445087 16 1 0.000252169 -0.000276257 0.000208787 ------------------------------------------------------------------- Cartesian Forces: Max 0.009076668 RMS 0.002025927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000143864 Magnitude of corrector gradient = 0.0141095635 Magnitude of analytic gradient = 0.0140360331 Magnitude of difference = 0.0033374382 Angle between gradients (degrees)= 13.6168 Pt 17 Step number 2 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 -1.450859 0.024294 0.288991 2 1 0 -1.918043 -0.059979 1.254651 3 6 0 -1.415152 1.189292 -0.322575 4 1 0 -1.851227 2.071102 0.107804 5 1 0 -0.947739 1.312858 -1.278477 6 6 0 -0.751846 -1.206410 -0.228971 7 1 0 -0.785451 -1.233590 -1.312242 8 1 0 -1.233510 -2.104998 0.141502 9 6 0 1.450960 0.020117 -0.288948 10 1 0 1.918065 -0.065561 -1.254511 11 6 0 1.418587 1.185254 0.322440 12 1 0 1.857391 2.065765 -0.107841 13 1 0 0.950571 1.310330 1.278200 14 6 0 0.748364 -1.208540 0.229057 15 1 0 0.781918 -1.235758 1.312331 16 1 0 1.227437 -2.108525 -0.141369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076039 0.000000 3 C 1.316248 2.073938 0.000000 4 H 2.093453 2.420997 1.073767 0.000000 5 H 2.090571 3.040215 1.071211 1.820165 0.000000 6 C 1.507162 2.208043 2.487594 3.473348 2.736156 7 H 2.142193 3.041228 2.691900 3.751453 2.551838 8 H 2.145432 2.426889 3.331772 4.221673 3.712108 9 C 2.958815 3.706655 3.095594 3.907479 2.898983 10 H 3.706767 4.583846 3.681508 4.541893 3.180164 11 C 3.095589 3.681402 2.906224 3.394477 2.859845 12 H 3.907634 4.541924 3.394680 3.714886 3.131455 13 H 2.898154 3.179190 2.858982 3.130283 3.184366 14 C 2.521915 3.079085 3.276385 4.186721 3.392178 15 H 2.760480 2.945433 3.657992 4.395413 4.024853 16 H 3.450710 4.004929 4.229859 5.197070 4.210732 6 7 8 9 10 6 C 0.000000 7 H 1.084132 0.000000 8 H 1.084763 1.753134 0.000000 9 C 2.521967 2.760516 3.450765 0.000000 10 H 3.079235 2.945610 4.005069 1.076030 0.000000 11 C 3.276414 3.657974 4.229907 1.316202 2.073835 12 H 4.186874 4.395559 5.197220 2.093480 2.420967 13 H 3.391721 4.024387 4.210316 2.090692 3.040353 14 C 1.568574 2.174584 2.176954 1.507173 2.208070 15 H 2.174604 3.056964 2.487643 2.142179 3.041194 16 H 2.176935 2.487603 2.477153 2.145428 2.426881 11 12 13 14 15 11 C 0.000000 12 H 1.073773 0.000000 13 H 1.071523 1.820471 0.000000 14 C 2.487604 3.473401 2.736110 0.000000 15 H 2.691938 3.751477 2.551896 1.084135 0.000000 16 H 3.331762 4.221689 3.712197 1.084757 1.753126 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): 4.6544091 3.4050573 2.2387117 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 227.2475537285 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) = -231.681609890 A.U. after 9 cycles Convg = 0.4760D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002405862 -0.001004729 -0.000075789 2 1 -0.000160721 -0.000197914 -0.000017329 3 6 -0.009406626 -0.000559471 -0.000241336 4 1 -0.001274841 -0.000149927 -0.000028709 5 1 -0.000447051 0.000142887 -0.000484110 6 6 -0.000353358 0.001276755 -0.001307918 7 1 0.000328772 0.000270075 0.000135607 8 1 0.000346313 0.000241551 -0.000327770 9 6 0.002417337 -0.001056462 0.000040778 10 1 0.000179020 -0.000214647 0.000016888 11 6 0.009235849 -0.000508303 0.000468542 12 1 0.001268557 -0.000160453 0.000034062 13 1 0.000597571 0.000124321 0.000293308 14 6 0.000346786 0.001284509 0.001306127 15 1 -0.000330372 0.000270405 -0.000138731 16 1 -0.000341375 0.000241402 0.000326380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009406626 RMS 0.002044560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000074672 Magnitude of corrector gradient = 0.0140260465 Magnitude of analytic gradient = 0.0141651238 Magnitude of difference = 0.0023730246 Angle between gradients (degrees)= 9.6408 Pt 17 Step number 3 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 = 0.31344 NET REACTION COORDINATE UP TO THIS POINT = 5.33980 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 3 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 -1.458519 0.021811 0.288521 2 1 0 -1.925462 -0.068253 1.253749 3 6 0 -1.443012 1.187628 -0.324645 4 1 0 -1.898213 2.062242 0.102875 5 1 0 -0.971050 1.317041 -1.280766 6 6 0 -0.753267 -1.201961 -0.232580 7 1 0 -0.777566 -1.224422 -1.314857 8 1 0 -1.227467 -2.104307 0.133044 9 6 0 1.458566 0.017592 -0.288606 10 1 0 1.925404 -0.074119 -1.253734 11 6 0 1.446335 1.183557 0.324673 12 1 0 1.904024 2.056708 -0.103085 13 1 0 0.976108 1.314449 1.280388 14 6 0 0.749791 -1.204061 0.232661 15 1 0 0.773994 -1.226467 1.314935 16 1 0 1.221437 -2.107822 -0.132834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076017 0.000000 3 C 1.317324 2.073963 0.000000 4 H 2.095508 2.421624 1.074677 0.000000 5 H 2.092345 3.041991 1.074087 1.824669 0.000000 6 C 1.505505 2.206470 2.488847 3.475407 2.737059 7 H 2.141872 3.041732 2.690971 3.750730 2.549046 8 H 2.144280 2.426664 3.330582 4.220301 3.710827 9 C 2.973631 3.719930 3.128808 3.949914 2.928478 10 H 3.720039 4.595289 3.715029 4.585245 3.213333 11 C 3.128759 3.714731 2.961411 3.465153 2.904996 12 H 3.949792 4.584912 3.465117 3.807815 3.193758 13 H 2.929526 3.214294 2.905918 3.194911 3.217288 14 C 2.526364 3.080529 3.292287 4.206840 3.407009 15 H 2.756055 2.938073 3.664860 4.407425 4.031412 16 H 3.448918 3.998178 4.242177 5.213176 4.225451 6 7 8 9 10 6 C 0.000000 7 H 1.082782 0.000000 8 H 1.082948 1.753004 0.000000 9 C 2.526392 2.756099 3.448916 0.000000 10 H 3.080594 2.938194 3.998176 1.076021 0.000000 11 C 3.292336 3.664991 4.242168 1.317472 2.074277 12 H 4.206767 4.407396 5.213065 2.095434 2.421751 13 H 3.407658 4.031940 4.226114 2.091972 3.041556 14 C 1.573416 2.174407 2.174837 1.505497 2.206401 15 H 2.174381 3.053384 2.484617 2.141884 3.041663 16 H 2.174854 2.484670 2.463298 2.144267 2.426506 11 12 13 14 15 11 C 0.000000 12 H 1.074640 0.000000 13 H 1.073144 1.823725 0.000000 14 C 2.488847 3.475284 2.737124 0.000000 15 H 2.690888 3.750599 2.549177 1.082776 0.000000 16 H 3.330625 4.220204 3.710704 1.082968 1.753005 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): 4.6716213 3.3369908 2.2140885 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 226.6657235584 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) = -231.682906349 A.U. after 10 cycles Convg = 0.6340D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003048995 0.000790124 -0.000678086 2 1 -0.000223856 -0.000294055 0.000009918 3 6 -0.007438199 -0.001265209 -0.000996636 4 1 -0.000490222 -0.000701208 -0.000206706 5 1 -0.001584461 0.000082005 0.001177286 6 6 0.003749632 0.001749049 -0.000241228 7 1 -0.000250380 0.000243199 -0.000709530 8 1 -0.000765357 -0.000582688 -0.000158107 9 6 0.003026831 0.000910649 0.000819921 10 1 0.000191534 -0.000248166 -0.000014187 11 6 0.007840607 -0.001520720 0.000284867 12 1 0.000509911 -0.000671200 0.000181105 13 1 0.001202988 0.000120667 -0.000584976 14 6 -0.003725575 0.001723105 0.000236853 15 1 0.000250855 0.000242965 0.000715427 16 1 0.000754688 -0.000578517 0.000164078 ------------------------------------------------------------------- Cartesian Forces: Max 0.007840607 RMS 0.001976511 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 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 -1.458910 0.022589 0.288327 2 1 0 -1.925377 -0.068990 1.253812 3 6 0 -1.442575 1.187002 -0.324160 4 1 0 -1.893961 2.061238 0.105235 5 1 0 -0.977001 1.317736 -1.279360 6 6 0 -0.749666 -1.202113 -0.232272 7 1 0 -0.779398 -1.223353 -1.316158 8 1 0 -1.231913 -2.104298 0.130558 9 6 0 1.459000 0.018396 -0.288280 10 1 0 1.925339 -0.074575 -1.253677 11 6 0 1.446021 1.182870 0.324023 12 1 0 1.900059 2.055766 -0.105336 13 1 0 0.979868 1.315166 1.279258 14 6 0 0.746193 -1.204237 0.232349 15 1 0 0.775857 -1.225480 1.316234 16 1 0 1.225849 -2.107824 -0.130405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076169 0.000000 3 C 1.315776 2.073792 0.000000 4 H 2.092578 2.420349 1.073507 0.000000 5 H 2.089805 3.039636 1.070634 1.819537 0.000000 6 C 1.507960 2.207875 2.489265 3.474591 2.738195 7 H 2.142073 3.041474 2.689549 3.748486 2.549026 8 H 2.144776 2.425916 3.329235 4.217895 3.709874 9 C 2.974339 3.720174 3.128269 3.945935 2.933364 10 H 3.720263 4.595166 3.714623 4.582073 3.219126 11 C 3.128282 3.714564 2.960430 3.460474 2.908618 12 H 3.946068 4.582121 3.460612 3.799863 3.193822 13 H 2.932633 3.218227 2.907852 3.192780 3.221160 14 C 2.524028 3.077249 3.289139 4.201179 3.408081 15 H 2.758343 2.939053 3.665025 4.404199 4.034547 16 H 3.452814 4.000391 4.244280 5.212468 4.231679 6 7 8 9 10 6 C 0.000000 7 H 1.084501 0.000000 8 H 1.085424 1.753231 0.000000 9 C 2.524082 2.758423 3.452864 0.000000 10 H 3.077380 2.939251 4.000516 1.076154 0.000000 11 C 3.289171 3.665049 4.244317 1.315706 2.073656 12 H 4.201301 4.404339 5.212583 2.092576 2.420264 13 H 3.407742 4.034262 4.231337 2.090061 3.039911 14 C 1.566357 2.173860 2.175632 1.507973 2.207894 15 H 2.173854 3.057501 2.491845 2.142051 3.041437 16 H 2.175626 2.491849 2.471580 2.144784 2.425929 11 12 13 14 15 11 C 0.000000 12 H 1.073521 0.000000 13 H 1.071110 1.819984 0.000000 14 C 2.489265 3.474630 2.738250 0.000000 15 H 2.689564 3.748502 2.549092 1.084500 0.000000 16 H 3.329211 4.217899 3.710056 1.085417 1.753222 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): 4.6737975 3.3398089 2.2155463 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 226.7420926407 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) = -231.682925990 A.U. after 10 cycles Convg = 0.1575D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001975830 -0.001578051 0.000146073 2 1 -0.000075794 -0.000120186 -0.000051947 3 6 -0.008621149 -0.000262770 0.000157583 4 1 -0.001155688 0.000024766 0.000115065 5 1 -0.000041159 0.000148821 -0.001000026 6 6 -0.000878520 0.001015886 -0.001499797 7 1 0.000413338 0.000256244 0.000340959 8 1 0.000557131 0.000532056 -0.000427165 9 6 0.001980432 -0.001660023 -0.000188041 10 1 0.000094541 -0.000137209 0.000045970 11 6 0.008403536 -0.000157689 0.000184706 12 1 0.001148918 0.000011854 -0.000101641 13 1 0.000242869 0.000112090 0.000696307 14 6 0.000871562 0.001026121 0.001498578 15 1 -0.000412764 0.000255815 -0.000340876 16 1 -0.000551424 0.000532276 0.000424252 ------------------------------------------------------------------- Cartesian Forces: Max 0.008621149 RMS 0.001897903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000449478 Magnitude of corrector gradient = 0.0130952790 Magnitude of analytic gradient = 0.0131490575 Magnitude of difference = 0.0056426872 Angle between gradients (degrees)= 24.8307 Pt 18 Step number 2 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 -1.458544 0.021890 0.288343 2 1 0 -1.924968 -0.068646 1.253763 3 6 0 -1.442733 1.187426 -0.324396 4 1 0 -1.896182 2.061674 0.104404 5 1 0 -0.973130 1.317607 -1.280493 6 6 0 -0.751802 -1.201886 -0.232791 7 1 0 -0.777411 -1.223491 -1.315520 8 1 0 -1.228757 -2.104238 0.131304 9 6 0 1.458607 0.017679 -0.288364 10 1 0 1.924921 -0.074362 -1.253702 11 6 0 1.446090 1.183330 0.324350 12 1 0 1.902107 2.056193 -0.104534 13 1 0 0.977338 1.314922 1.280292 14 6 0 0.748325 -1.204007 0.232864 15 1 0 0.773843 -1.225598 1.315594 16 1 0 1.222713 -2.107755 -0.131138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076004 0.000000 3 C 1.316880 2.073850 0.000000 4 H 2.094297 2.420768 1.074149 0.000000 5 H 2.091831 3.041405 1.073124 1.823075 0.000000 6 C 1.506218 2.206897 2.488893 3.474785 2.737610 7 H 2.141796 3.041672 2.690260 3.749686 2.548865 8 H 2.144267 2.426574 3.329940 4.219123 3.710464 9 C 2.973613 3.719433 3.128478 3.948011 2.930440 10 H 3.719543 4.594460 3.714406 4.583441 3.215120 11 C 3.128440 3.714200 2.960774 3.462751 2.906230 12 H 3.948002 4.583276 3.462810 3.804036 3.193020 13 H 2.930770 3.215329 2.906548 3.193348 3.218999 14 C 2.525108 3.078599 3.290930 4.204116 3.407667 15 H 2.755907 2.936996 3.664077 4.404790 4.032304 16 H 3.449709 3.997976 4.242660 5.212209 4.227984 6 7 8 9 10 6 C 0.000000 7 H 1.083247 0.000000 8 H 1.083647 1.752921 0.000000 9 C 2.525141 2.755963 3.449722 0.000000 10 H 3.078704 2.937161 3.998040 1.076011 0.000000 11 C 3.290956 3.664139 4.242661 1.316934 2.073962 12 H 4.204137 4.404842 5.212208 2.094283 2.420820 13 H 3.407884 4.032484 4.228201 2.091684 3.041242 14 C 1.570739 2.173877 2.174760 1.506219 2.206888 15 H 2.173857 3.054367 2.486958 2.141803 3.041645 16 H 2.174774 2.487003 2.465481 2.144256 2.426506 11 12 13 14 15 11 C 0.000000 12 H 1.074143 0.000000 13 H 1.072786 1.822752 0.000000 14 C 2.488900 3.474760 2.737619 0.000000 15 H 2.690244 3.749652 2.548901 1.083246 0.000000 16 H 3.329955 4.219092 3.710399 1.083652 1.752917 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): 4.6727062 3.3387123 2.2150398 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 226.7067861082 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) = -231.682927249 A.U. after 9 cycles Convg = 0.7360D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002651190 0.000147920 -0.000511897 2 1 -0.000197462 -0.000255386 0.000028063 3 6 -0.007753645 -0.001060951 -0.000680808 4 1 -0.000768565 -0.000359767 -0.000096837 5 1 -0.001130376 0.000073967 0.000590646 6 6 0.002129454 0.001518080 -0.000650047 7 1 -0.000044642 0.000243590 -0.000436582 8 1 -0.000369452 -0.000288920 -0.000223964 9 6 0.002645749 0.000187081 0.000557964 10 1 0.000180462 -0.000239682 -0.000027388 11 6 0.007903072 -0.001167984 0.000428488 12 1 0.000770633 -0.000355493 0.000089293 13 1 0.000991023 0.000090467 -0.000379330 14 6 -0.002115885 0.001512646 0.000648530 15 1 0.000046008 0.000243851 0.000438535 16 1 0.000364817 -0.000289420 0.000225335 ------------------------------------------------------------------- Cartesian Forces: Max 0.007903072 RMS 0.001827363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000199490 Magnitude of corrector gradient = 0.0125775646 Magnitude of analytic gradient = 0.0126603409 Magnitude of difference = 0.0038230012 Angle between gradients (degrees)= 17.4212 Pt 18 Step number 3 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 -1.458826 0.022371 0.288262 2 1 0 -1.925024 -0.068671 1.253854 3 6 0 -1.442657 1.187118 -0.324304 4 1 0 -1.893971 2.061674 0.104913 5 1 0 -0.975230 1.317318 -1.279804 6 6 0 -0.750606 -1.202026 -0.232504 7 1 0 -0.778904 -1.223513 -1.316015 8 1 0 -1.231109 -2.104180 0.130785 9 6 0 1.458895 0.018173 -0.288253 10 1 0 1.924903 -0.074297 -1.253791 11 6 0 1.446070 1.183000 0.324215 12 1 0 1.899948 2.056207 -0.105037 13 1 0 0.978773 1.314685 1.279722 14 6 0 0.747134 -1.204147 0.232579 15 1 0 0.775365 -1.225626 1.316094 16 1 0 1.225043 -2.107706 -0.130628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076103 0.000000 3 C 1.316105 2.073708 0.000000 4 H 2.093257 2.420619 1.073667 0.000000 5 H 2.090354 3.040147 1.071643 1.820876 0.000000 6 C 1.507289 2.207490 2.489050 3.474604 2.737588 7 H 2.142014 3.041624 2.689833 3.748982 2.548663 8 H 2.144498 2.426128 3.329339 4.218340 3.709701 9 C 2.974135 3.719750 3.128376 3.946161 2.931879 10 H 3.719797 4.594589 3.714239 4.581729 3.216837 11 C 3.128382 3.714187 2.960632 3.460641 2.907510 12 H 3.946205 4.581714 3.460694 3.799727 3.192598 13 H 2.931716 3.216579 2.907317 3.192307 3.220141 14 C 2.524620 3.077782 3.289901 4.202062 3.407584 15 H 2.757815 2.938455 3.664950 4.404390 4.033588 16 H 3.451934 3.999672 4.243818 5.212241 4.229964 6 7 8 9 10 6 C 0.000000 7 H 1.084093 0.000000 8 H 1.084778 1.753081 0.000000 9 C 2.524656 2.757865 3.451970 0.000000 10 H 3.077848 2.938561 3.999736 1.076093 0.000000 11 C 3.289935 3.664993 4.243849 1.316095 2.073687 12 H 4.202115 4.404461 5.212288 2.093246 2.420600 13 H 3.407553 4.033575 4.229926 2.090456 3.040250 14 C 1.568290 2.174238 2.175745 1.507294 2.207486 15 H 2.174236 3.056756 2.490533 2.142004 3.041596 16 H 2.175735 2.490530 2.470027 2.144502 2.426118 11 12 13 14 15 11 C 0.000000 12 H 1.073663 0.000000 13 H 1.071774 1.820982 0.000000 14 C 2.489052 3.474604 2.737642 0.000000 15 H 2.689823 3.748964 2.548702 1.084096 0.000000 16 H 3.329336 4.218331 3.709784 1.084774 1.753077 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): 4.6734506 3.3392882 2.2153448 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 226.7277147378 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) = -231.682930867 A.U. after 9 cycles Convg = 0.4576D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002233091 -0.000992840 -0.000015079 2 1 -0.000128874 -0.000183912 -0.000018316 3 6 -0.008136518 -0.000509407 -0.000288756 4 1 -0.001074069 -0.000094649 0.000051119 5 1 -0.000505299 0.000136199 -0.000371104 6 6 0.000317035 0.001172919 -0.001190227 7 1 0.000267763 0.000264258 0.000093792 8 1 0.000253416 0.000225904 -0.000341401 9 6 0.002227808 -0.001014178 0.000017366 10 1 0.000133598 -0.000185372 0.000012853 11 6 0.008078353 -0.000507594 0.000374368 12 1 0.001075040 -0.000095131 -0.000049677 13 1 0.000558047 0.000120395 0.000286580 14 6 -0.000315930 0.001174455 0.001194605 15 1 -0.000267732 0.000263874 -0.000096123 16 1 -0.000249547 0.000225077 0.000340000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008136518 RMS 0.001791087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000074358 Magnitude of corrector gradient = 0.0124972083 Magnitude of analytic gradient = 0.0124090124 Magnitude of difference = 0.0022446128 Angle between gradients (degrees)= 10.3334 Pt 18 Step number 4 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 = 0.31069 NET REACTION COORDINATE UP TO THIS POINT = 5.65049 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 4 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 -1.466571 0.019846 0.287743 2 1 0 -1.931229 -0.077665 1.253436 3 6 0 -1.470397 1.185247 -0.326085 4 1 0 -1.938313 2.052342 0.102020 5 1 0 -1.002209 1.322118 -1.281488 6 6 0 -0.750400 -1.197357 -0.236479 7 1 0 -0.771236 -1.213132 -1.319753 8 1 0 -1.226398 -2.103557 0.120265 9 6 0 1.466598 0.015628 -0.287771 10 1 0 1.930978 -0.083309 -1.253456 11 6 0 1.473774 1.181044 0.326026 12 1 0 1.944116 2.046763 -0.102210 13 1 0 1.006376 1.319298 1.281620 14 6 0 0.746951 -1.199474 0.236557 15 1 0 0.767679 -1.215189 1.319832 16 1 0 1.220390 -2.107074 -0.120055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076094 0.000000 3 C 1.317179 2.074175 0.000000 4 H 2.094773 2.421309 1.074278 0.000000 5 H 2.091418 3.041103 1.072720 1.823078 0.000000 6 C 1.506417 2.206335 2.490629 3.476531 2.739198 7 H 2.141908 3.042396 2.688573 3.747910 2.546037 8 H 2.143495 2.425923 3.327912 4.216474 3.708156 9 C 2.989099 3.732191 3.161553 3.986673 2.964692 10 H 3.732194 4.604474 3.746813 4.622741 3.252629 11 C 3.161562 3.746796 3.015529 3.528694 2.955418 12 H 3.986632 4.622690 3.528630 3.887801 3.255248 13 H 2.965103 3.252971 2.955858 3.255765 3.256370 14 C 2.527655 3.076547 3.304556 4.219366 3.423806 15 H 2.753614 2.929586 3.671529 4.413866 4.041942 16 H 3.451065 3.992203 4.257014 5.227568 4.248321 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083992 1.753192 0.000000 9 C 2.527655 2.753677 3.451038 0.000000 10 H 3.076545 2.929651 3.992184 1.076097 0.000000 11 C 3.304565 3.671612 4.256979 1.317191 2.074219 12 H 4.219331 4.413894 5.227505 2.094747 2.421310 13 H 3.424097 4.042307 4.248525 2.091494 3.041184 14 C 1.570294 2.174207 2.173705 1.506414 2.206328 15 H 2.174163 3.055434 2.490884 2.141912 3.042405 16 H 2.173742 2.490980 2.458565 2.143504 2.425935 11 12 13 14 15 11 C 0.000000 12 H 1.074279 0.000000 13 H 1.072724 1.823060 0.000000 14 C 2.490611 3.476495 2.739283 0.000000 15 H 2.688522 3.747871 2.545989 1.083588 0.000000 16 H 3.327899 4.216451 3.708169 1.084000 1.753192 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): 4.6918953 3.2740789 2.1916544 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 226.1781454669 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) = -231.684090312 A.U. after 10 cycles Convg = 0.5713D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002500633 0.000598303 -0.000703293 2 1 -0.000152182 -0.000200135 0.000001653 3 6 -0.006916256 -0.001400255 0.000099665 4 1 -0.000532326 -0.000462462 -0.000047096 5 1 -0.000911053 0.000094464 0.000148441 6 6 0.002488640 0.001254317 -0.000642068 7 1 -0.000008698 0.000251225 -0.000209473 8 1 -0.000353063 -0.000123487 -0.000306179 9 6 0.002494650 0.000597305 0.000726331 10 1 0.000139246 -0.000190547 -0.000004813 11 6 0.006949117 -0.001428221 -0.000109013 12 1 0.000531702 -0.000461506 0.000049464 13 1 0.000888469 0.000085805 -0.000162711 14 6 -0.002478000 0.001254003 0.000641195 15 1 0.000013540 0.000252038 0.000211969 16 1 0.000346848 -0.000120848 0.000305928 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949117 RMS 0.001671714 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 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 -1.466920 0.020444 0.287458 2 1 0 -1.931358 -0.077836 1.253282 3 6 0 -1.470208 1.184650 -0.325573 4 1 0 -1.934986 2.051765 0.103945 5 1 0 -1.004233 1.322467 -1.280890 6 6 0 -0.747922 -1.197422 -0.236302 7 1 0 -0.771266 -1.212334 -1.320075 8 1 0 -1.228822 -2.103220 0.118494 9 6 0 1.466953 0.016224 -0.287468 10 1 0 1.931033 -0.083451 -1.253315 11 6 0 1.473605 1.180449 0.325502 12 1 0 1.940816 2.046207 -0.104114 13 1 0 1.008361 1.319614 1.280951 14 6 0 0.744471 -1.199539 0.236378 15 1 0 0.767754 -1.214417 1.320159 16 1 0 1.222769 -2.106740 -0.118327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076186 0.000000 3 C 1.315748 2.073479 0.000000 4 H 2.092613 2.419957 1.073496 0.000000 5 H 2.090229 3.040138 1.071801 1.820974 0.000000 6 C 1.508138 2.207453 2.490770 3.475932 2.739836 7 H 2.141924 3.042213 2.687580 3.746521 2.545786 8 H 2.143640 2.425589 3.326493 4.214592 3.707297 9 C 2.989677 3.732462 3.161264 3.983695 2.966466 10 H 3.732407 4.604467 3.746629 4.620325 3.254712 11 C 3.161289 3.746709 3.014955 3.525162 2.956408 12 H 3.983680 4.620369 3.525111 3.881386 3.252986 13 H 2.966798 3.255085 2.956761 3.253410 3.257848 14 C 2.526108 3.074471 3.302264 4.215212 3.423534 15 H 2.754110 2.929419 3.670481 4.410434 4.042422 16 H 3.453115 3.993279 4.257737 5.226279 4.250947 6 7 8 9 10 6 C 0.000000 7 H 1.084128 0.000000 8 H 1.085180 1.752859 0.000000 9 C 2.526108 2.754135 3.453122 0.000000 10 H 3.074418 2.929378 3.993245 1.076181 0.000000 11 C 3.302283 3.670529 4.257752 1.315750 2.073487 12 H 4.215200 4.410447 5.226271 2.092606 2.419959 13 H 3.423749 4.042669 4.251128 2.090233 3.040135 14 C 1.565460 2.172595 2.173573 1.508136 2.207434 15 H 2.172586 3.056047 2.494050 2.141919 3.042214 16 H 2.173569 2.494061 2.463006 2.143644 2.425600 11 12 13 14 15 11 C 0.000000 12 H 1.073495 0.000000 13 H 1.071775 1.820938 0.000000 14 C 2.490768 3.475924 2.739874 0.000000 15 H 2.687555 3.746504 2.545730 1.084133 0.000000 16 H 3.326487 4.214589 3.707270 1.085172 1.752861 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): 4.6942335 3.2761664 2.1928235 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 226.2471275561 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) = -231.684097470 A.U. after 9 cycles Convg = 0.4788D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001775743 -0.001432247 0.000069025 2 1 -0.000075555 -0.000149425 -0.000031184 3 6 -0.007067470 -0.000175873 -0.000249290 4 1 -0.001012832 0.000008604 0.000110024 5 1 -0.000442680 0.000070970 -0.000425749 6 6 -0.000440566 0.001078887 -0.001278555 7 1 0.000277472 0.000255136 0.000066977 8 1 0.000353564 0.000360607 -0.000403320 9 6 0.001761365 -0.001436032 -0.000066070 10 1 0.000071714 -0.000145322 0.000024513 11 6 0.007100802 -0.000204463 0.000238377 12 1 0.001013023 0.000006550 -0.000111381 13 1 0.000416886 0.000071885 0.000435916 14 6 0.000445543 0.001078940 0.001289614 15 1 -0.000276339 0.000254501 -0.000070137 16 1 -0.000349184 0.000357282 0.000401240 ------------------------------------------------------------------- Cartesian Forces: Max 0.007100802 RMS 0.001587476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000160170 Magnitude of corrector gradient = 0.0111265822 Magnitude of analytic gradient = 0.0109983531 Magnitude of difference = 0.0035922522 Angle between gradients (degrees)= 18.6764 Pt 19 Step number 2 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 -1.466597 0.019834 0.287588 2 1 0 -1.930751 -0.077833 1.253472 3 6 0 -1.470184 1.185050 -0.325757 4 1 0 -1.936733 2.052078 0.103425 5 1 0 -1.003628 1.322147 -1.281723 6 6 0 -0.749536 -1.197219 -0.236749 7 1 0 -0.770559 -1.212210 -1.320020 8 1 0 -1.226982 -2.103222 0.118684 9 6 0 1.466629 0.015616 -0.287586 10 1 0 1.930475 -0.083404 -1.253480 11 6 0 1.473584 1.180847 0.325675 12 1 0 1.942617 2.046521 -0.103554 13 1 0 1.007351 1.319308 1.281743 14 6 0 0.746086 -1.199344 0.236826 15 1 0 0.767043 -1.214313 1.320098 16 1 0 1.220950 -2.106737 -0.118526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076063 0.000000 3 C 1.316789 2.073876 0.000000 4 H 2.094030 2.420571 1.074059 0.000000 5 H 2.091195 3.040841 1.072539 1.822669 0.000000 6 C 1.506759 2.206593 2.490474 3.476073 2.739295 7 H 2.141683 3.042322 2.687916 3.747231 2.545339 8 H 2.143201 2.425950 3.327072 4.215507 3.707314 9 C 2.989089 3.731726 3.161313 3.985341 2.966058 10 H 3.731708 4.603684 3.746215 4.621339 3.253511 11 C 3.161339 3.746275 3.014988 3.526854 2.956396 12 H 3.985372 4.621404 3.526856 3.884872 3.254713 13 H 2.966040 3.253497 2.956393 3.254691 3.258129 14 C 2.526843 3.075193 3.303587 4.217471 3.424238 15 H 2.752879 2.928160 3.670282 4.411350 4.042076 16 H 3.451107 3.991497 4.256878 5.226468 4.249590 6 7 8 9 10 6 C 0.000000 7 H 1.083579 0.000000 8 H 1.084034 1.752739 0.000000 9 C 2.526844 2.752906 3.451097 0.000000 10 H 3.075188 2.928176 3.991495 1.076062 0.000000 11 C 3.303601 3.670315 4.256878 1.316777 2.073840 12 H 4.217496 4.411399 5.226482 2.094041 2.420549 13 H 3.424233 4.042118 4.249547 2.091253 3.040907 14 C 1.568809 2.173511 2.173464 1.506758 2.206607 15 H 2.173494 3.055233 2.491925 2.141679 3.042340 16 H 2.173480 2.491962 2.459401 2.143204 2.425989 11 12 13 14 15 11 C 0.000000 12 H 1.074068 0.000000 13 H 1.072665 1.822803 0.000000 14 C 2.490473 3.476088 2.739291 0.000000 15 H 2.687911 3.747238 2.545280 1.083578 0.000000 16 H 3.327063 4.215516 3.707311 1.084035 1.752738 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): 4.6932028 3.2752629 2.1924342 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 226.2146025255 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) = -231.684098242 A.U. after 8 cycles Convg = 0.7783D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002246634 0.000130827 -0.000520103 2 1 -0.000135563 -0.000204995 0.000036320 3 6 -0.007019381 -0.001076501 -0.000033052 4 1 -0.000670308 -0.000314368 -0.000038027 5 1 -0.000762265 0.000099594 0.000066432 6 6 0.001680100 0.001297703 -0.000812800 7 1 0.000065802 0.000249001 -0.000251471 8 1 -0.000231251 -0.000169145 -0.000260485 9 6 0.002249646 0.000116009 0.000507430 10 1 0.000135718 -0.000211166 -0.000037019 11 6 0.006972329 -0.001073388 0.000124865 12 1 0.000664771 -0.000321315 0.000043419 13 1 0.000807424 0.000092299 -0.000149167 14 6 -0.001676111 0.001304411 0.000811465 15 1 -0.000063313 0.000249617 0.000252598 16 1 0.000229036 -0.000168584 0.000259594 ------------------------------------------------------------------- Cartesian Forces: Max 0.007019381 RMS 0.001609057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000087320 Magnitude of corrector gradient = 0.0108360751 Magnitude of analytic gradient = 0.0111478726 Magnitude of difference = 0.0026686189 Angle between gradients (degrees)= 13.8500 Pt 19 Step number 3 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 -1.466792 0.020248 0.287471 2 1 0 -1.930807 -0.077705 1.253487 3 6 0 -1.470217 1.184753 -0.325624 4 1 0 -1.935115 2.052025 0.103863 5 1 0 -1.004125 1.322064 -1.281436 6 6 0 -0.748556 -1.197347 -0.236502 7 1 0 -0.771172 -1.212175 -1.320170 8 1 0 -1.228616 -2.103163 0.118247 9 6 0 1.466826 0.016028 -0.287486 10 1 0 1.930535 -0.083336 -1.253512 11 6 0 1.473596 1.180557 0.325568 12 1 0 1.940929 2.046461 -0.104022 13 1 0 1.008265 1.319235 1.281411 14 6 0 0.745102 -1.199463 0.236577 15 1 0 0.767650 -1.214263 1.320246 16 1 0 1.222576 -2.106680 -0.118085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076147 0.000000 3 C 1.316043 2.073532 0.000000 4 H 2.093121 2.420207 1.073661 0.000000 5 H 2.090515 3.040383 1.072229 1.821713 0.000000 6 C 1.507630 2.207122 2.490610 3.475944 2.739459 7 H 2.141789 3.042283 2.687574 3.746683 2.545218 8 H 2.143418 2.425763 3.326528 4.214847 3.706979 9 C 2.989433 3.731930 3.161265 3.983923 2.966356 10 H 3.731915 4.603807 3.746217 4.620117 3.253946 11 C 3.161274 3.746228 3.014980 3.525326 2.956618 12 H 3.983888 4.620092 3.525275 3.881619 3.253368 13 H 2.966680 3.254284 2.956944 3.253780 3.258513 14 C 2.526413 3.074564 3.302756 4.215845 3.423779 15 H 2.753792 2.928804 3.670452 4.410574 4.042387 16 H 3.452680 3.992715 4.257669 5.226385 4.250632 6 7 8 9 10 6 C 0.000000 7 H 1.084004 0.000000 8 H 1.084808 1.752757 0.000000 9 C 2.526420 2.753825 3.452680 0.000000 10 H 3.074550 2.928812 3.992701 1.076152 0.000000 11 C 3.302774 3.670505 4.257670 1.316058 2.073574 12 H 4.215824 4.410580 5.226356 2.093105 2.420221 13 H 3.423984 4.042605 4.250811 2.090470 3.040332 14 C 1.566788 2.173180 2.173992 1.507629 2.207114 15 H 2.173162 3.056104 2.493997 2.141791 3.042290 16 H 2.173999 2.494028 2.462561 2.143419 2.425762 11 12 13 14 15 11 C 0.000000 12 H 1.073655 0.000000 13 H 1.072102 1.821578 0.000000 14 C 2.490606 3.475921 2.739484 0.000000 15 H 2.687547 3.746657 2.545194 1.084005 0.000000 16 H 3.326525 4.214832 3.706941 1.084808 1.752758 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): 4.6939433 3.2758220 2.1927286 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 226.2354247606 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) = -231.684100017 A.U. after 8 cycles Convg = 0.7439D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001933950 -0.000930147 -0.000049614 2 1 -0.000098939 -0.000176399 -0.000007665 3 6 -0.006952102 -0.000431937 -0.000349617 4 1 -0.000918066 -0.000096997 0.000060289 5 1 -0.000614421 0.000086707 -0.000146052 6 6 0.000317942 0.001125913 -0.001173205 7 1 0.000232668 0.000257325 -0.000001139 8 1 0.000202315 0.000181344 -0.000333479 9 6 0.001924083 -0.000923177 0.000061836 10 1 0.000089660 -0.000169018 0.000008368 11 6 0.007017211 -0.000481945 0.000260927 12 1 0.000921858 -0.000094753 -0.000064459 13 1 0.000554127 0.000092196 0.000222809 14 6 -0.000309214 0.001121939 0.001175897 15 1 -0.000230619 0.000257625 0.000001646 16 1 -0.000202552 0.000181324 0.000333458 ------------------------------------------------------------------- Cartesian Forces: Max 0.007017211 RMS 0.001554620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037604 Magnitude of corrector gradient = 0.0109506795 Magnitude of analytic gradient = 0.0107707227 Magnitude of difference = 0.0016979175 Angle between gradients (degrees)= 8.9162 Pt 19 Step number 4 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 = 0.31308 NET REACTION COORDINATE UP TO THIS POINT = 5.96357 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 4 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 -1.474480 0.017690 0.286897 2 1 0 -1.935456 -0.087184 1.253671 3 6 0 -1.497702 1.182617 -0.326979 4 1 0 -1.977163 2.042368 0.102814 5 1 0 -1.035144 1.326581 -1.283484 6 6 0 -0.747595 -1.192400 -0.241098 7 1 0 -0.763200 -1.200315 -1.324804 8 1 0 -1.224842 -2.102324 0.105407 9 6 0 1.474542 0.013444 -0.286823 10 1 0 1.935279 -0.092669 -1.253577 11 6 0 1.501089 1.178316 0.326823 12 1 0 1.983154 2.036719 -0.102856 13 1 0 1.037984 1.323630 1.283443 14 6 0 0.744169 -1.194553 0.241174 15 1 0 0.759740 -1.202483 1.324879 16 1 0 1.218809 -2.105840 -0.105300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076174 0.000000 3 C 1.316980 2.074241 0.000000 4 H 2.094253 2.420992 1.074140 0.000000 5 H 2.091005 3.040797 1.072188 1.822518 0.000000 6 C 1.507135 2.206094 2.492136 3.477619 2.741262 7 H 2.141736 3.043317 2.685798 3.745236 2.541822 8 H 2.142363 2.425752 3.324492 4.212418 3.704374 9 C 3.004314 3.743172 3.194184 4.022762 3.002696 10 H 3.743220 4.611823 3.777605 4.658904 3.292199 11 C 3.194160 3.777615 3.069238 3.590961 3.007914 12 H 4.022887 4.659038 3.591112 3.965658 3.317876 13 H 3.001842 3.291295 3.007166 3.316863 3.299542 14 C 2.528641 3.071124 3.316582 4.231128 3.441896 15 H 2.749176 2.917712 3.676055 4.417368 4.052323 16 H 3.452101 3.983862 4.271126 5.240723 4.271994 6 7 8 9 10 6 C 0.000000 7 H 1.083848 0.000000 8 H 1.084340 1.752780 0.000000 9 C 2.528645 2.749200 3.452100 0.000000 10 H 3.071211 2.917831 3.983958 1.076175 0.000000 11 C 3.316536 3.675971 4.271104 1.316888 2.074027 12 H 4.231230 4.417466 5.240829 2.094319 2.420898 13 H 3.441354 4.051853 4.271453 2.091149 3.040972 14 C 1.567785 2.173587 2.172437 1.507144 2.206167 15 H 2.173578 3.056170 2.497077 2.141730 3.043357 16 H 2.172454 2.497103 2.452721 2.142362 2.425846 11 12 13 14 15 11 C 0.000000 12 H 1.074182 0.000000 13 H 1.072709 1.823093 0.000000 14 C 2.492142 3.477723 2.741149 0.000000 15 H 2.685874 3.745344 2.541728 1.083846 0.000000 16 H 3.324469 4.212484 3.704399 1.084330 1.752773 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): 4.7140372 3.2130181 2.1699350 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 225.7162597015 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) = -231.685127487 A.U. after 10 cycles Convg = 0.5039D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001971622 0.000382783 -0.000678442 2 1 -0.000067933 -0.000125202 0.000005530 3 6 -0.006376748 -0.001292454 0.000607738 4 1 -0.000492691 -0.000376883 0.000001968 5 1 -0.000494105 0.000098231 -0.000298831 6 6 0.001633914 0.001128304 -0.000826483 7 1 0.000132869 0.000244159 -0.000086689 8 1 -0.000177715 -0.000053565 -0.000300675 9 6 0.001995207 0.000299597 0.000583746 10 1 0.000083058 -0.000160208 -0.000001437 11 6 0.006150074 -0.001161166 -0.000201095 12 1 0.000467447 -0.000407421 0.000018762 13 1 0.000710493 0.000076821 -0.000029078 14 6 -0.001641000 0.001159034 0.000821001 15 1 -0.000129981 0.000245067 0.000087143 16 1 0.000178734 -0.000057097 0.000296842 ------------------------------------------------------------------- Cartesian Forces: Max 0.006376748 RMS 0.001459531 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 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 -1.474690 0.018138 0.286563 2 1 0 -1.935485 -0.086968 1.253435 3 6 0 -1.497706 1.182115 -0.326512 4 1 0 -1.974690 2.041968 0.104246 5 1 0 -1.034642 1.326814 -1.283145 6 6 0 -0.746027 -1.192444 -0.241027 7 1 0 -0.762474 -1.199761 -1.324828 8 1 0 -1.226239 -2.102129 0.104199 9 6 0 1.474718 0.013877 -0.286601 10 1 0 1.935181 -0.092696 -1.253484 11 6 0 1.501038 1.177861 0.326491 12 1 0 1.980371 2.036293 -0.104409 13 1 0 1.039188 1.323881 1.283022 14 6 0 0.742591 -1.194556 0.241104 15 1 0 0.759014 -1.201837 1.324912 16 1 0 1.220186 -2.105647 -0.104050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076207 0.000000 3 C 1.315764 2.073272 0.000000 4 H 2.092637 2.419616 1.073505 0.000000 5 H 2.090516 3.040482 1.072619 1.822083 0.000000 6 C 1.508247 2.206877 2.492159 3.477103 2.741526 7 H 2.141754 3.043305 2.685243 3.744399 2.541533 8 H 2.142549 2.425829 3.323472 4.211142 3.703928 9 C 3.004587 3.743176 3.194007 4.020489 3.002298 10 H 3.743160 4.611587 3.777450 4.656963 3.291768 11 C 3.193980 3.777395 3.069022 3.588420 3.007123 12 H 4.020355 4.656813 3.588310 3.960564 3.314073 13 H 3.002912 3.292423 3.007745 3.314908 3.299393 14 C 2.527652 3.069797 3.315069 4.228171 3.440813 15 H 2.748807 2.916911 3.674672 4.414231 4.051326 16 H 3.453317 3.984481 4.271510 5.239592 4.272739 6 7 8 9 10 6 C 0.000000 7 H 1.083950 0.000000 8 H 1.085041 1.752560 0.000000 9 C 2.527646 2.748792 3.453314 0.000000 10 H 3.069754 2.916851 3.984433 1.076218 0.000000 11 C 3.315075 3.674701 4.271510 1.315840 2.073430 12 H 4.228078 4.414143 5.239504 2.092617 2.419712 13 H 3.441164 4.051621 4.273094 2.090339 3.040289 14 C 1.564748 2.171956 2.172263 1.508241 2.206844 15 H 2.171958 3.055496 2.498379 2.141768 3.043303 16 H 2.172256 2.498373 2.455276 2.142543 2.425775 11 12 13 14 15 11 C 0.000000 12 H 1.073471 0.000000 13 H 1.072185 1.821625 0.000000 14 C 2.492167 3.477048 2.741548 0.000000 15 H 2.685220 3.744350 2.541556 1.083957 0.000000 16 H 3.323502 4.211121 3.703835 1.085042 1.752566 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): 4.7159734 3.2145075 2.1708029 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 225.7698866681 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) = -231.685130292 A.U. after 9 cycles Convg = 0.4971D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001537816 -0.001243608 0.000007690 2 1 -0.000053627 -0.000156786 -0.000000116 3 6 -0.005911457 -0.000162645 -0.000484037 4 1 -0.000867977 -0.000009792 0.000099911 5 1 -0.000635786 0.000027084 -0.000038015 6 6 -0.000124433 0.001081514 -0.001147844 7 1 0.000217870 0.000242924 -0.000075381 8 1 0.000237193 0.000237366 -0.000362305 9 6 0.001520882 -0.001174924 0.000048128 10 1 0.000036084 -0.000133734 0.000003844 11 6 0.006095804 -0.000316972 0.000164067 12 1 0.000885750 0.000009376 -0.000119640 13 1 0.000454967 0.000053190 0.000311269 14 6 0.000137281 0.001066980 0.001156868 15 1 -0.000217922 0.000243533 0.000071745 16 1 -0.000236814 0.000236493 0.000363816 ------------------------------------------------------------------- Cartesian Forces: Max 0.006095804 RMS 0.001355025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067452 Magnitude of corrector gradient = 0.0096476252 Magnitude of analytic gradient = 0.0093878910 Magnitude of difference = 0.0024004420 Angle between gradients (degrees)= 14.4048 Pt 20 Step number 2 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 -1.474383 0.017636 0.286744 2 1 0 -1.934751 -0.087137 1.253769 3 6 0 -1.497545 1.182454 -0.326681 4 1 0 -1.976102 2.042165 0.103866 5 1 0 -1.035760 1.326444 -1.283699 6 6 0 -0.747097 -1.192255 -0.241349 7 1 0 -0.762254 -1.199580 -1.324996 8 1 0 -1.224947 -2.102148 0.104239 9 6 0 1.474439 0.013398 -0.286686 10 1 0 1.934560 -0.092661 -1.253679 11 6 0 1.500928 1.178161 0.326542 12 1 0 1.982081 2.036497 -0.103943 13 1 0 1.038690 1.323582 1.283609 14 6 0 0.743670 -1.194389 0.241431 15 1 0 0.758806 -1.201715 1.325075 16 1 0 1.218912 -2.105660 -0.104118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076129 0.000000 3 C 1.316673 2.073845 0.000000 4 H 2.093773 2.420313 1.074007 0.000000 5 H 2.090852 3.040582 1.072316 1.822590 0.000000 6 C 1.507204 2.206170 2.491926 3.477226 2.741107 7 H 2.141599 3.043404 2.685399 3.744860 2.541123 8 H 2.142198 2.426007 3.323946 4.211836 3.703703 9 C 3.004062 3.742417 3.193897 4.021773 3.003202 10 H 3.742453 4.610736 3.776848 4.657647 3.292045 11 C 3.193882 3.776853 3.068804 3.589683 3.008264 12 H 4.021888 4.657766 3.589819 3.963639 3.317132 13 H 3.002461 3.291256 3.007563 3.316191 3.300670 14 C 2.528006 3.069979 3.315898 4.229819 3.441946 15 H 2.748104 2.915924 3.674735 4.415181 4.051883 16 H 3.451811 3.982949 4.270874 5.239830 4.272505 6 7 8 9 10 6 C 0.000000 7 H 1.083778 0.000000 8 H 1.084287 1.752549 0.000000 9 C 2.528018 2.748126 3.451817 0.000000 10 H 3.070049 2.916018 3.983022 1.076120 0.000000 11 C 3.315869 3.674673 4.270860 1.316595 2.073673 12 H 4.229910 4.415262 5.239919 2.093806 2.420219 13 H 3.441506 4.051489 4.272071 2.091001 3.040749 14 C 1.566993 2.172908 2.172165 1.507209 2.206213 15 H 2.172905 3.055569 2.497297 2.141588 3.043414 16 H 2.172172 2.497307 2.452727 2.142203 2.426068 11 12 13 14 15 11 C 0.000000 12 H 1.074042 0.000000 13 H 1.072749 1.823057 0.000000 14 C 2.491923 3.477294 2.741049 0.000000 15 H 2.685446 3.744931 2.541098 1.083774 0.000000 16 H 3.323926 4.211875 3.703778 1.084285 1.752543 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): 4.7151874 3.2140638 2.1706394 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 225.7480650249 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) = -231.685130482 A.U. after 8 cycles Convg = 0.9410D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001853167 0.000080271 -0.000497907 2 1 -0.000079928 -0.000161664 0.000041707 3 6 -0.006334248 -0.001022744 0.000309044 4 1 -0.000566688 -0.000285281 -0.000004232 5 1 -0.000509000 0.000109948 -0.000201364 6 6 0.001277801 0.001158792 -0.000935807 7 1 0.000121197 0.000240529 -0.000155029 8 1 -0.000154450 -0.000111830 -0.000269029 9 6 0.001866878 0.000004407 0.000431002 10 1 0.000097421 -0.000188635 -0.000042882 11 6 0.006143970 -0.000905795 0.000018664 12 1 0.000546412 -0.000309976 0.000022950 13 1 0.000692386 0.000085078 -0.000069990 14 6 -0.001283656 0.001176463 0.000928665 15 1 -0.000119568 0.000241240 0.000156912 16 1 0.000154640 -0.000110802 0.000267297 ------------------------------------------------------------------- Cartesian Forces: Max 0.006334248 RMS 0.001421786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044779 Magnitude of corrector gradient = 0.0094402676 Magnitude of analytic gradient = 0.0098504199 Magnitude of difference = 0.0019619092 Angle between gradients (degrees)= 11.4182 Pt 20 Step number 3 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 -1.474536 0.017998 0.286603 2 1 0 -1.934889 -0.086898 1.253702 3 6 0 -1.497682 1.182185 -0.326537 4 1 0 -1.974668 2.042133 0.104289 5 1 0 -1.035036 1.326501 -1.283539 6 6 0 -0.746367 -1.192383 -0.241170 7 1 0 -0.762485 -1.199565 -1.324996 8 1 0 -1.226257 -2.102099 0.103867 9 6 0 1.474576 0.013739 -0.286620 10 1 0 1.934685 -0.092618 -1.253691 11 6 0 1.501006 1.177929 0.326494 12 1 0 1.980412 2.036454 -0.104427 13 1 0 1.039324 1.323586 1.283369 14 6 0 0.742929 -1.194501 0.241247 15 1 0 0.759011 -1.201660 1.325074 16 1 0 1.220218 -2.105613 -0.103724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076201 0.000000 3 C 1.315982 2.073373 0.000000 4 H 2.092962 2.419815 1.073609 0.000000 5 H 2.090619 3.040563 1.072717 1.822390 0.000000 6 C 1.507912 2.206655 2.492055 3.477091 2.741284 7 H 2.141664 3.043393 2.685176 3.744442 2.541065 8 H 2.142392 2.425966 3.323468 4.211268 3.703614 9 C 3.004308 3.742615 3.193928 4.020507 3.002556 10 H 3.742663 4.610927 3.777020 4.656642 3.291509 11 C 3.193882 3.776887 3.068973 3.588389 3.007622 12 H 4.020415 4.656471 3.588349 3.960588 3.314705 13 H 3.002932 3.291852 3.008022 3.315221 3.300303 14 C 2.527719 3.069619 3.315321 4.228462 3.441161 15 H 2.748585 2.916314 3.674670 4.414239 4.051551 16 H 3.453083 3.984032 4.271562 5.239691 4.272884 6 7 8 9 10 6 C 0.000000 7 H 1.083969 0.000000 8 H 1.084863 1.752513 0.000000 9 C 2.527723 2.748594 3.453078 0.000000 10 H 3.069645 2.916358 3.984034 1.076215 0.000000 11 C 3.315314 3.674682 4.271546 1.316034 2.073488 12 H 4.228405 4.414192 5.239631 2.092950 2.419885 13 H 3.441368 4.051713 4.273102 2.090457 3.040391 14 C 1.565482 2.172422 2.172626 1.507910 2.206642 15 H 2.172411 3.055786 2.498685 2.141678 3.043388 16 H 2.172633 2.498708 2.455269 2.142382 2.425909 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.072369 1.822033 0.000000 14 C 2.492061 3.477057 2.741283 0.000000 15 H 2.685174 3.744419 2.541099 1.083970 0.000000 16 H 3.323489 4.211249 3.703533 1.084866 1.752515 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): 4.7157735 3.2144496 2.1708370 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 225.7642131938 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) = -231.685131241 A.U. after 8 cycles Convg = 0.8327D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001636628 -0.000878202 -0.000066353 2 1 -0.000059826 -0.000165975 0.000002870 3 6 -0.005926717 -0.000379934 -0.000420009 4 1 -0.000807446 -0.000074191 0.000072222 5 1 -0.000667882 0.000050081 0.000032487 6 6 0.000276067 0.001065524 -0.001148493 7 1 0.000213229 0.000246568 -0.000055191 8 1 0.000175482 0.000149906 -0.000318930 9 6 0.001629124 -0.000833127 0.000102645 10 1 0.000043234 -0.000149504 0.000002555 11 6 0.006071091 -0.000495911 0.000170070 12 1 0.000818781 -0.000062515 -0.000086796 13 1 0.000525673 0.000072753 0.000187093 14 6 -0.000264359 0.001056887 0.001149678 15 1 -0.000211867 0.000247688 0.000055575 16 1 -0.000177955 0.000149953 0.000320576 ------------------------------------------------------------------- Cartesian Forces: Max 0.006071091 RMS 0.001347285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024436 Magnitude of corrector gradient = 0.0095856222 Magnitude of analytic gradient = 0.0093342668 Magnitude of difference = 0.0013740700 Angle between gradients (degrees)= 8.1896 Pt 20 Step number 4 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 = 0.31367 NET REACTION COORDINATE UP TO THIS POINT = 6.27724 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 4 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 -1.481938 0.015325 0.285970 2 1 0 -1.937582 -0.096568 1.254561 3 6 0 -1.524841 1.179813 -0.327535 4 1 0 -2.015556 2.032137 0.104468 5 1 0 -1.068838 1.330577 -1.286125 6 6 0 -0.745036 -1.187093 -0.246338 7 1 0 -0.753542 -1.186402 -1.330278 8 1 0 -1.222448 -2.101172 0.089259 9 6 0 1.482114 0.011033 -0.285764 10 1 0 1.937934 -0.102107 -1.254126 11 6 0 1.528111 1.175441 0.327267 12 1 0 2.021766 2.026332 -0.104423 13 1 0 1.070563 1.327712 1.285689 14 6 0 0.741628 -1.189288 0.246405 15 1 0 0.750114 -1.188722 1.330326 16 1 0 1.216420 -2.104689 -0.089257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076243 0.000000 3 C 1.316913 2.074254 0.000000 4 H 2.094091 2.420780 1.074189 0.000000 5 H 2.090938 3.040813 1.072177 1.822693 0.000000 6 C 1.507377 2.205472 2.493378 3.478609 2.743112 7 H 2.141720 3.044844 2.683164 3.743015 2.537034 8 H 2.141399 2.426475 3.321147 4.208740 3.700294 9 C 3.018693 3.752133 3.226387 4.058428 3.041262 10 H 3.752494 4.616617 3.806928 4.693703 3.330808 11 C 3.226139 3.806429 3.122388 3.652553 3.061249 12 H 4.058633 4.693611 3.653053 4.042727 3.381173 13 H 3.039253 3.328435 3.059492 3.378702 3.345336 14 C 2.529210 3.064078 3.328502 4.242615 3.460657 15 H 2.742712 2.902111 3.678842 4.418776 4.062175 16 H 3.452013 3.973175 4.284769 5.253239 4.296039 6 7 8 9 10 6 C 0.000000 7 H 1.083974 0.000000 8 H 1.084476 1.752644 0.000000 9 C 2.529280 2.742813 3.452058 0.000000 10 H 3.064500 2.902678 3.973532 1.076241 0.000000 11 C 3.328331 3.678546 4.284672 1.316727 2.073858 12 H 4.242810 4.418905 5.253449 2.094168 2.420557 13 H 3.459443 4.060962 4.294949 2.091048 3.040949 14 C 1.566196 2.172895 2.171133 1.507413 2.205607 15 H 2.172866 3.056109 2.502761 2.141724 3.044838 16 H 2.171167 2.502825 2.445395 2.141375 2.426487 11 12 13 14 15 11 C 0.000000 12 H 1.074276 0.000000 13 H 1.072897 1.823532 0.000000 14 C 2.493398 3.478799 2.742917 0.000000 15 H 2.683406 3.743284 2.537147 1.083954 0.000000 16 H 3.321129 4.208818 3.700422 1.084461 1.752613 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): 4.7375470 3.1542096 2.1490437 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 225.2763307151 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) = -231.686034800 A.U. after 10 cycles Convg = 0.4324D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001599676 0.000424930 -0.000676221 2 1 -0.000029991 -0.000084107 0.000002563 3 6 -0.005838031 -0.001229092 0.000807560 4 1 -0.000341009 -0.000393623 0.000002591 5 1 -0.000301269 0.000097383 -0.000401929 6 6 0.001350672 0.001002869 -0.000917350 7 1 0.000134754 0.000228944 -0.000033789 8 1 -0.000168187 -0.000045582 -0.000291675 9 6 0.001634748 0.000246303 0.000500395 10 1 0.000056186 -0.000144927 0.000003176 11 6 0.005518790 -0.000955177 -0.000208531 12 1 0.000289501 -0.000450097 0.000033410 13 1 0.000617199 0.000070250 -0.000044175 14 6 -0.001360410 0.001052159 0.000890147 15 1 -0.000130427 0.000231693 0.000046190 16 1 0.000167150 -0.000051926 0.000287638 ------------------------------------------------------------------- Cartesian Forces: Max 0.005838031 RMS 0.001313981 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 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 -1.482091 0.015805 0.285602 2 1 0 -1.937791 -0.096163 1.254187 3 6 0 -1.525024 1.179339 -0.327100 4 1 0 -2.012717 2.031856 0.105905 5 1 0 -1.067033 1.330863 -1.285670 6 6 0 -0.743800 -1.187238 -0.246328 7 1 0 -0.752959 -1.186042 -1.330240 8 1 0 -1.224058 -2.101003 0.088176 9 6 0 1.482179 0.011475 -0.285624 10 1 0 1.937806 -0.102102 -1.254070 11 6 0 1.528259 1.175061 0.327077 12 1 0 2.018356 2.026045 -0.106033 13 1 0 1.071389 1.328009 1.285248 14 6 0 0.740379 -1.189358 0.246403 15 1 0 0.749580 -1.188136 1.330337 16 1 0 1.217955 -2.104540 -0.088059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076270 0.000000 3 C 1.315696 2.073101 0.000000 4 H 2.092443 2.419221 1.073370 0.000000 5 H 2.090585 3.040641 1.073114 1.822688 0.000000 6 C 1.508422 2.206265 2.493496 3.478044 2.743274 7 H 2.141732 3.044819 2.682798 3.742242 2.536817 8 H 2.141597 2.426599 3.320193 4.207472 3.699975 9 C 3.018810 3.752172 3.226282 4.055802 3.039631 10 H 3.752357 4.616453 3.806909 4.691475 3.329181 11 C 3.226113 3.806448 3.122580 3.649867 3.059537 12 H 4.055561 4.690956 3.649839 4.036645 3.375566 13 H 3.039972 3.329323 3.059923 3.376087 3.344021 14 C 2.528503 3.063217 3.327414 4.239752 3.459119 15 H 2.742499 2.901752 3.677752 4.415639 4.060657 16 H 3.453366 3.974158 4.285433 5.252108 4.296212 6 7 8 9 10 6 C 0.000000 7 H 1.083951 0.000000 8 H 1.085129 1.752424 0.000000 9 C 2.528526 2.742464 3.453405 0.000000 10 H 3.063344 2.901886 3.974243 1.076282 0.000000 11 C 3.327387 3.677698 4.285431 1.315849 2.073378 12 H 4.239620 4.415470 5.251999 2.092422 2.419398 13 H 3.459350 4.060723 4.296531 2.090370 3.040399 14 C 1.563834 2.171605 2.171438 1.508416 2.206212 15 H 2.171648 3.055535 2.504303 2.141751 3.044751 16 H 2.171399 2.504227 2.448366 2.141581 2.426423 11 12 13 14 15 11 C 0.000000 12 H 1.073291 0.000000 13 H 1.072481 1.821994 0.000000 14 C 2.493539 3.477966 2.743337 0.000000 15 H 2.682829 3.742180 2.537042 1.083973 0.000000 16 H 3.320303 4.207458 3.699979 1.085128 1.752431 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): 4.7389943 3.1553384 2.1496740 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 225.3191726325 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) = -231.686036787 A.U. after 9 cycles Convg = 0.4981D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001283046 -0.001193783 0.000013493 2 1 -0.000014919 -0.000147858 0.000007570 3 6 -0.004952138 -0.000149415 -0.000638407 4 1 -0.000810981 0.000056984 0.000127189 5 1 -0.000693581 -0.000001406 0.000153426 6 6 -0.000102906 0.000993304 -0.001074218 7 1 0.000207973 0.000230377 -0.000095850 8 1 0.000234836 0.000229752 -0.000342176 9 6 0.001270229 -0.001048610 0.000102370 10 1 -0.000005852 -0.000110077 -0.000002676 11 6 0.005183950 -0.000421516 0.000141799 12 1 0.000848200 0.000101734 -0.000165199 13 1 0.000447375 0.000033652 0.000250397 14 6 0.000114468 0.000969147 0.001095846 15 1 -0.000212850 0.000230235 0.000081198 16 1 -0.000230759 0.000227481 0.000345238 ------------------------------------------------------------------- Cartesian Forces: Max 0.005183950 RMS 0.001163873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000062273 Magnitude of corrector gradient = 0.0084971832 Magnitude of analytic gradient = 0.0080635499 Magnitude of difference = 0.0022235092 Angle between gradients (degrees)= 15.1393 Pt 21 Step number 2 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 -1.481772 0.015285 0.285807 2 1 0 -1.936877 -0.096409 1.254607 3 6 0 -1.524717 1.179666 -0.327296 4 1 0 -2.014693 2.031957 0.105362 5 1 0 -1.069103 1.330437 -1.286203 6 6 0 -0.744711 -1.186995 -0.246556 7 1 0 -0.752720 -1.185857 -1.330390 8 1 0 -1.222497 -2.100995 0.088354 9 6 0 1.481922 0.011009 -0.285654 10 1 0 1.937116 -0.102016 -1.254243 11 6 0 1.527985 1.175306 0.327064 12 1 0 2.020799 2.026136 -0.105411 13 1 0 1.071238 1.327666 1.285817 14 6 0 0.741310 -1.189145 0.246640 15 1 0 0.749291 -1.188061 1.330456 16 1 0 1.216492 -2.104511 -0.088266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076183 0.000000 3 C 1.316632 2.073803 0.000000 4 H 2.093688 2.420074 1.074090 0.000000 5 H 2.090726 3.040500 1.072296 1.822834 0.000000 6 C 1.507364 2.205477 2.493193 3.478269 2.742912 7 H 2.141576 3.044886 2.682885 3.742764 2.536491 8 H 2.141227 2.426695 3.320668 4.208224 3.699684 9 C 3.018289 3.751284 3.226046 4.057517 3.041336 10 H 3.751574 4.615428 3.806077 4.692458 3.330210 11 C 3.225832 3.805636 3.122050 3.651517 3.061302 12 H 4.057657 4.692339 3.651908 4.040997 3.380202 13 H 3.039774 3.328321 3.059905 3.378235 3.346096 14 C 2.528692 3.063128 3.327994 4.241581 3.460564 15 H 2.741710 2.900509 3.677687 4.416896 4.061563 16 H 3.451680 3.972344 4.284528 5.252467 4.296262 6 7 8 9 10 6 C 0.000000 7 H 1.083864 0.000000 8 H 1.084361 1.752427 0.000000 9 C 2.528763 2.741822 3.451714 0.000000 10 H 3.063464 2.900988 3.972611 1.076169 0.000000 11 C 3.327861 3.677481 4.284424 1.316485 2.073517 12 H 4.241719 4.416999 5.252593 2.093708 2.419886 13 H 3.459676 4.060685 4.295446 2.090877 3.040664 14 C 1.565729 2.172363 2.170959 1.507386 2.205550 15 H 2.172328 3.055510 2.502841 2.141571 3.044846 16 H 2.170992 2.502917 2.445378 2.141224 2.426682 11 12 13 14 15 11 C 0.000000 12 H 1.074156 0.000000 13 H 1.072864 1.823469 0.000000 14 C 2.493182 3.478371 2.742824 0.000000 15 H 2.683032 3.742928 2.536637 1.083846 0.000000 16 H 3.320652 4.208260 3.699871 1.084368 1.752407 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): 4.7385375 3.1551537 2.1496673 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 225.3053102261 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) = -231.686036630 A.U. after 9 cycles Convg = 0.4019D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001542522 0.000168573 -0.000502457 2 1 -0.000050879 -0.000131543 0.000048408 3 6 -0.005763305 -0.000976513 0.000533808 4 1 -0.000396366 -0.000325461 -0.000010985 5 1 -0.000341329 0.000117560 -0.000322747 6 6 0.001180191 0.001055979 -0.000975177 7 1 0.000112087 0.000225400 -0.000123979 8 1 -0.000177400 -0.000128597 -0.000255260 9 6 0.001558209 0.000018341 0.000385682 10 1 0.000075896 -0.000172255 -0.000050825 11 6 0.005519563 -0.000750160 -0.000078284 12 1 0.000358238 -0.000365775 0.000040755 13 1 0.000588795 0.000084050 -0.000030726 14 6 -0.001185110 0.001075650 0.000950911 15 1 -0.000108231 0.000227748 0.000135947 16 1 0.000172162 -0.000122997 0.000254929 ------------------------------------------------------------------- Cartesian Forces: Max 0.005763305 RMS 0.001284610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050126 Magnitude of corrector gradient = 0.0082508083 Magnitude of analytic gradient = 0.0089000424 Magnitude of difference = 0.0019781687 Angle between gradients (degrees)= 12.5187 Pt 21 Step number 3 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 -1.481925 0.015696 0.285650 2 1 0 -1.937211 -0.096114 1.254451 3 6 0 -1.524986 1.179391 -0.327141 4 1 0 -2.012707 2.031977 0.105929 5 1 0 -1.067467 1.330623 -1.285969 6 6 0 -0.743997 -1.187187 -0.246424 7 1 0 -0.752996 -1.185838 -1.330385 8 1 0 -1.224112 -2.100974 0.087857 9 6 0 1.482027 0.011372 -0.285634 10 1 0 1.937336 -0.102009 -1.254256 11 6 0 1.528210 1.175104 0.327072 12 1 0 2.018430 2.026170 -0.106046 13 1 0 1.071496 1.327761 1.285543 14 6 0 0.740579 -1.189317 0.246501 15 1 0 0.749583 -1.187961 1.330473 16 1 0 1.218040 -2.104503 -0.087742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076272 0.000000 3 C 1.315885 2.073228 0.000000 4 H 2.092706 2.419416 1.073463 0.000000 5 H 2.090645 3.040685 1.073101 1.822843 0.000000 6 C 1.508167 2.206088 2.493422 3.478044 2.743110 7 H 2.141633 3.044871 2.682681 3.742219 2.536423 8 H 2.141467 2.426709 3.320173 4.207552 3.699702 9 C 3.018508 3.751613 3.226162 4.055777 3.039904 10 H 3.751867 4.615816 3.806469 4.691144 3.329006 11 C 3.225965 3.805939 3.122503 3.649826 3.060004 12 H 4.055602 4.690643 3.649893 4.036710 3.376205 13 H 3.039944 3.328770 3.060145 3.376347 3.344824 14 C 2.528460 3.062943 3.327557 4.239939 3.459421 15 H 2.742275 2.901168 3.677732 4.415626 4.060875 16 H 3.453183 3.973753 4.285495 5.252209 4.296438 6 7 8 9 10 6 C 0.000000 7 H 1.083999 0.000000 8 H 1.085016 1.752380 0.000000 9 C 2.528490 2.742288 3.453214 0.000000 10 H 3.063150 2.901442 3.973900 1.076286 0.000000 11 C 3.327498 3.677650 4.285462 1.315983 2.073403 12 H 4.239855 4.415518 5.252142 2.092699 2.419526 13 H 3.459465 4.060792 4.296568 2.090457 3.040477 14 C 1.564272 2.171946 2.171704 1.508166 2.206069 15 H 2.171955 3.055800 2.504628 2.141653 3.044812 16 H 2.171690 2.504613 2.448459 2.141443 2.426546 11 12 13 14 15 11 C 0.000000 12 H 1.073415 0.000000 13 H 1.072641 1.822355 0.000000 14 C 2.493459 3.478009 2.743136 0.000000 15 H 2.682751 3.742218 2.536633 1.084010 0.000000 16 H 3.320255 4.207543 3.699705 1.085013 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388576 3.1554281 2.1497719 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 225.3169771325 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) = -231.686037386 A.U. after 9 cycles Convg = 0.3255D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001358238 -0.000886166 -0.000050677 2 1 -0.000019521 -0.000149192 0.000003787 3 6 -0.005008699 -0.000340158 -0.000511261 4 1 -0.000758837 0.000001396 0.000104832 5 1 -0.000684205 0.000019202 0.000151399 6 6 0.000142638 0.000964870 -0.001112322 7 1 0.000214881 0.000231706 -0.000059624 8 1 0.000200864 0.000172662 -0.000308419 9 6 0.001356174 -0.000793640 0.000119671 10 1 0.000000065 -0.000125086 0.000001694 11 6 0.005177360 -0.000526812 0.000163848 12 1 0.000780533 0.000027611 -0.000130621 13 1 0.000506578 0.000048874 0.000141983 14 6 -0.000133916 0.000953741 0.001122408 15 1 -0.000216015 0.000232373 0.000052993 16 1 -0.000199662 0.000168620 0.000310311 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177360 RMS 0.001160326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033383 Magnitude of corrector gradient = 0.0084559591 Magnitude of analytic gradient = 0.0080389758 Magnitude of difference = 0.0015316365 Angle between gradients (degrees)= 10.2554 Pt 21 Step number 4 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 = 0.31373 NET REACTION COORDINATE UP TO THIS POINT = 6.59097 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 4 Calculating another point on the path. PES minimum detected within a second-order step. 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 -0.00121 0.31436 3 -0.00461 0.62859 4 -0.00960 0.94282 5 -0.01546 1.25705 6 -0.02162 1.57127 7 -0.02763 1.88548 8 -0.03321 2.19963 9 -0.03819 2.51368 10 -0.04252 2.82759 11 -0.04627 3.14144 12 -0.04952 3.45540 13 -0.05238 3.76951 14 -0.05489 4.08374 15 -0.05711 4.39802 16 -0.05906 4.71229 17 -0.06078 5.02636 18 -0.06229 5.33980 19 -0.06361 5.65049 20 -0.06478 5.96357 21 -0.06581 6.27724 22 -0.06672 6.59097 -------------------------------------------------------------------------- Total number of points: 21 Total number of gradient calculations: 37 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481925 0.015696 0.285650 2 1 0 -1.937211 -0.096114 1.254451 3 6 0 -1.524986 1.179391 -0.327141 4 1 0 -2.012707 2.031977 0.105929 5 1 0 -1.067467 1.330623 -1.285969 6 6 0 -0.743997 -1.187187 -0.246424 7 1 0 -0.752996 -1.185838 -1.330385 8 1 0 -1.224112 -2.100974 0.087857 9 6 0 1.482027 0.011372 -0.285634 10 1 0 1.937336 -0.102009 -1.254256 11 6 0 1.528210 1.175104 0.327072 12 1 0 2.018430 2.026170 -0.106046 13 1 0 1.071496 1.327761 1.285543 14 6 0 0.740579 -1.189317 0.246501 15 1 0 0.749583 -1.187961 1.330473 16 1 0 1.218040 -2.104503 -0.087742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076272 0.000000 3 C 1.315885 2.073228 0.000000 4 H 2.092706 2.419416 1.073463 0.000000 5 H 2.090645 3.040685 1.073101 1.822843 0.000000 6 C 1.508167 2.206088 2.493422 3.478044 2.743110 7 H 2.141633 3.044871 2.682681 3.742219 2.536423 8 H 2.141467 2.426709 3.320173 4.207552 3.699702 9 C 3.018508 3.751613 3.226162 4.055777 3.039904 10 H 3.751867 4.615816 3.806469 4.691144 3.329006 11 C 3.225965 3.805939 3.122503 3.649826 3.060004 12 H 4.055602 4.690643 3.649893 4.036710 3.376205 13 H 3.039944 3.328770 3.060145 3.376347 3.344824 14 C 2.528460 3.062943 3.327557 4.239939 3.459421 15 H 2.742275 2.901168 3.677732 4.415626 4.060875 16 H 3.453183 3.973753 4.285495 5.252209 4.296438 6 7 8 9 10 6 C 0.000000 7 H 1.083999 0.000000 8 H 1.085016 1.752380 0.000000 9 C 2.528490 2.742288 3.453214 0.000000 10 H 3.063150 2.901442 3.973900 1.076286 0.000000 11 C 3.327498 3.677650 4.285462 1.315983 2.073403 12 H 4.239855 4.415518 5.252142 2.092699 2.419526 13 H 3.459465 4.060792 4.296568 2.090457 3.040477 14 C 1.564272 2.171946 2.171704 1.508166 2.206069 15 H 2.171955 3.055800 2.504628 2.141653 3.044812 16 H 2.171690 2.504613 2.448459 2.141443 2.426546 11 12 13 14 15 11 C 0.000000 12 H 1.073415 0.000000 13 H 1.072641 1.822355 0.000000 14 C 2.493459 3.478009 2.743136 0.000000 15 H 2.682751 3.742218 2.536633 1.084010 0.000000 16 H 3.320255 4.207543 3.699705 1.085013 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388576 3.1554281 2.1497719 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16666 -11.16655 -11.16407 -11.16393 -11.15250 Alpha occ. eigenvalues -- -11.15217 -1.09883 -1.04090 -0.97377 -0.86503 Alpha occ. eigenvalues -- -0.75546 -0.74781 -0.65513 -0.63530 -0.60028 Alpha occ. eigenvalues -- -0.57620 -0.55547 -0.51647 -0.51205 -0.46627 Alpha occ. eigenvalues -- -0.46371 -0.36160 -0.34606 Alpha virt. eigenvalues -- 0.18742 0.19287 0.29162 0.29341 0.31189 Alpha virt. eigenvalues -- 0.33074 0.33146 0.36095 0.36482 0.37667 Alpha virt. eigenvalues -- 0.38550 0.38887 0.44560 0.50500 0.52770 Alpha virt. eigenvalues -- 0.58877 0.60087 0.86372 0.87239 0.92810 Alpha virt. eigenvalues -- 0.92942 0.96568 1.02680 1.04751 1.04760 Alpha virt. eigenvalues -- 1.07397 1.08928 1.11897 1.13367 1.18308 Alpha virt. eigenvalues -- 1.20056 1.22715 1.29796 1.31403 1.34685 Alpha virt. eigenvalues -- 1.34969 1.37396 1.39548 1.40824 1.45150 Alpha virt. eigenvalues -- 1.45411 1.54362 1.56383 1.62222 1.68645 Alpha virt. eigenvalues -- 1.75821 1.81319 1.97710 2.14279 2.35372 Alpha virt. eigenvalues -- 2.52724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299473 0.402137 0.538357 -0.050964 -0.053569 0.280756 2 H 0.402137 0.460042 -0.042322 -0.002190 0.002289 -0.038407 3 C 0.538357 -0.042322 5.193502 0.395589 0.399791 -0.087648 4 H -0.050964 -0.002190 0.395589 0.471450 -0.021893 0.002578 5 H -0.053569 0.002289 0.399791 -0.021893 0.463779 -0.002181 6 C 0.280756 -0.038407 -0.087648 0.002578 -0.002181 5.449530 7 H -0.047842 0.002096 0.000488 0.000024 0.001849 0.391668 8 H -0.043431 -0.001928 0.002625 -0.000054 0.000038 0.387676 9 C -0.009273 0.000079 -0.003260 0.000050 0.000937 -0.093569 10 H 0.000079 0.000003 -0.000021 0.000000 0.000075 0.001069 11 C -0.003262 -0.000021 -0.004529 0.000298 0.000730 -0.000371 12 H 0.000050 0.000000 0.000298 -0.000004 0.000034 -0.000058 13 H 0.000937 0.000075 0.000731 0.000034 0.000050 -0.000037 14 C -0.093577 0.001069 -0.000371 -0.000058 -0.000037 0.242301 15 H -0.001612 0.000766 0.000322 0.000000 0.000023 -0.042358 16 H 0.003863 -0.000042 -0.000046 0.000001 0.000000 -0.041016 7 8 9 10 11 12 1 C -0.047842 -0.043431 -0.009273 0.000079 -0.003262 0.000050 2 H 0.002096 -0.001928 0.000079 0.000003 -0.000021 0.000000 3 C 0.000488 0.002625 -0.003260 -0.000021 -0.004529 0.000298 4 H 0.000024 -0.000054 0.000050 0.000000 0.000298 -0.000004 5 H 0.001849 0.000038 0.000937 0.000075 0.000730 0.000034 6 C 0.391668 0.387676 -0.093569 0.001069 -0.000371 -0.000058 7 H 0.496885 -0.023637 -0.001610 0.000765 0.000322 0.000000 8 H -0.023637 0.502012 0.003863 -0.000042 -0.000046 0.000001 9 C -0.001610 0.003863 5.299407 0.402140 0.538431 -0.050953 10 H 0.000765 -0.000042 0.402140 0.460027 -0.042298 -0.002190 11 C 0.000322 -0.000046 0.538431 -0.042298 5.193427 0.395576 12 H 0.000000 0.000001 -0.050953 -0.002190 0.395576 0.471480 13 H 0.000023 0.000000 -0.053549 0.002288 0.399816 -0.021911 14 C -0.042355 -0.041015 0.280735 -0.038418 -0.087658 0.002579 15 H 0.002870 -0.001162 -0.047837 0.002096 0.000485 0.000024 16 H -0.001163 -0.001274 -0.043432 -0.001928 0.002625 -0.000054 13 14 15 16 1 C 0.000937 -0.093577 -0.001612 0.003863 2 H 0.000075 0.001069 0.000766 -0.000042 3 C 0.000731 -0.000371 0.000322 -0.000046 4 H 0.000034 -0.000058 0.000000 0.000001 5 H 0.000050 -0.000037 0.000023 0.000000 6 C -0.000037 0.242301 -0.042358 -0.041016 7 H 0.000023 -0.042355 0.002870 -0.001163 8 H 0.000000 -0.041015 -0.001162 -0.001274 9 C -0.053549 0.280735 -0.047837 -0.043432 10 H 0.002288 -0.038418 0.002096 -0.001928 11 C 0.399816 -0.087658 0.000485 0.002625 12 H -0.021911 0.002579 0.000024 -0.000054 13 H 0.463676 -0.002178 0.001848 0.000038 14 C -0.002178 5.449583 0.391666 0.387675 15 H 0.001848 0.391666 0.496896 -0.023636 16 H 0.000038 0.387675 -0.023636 0.502019 Mulliken atomic charges: 1 1 C -0.222121 2 H 0.216353 3 C -0.393505 4 H 0.205139 5 H 0.208083 6 C -0.449933 7 H 0.219615 8 H 0.216374 9 C -0.222157 10 H 0.216354 11 C -0.393525 12 H 0.205129 13 H 0.208159 14 C -0.449943 15 H 0.219608 16 H 0.216370 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005769 3 C 0.019717 6 C -0.013943 9 C -0.005803 11 C 0.019763 14 C -0.013965 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.483852 2 H 0.493603 3 C -0.853260 4 H 0.571134 5 H 0.323183 6 C -0.952733 7 H 0.394066 8 H 0.507874 9 C -0.484034 10 H 0.493724 11 C -0.853345 12 H 0.571078 13 H 0.323372 14 C -0.952741 15 H 0.394073 16 H 0.507859 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009751 2 H 0.000000 3 C 0.041056 4 H 0.000000 5 H 0.000000 6 C -0.050793 7 H 0.000000 8 H 0.000000 9 C 0.009690 10 H 0.000000 11 C 0.041104 12 H 0.000000 13 H 0.000000 14 C -0.050809 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 632.9752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2130 Z= 0.0004 Tot= 0.2130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2177 YY= -36.7843 ZZ= -37.4316 XY= 0.0075 XZ= -2.4191 YZ= 0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4065 YY= 2.0269 ZZ= 1.3796 XY= 0.0075 XZ= -2.4191 YZ= 0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0120 YYY= 2.3807 ZZZ= 0.0020 XYY= -0.0011 XXY= 1.6278 XXZ= 0.0010 XZZ= 0.0019 YZZ= 0.2875 YYZ= 0.0010 XYZ= 0.1804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.7000 YYYY= -304.7328 ZZZZ= -90.2583 XXXY= 0.2056 XXXZ= -25.8118 YYYX= 0.0793 YYYZ= 0.0282 ZZZX= -9.9684 ZZZY= 0.0200 XXYY= -119.0288 XXZZ= -91.1554 YYZZ= -68.4488 XXYZ= 0.0287 YYXZ= -4.7672 ZZXY= 0.0348 N-N= 2.253169771325D+02 E-N=-9.890391083489D+02 KE= 2.313055259862D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.215 0.038 62.117 -6.081 0.009 46.052 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001358238 -0.000886166 -0.000050677 2 1 -0.000019521 -0.000149192 0.000003787 3 6 -0.005008699 -0.000340158 -0.000511261 4 1 -0.000758837 0.000001396 0.000104832 5 1 -0.000684205 0.000019202 0.000151399 6 6 0.000142638 0.000964870 -0.001112322 7 1 0.000214881 0.000231706 -0.000059624 8 1 0.000200864 0.000172662 -0.000308419 9 6 0.001356174 -0.000793640 0.000119671 10 1 0.000000065 -0.000125086 0.000001694 11 6 0.005177360 -0.000526812 0.000163848 12 1 0.000780533 0.000027611 -0.000130621 13 1 0.000506578 0.000048874 0.000141983 14 6 -0.000133916 0.000953741 0.001122408 15 1 -0.000216015 0.000232373 0.000052993 16 1 -0.000199662 0.000168620 0.000310311 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177360 RMS 0.001160326 This type of calculation cannot be archived. A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 6 minutes 12.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 13:58:02 2009.