Entering Link 1 = C:\G09W\l1.exe PID= 1856. 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 (iii).chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/9=110,12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3,71=1/23(3); 2/9=110,29=1/2; 7/8=1,9=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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3,71=1/23(-8); 2/9=110,29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//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 evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 9.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.08D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.14D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -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 -0.212534 2 H 0.027498 3 C 0.084214 4 H 0.018015 5 H -0.009772 6 C 0.084226 7 H -0.009717 8 H 0.018119 9 C -0.212462 10 H 0.027497 11 C 0.084214 12 H 0.017953 13 H -0.009772 14 C 0.084071 15 H -0.009709 16 H 0.018159 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185036 2 H 0.000000 3 C 0.092457 4 H 0.000000 5 H 0.000000 6 C 0.092628 7 H 0.000000 8 H 0.000000 9 C -0.184965 10 H 0.000000 11 C 0.092395 12 H 0.000000 13 H 0.000000 14 C 0.092522 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: 64.166 0.014 70.934 -5.812 0.010 49.758 Approx polarizability: 63.886 0.011 69.181 -7.409 0.012 45.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099520 -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 0.000013 -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 3.476192 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 2.631927 2.535103 13 H 2.763348 2.910129 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 2.661164 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 2.382562 3.122235 2.555846 2.132033 3.057623 16 H 2.434532 2.555809 2.631098 2.136127 2.440295 11 12 13 14 15 11 C 0.000000 12 H 1.075570 0.000000 13 H 1.073722 1.805050 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 231.7661811033 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) = -231.620528340 A.U. after 10 cycles Convg = 0.7779D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.08D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 2.13D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043305 0.003532766 0.000339781 2 1 -0.000088754 0.000131754 -0.000020876 3 6 -0.012458303 -0.001203545 -0.002285474 4 1 -0.000069714 -0.000096419 0.000063632 5 1 0.000426316 -0.000171074 0.000474646 6 6 0.012566632 -0.002324099 0.001503731 7 1 -0.000415124 -0.000043601 0.000249410 8 1 0.000014861 0.000192693 -0.000126777 9 6 0.000024007 0.003548412 -0.000322638 10 1 0.000082001 0.000132527 0.000011452 11 6 0.012469835 -0.001199402 0.002285924 12 1 0.000057074 -0.000090806 -0.000072741 13 1 -0.000454818 -0.000217457 -0.000505677 14 6 -0.012609654 -0.002297677 -0.001431989 15 1 0.000414002 -0.000057852 -0.000264154 16 1 -0.000001666 0.000163779 0.000101751 ------------------------------------------------------------------- Cartesian Forces: Max 0.012609654 RMS 0.003771755 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # 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 -1.412487 0.015355 0.278020 2 1 0 -1.806102 0.007884 1.279222 3 6 0 -1.020559 1.201453 -0.263220 4 1 0 -1.299927 2.129581 0.201892 5 1 0 -0.799068 1.274117 -1.310404 6 6 0 -0.933121 -1.212129 -0.250409 7 1 0 -0.842717 -1.280898 -1.321438 8 1 0 -1.304335 -2.121519 0.193257 9 6 0 1.412447 0.011327 -0.278070 10 1 0 1.805868 0.002666 -1.279341 11 6 0 1.024121 1.198595 0.263182 12 1 0 1.306123 2.125863 -0.202060 13 1 0 0.802985 1.271990 1.310401 14 6 0 0.929593 -1.214718 0.250495 15 1 0 0.839013 -1.283067 1.321538 16 1 0 1.298218 -2.125219 -0.193045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.361387 2.102572 0.000000 4 H 2.118588 2.432787 1.075080 0.000000 5 H 2.117511 3.053462 1.072815 1.808236 0.000000 6 C 1.419770 2.142499 2.415199 3.392072 2.706101 7 H 2.136159 3.058187 2.704352 3.763103 2.555412 8 H 2.141288 2.442427 3.366161 4.251111 3.747884 9 C 2.879149 3.575504 2.708530 3.474814 2.747935 10 H 3.575379 4.426353 3.233926 4.045217 2.898835 11 C 2.708752 3.234238 2.111356 2.504334 2.409542 12 H 3.474990 4.045489 2.504341 2.637174 2.526999 13 H 2.748318 2.899356 2.409682 2.527151 3.071676 14 C 2.645595 3.168133 3.147201 4.019634 3.408662 15 H 2.800728 2.943634 3.484580 4.180291 4.018658 16 H 3.485955 4.044071 4.055662 5.000966 4.147600 6 7 8 9 10 6 C 0.000000 7 H 1.077036 0.000000 8 H 1.077789 1.792773 0.000000 9 C 2.645618 2.800755 3.485984 0.000000 10 H 3.168042 2.943520 4.044017 1.075824 0.000000 11 C 3.147406 3.484823 4.055830 1.361380 2.102558 12 H 4.019794 4.180496 5.001102 2.118572 2.432744 13 H 3.408964 4.018974 4.147856 2.117536 3.053477 14 C 1.928889 2.369903 2.411638 1.419759 2.142494 15 H 2.369917 3.132657 2.563193 2.136124 3.058183 16 H 2.411617 2.563153 2.631070 2.141286 2.442466 11 12 13 14 15 11 C 0.000000 12 H 1.075082 0.000000 13 H 1.072826 1.808255 0.000000 14 C 2.415197 3.392059 2.706131 0.000000 15 H 2.704261 3.763023 2.555335 1.077036 0.000000 16 H 3.366157 4.251099 3.747884 1.077787 1.792778 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): 4.5885522 4.0309979 2.4697682 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 231.7497434032 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) = -231.623933708 A.U. after 10 cycles Convg = 0.7461D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 9.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-09 8.16D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 4.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.34D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010579 0.005619223 0.000685593 2 1 -0.000159788 0.000214385 -0.000035179 3 6 -0.022650854 -0.001827307 -0.003932460 4 1 -0.000349579 -0.000021027 -0.000001429 5 1 0.000823845 -0.000250845 0.000659641 6 6 0.022803177 -0.003835542 0.003340737 7 1 -0.000531982 -0.000135914 0.000226125 8 1 0.000086383 0.000250280 -0.000242997 9 6 0.000021472 0.005615432 -0.000680222 10 1 0.000162814 0.000212751 0.000036145 11 6 0.022630347 -0.001897441 0.003929814 12 1 0.000347855 -0.000022138 0.000003754 13 1 -0.000828022 -0.000251926 -0.000667759 14 6 -0.022812364 -0.003779668 -0.003336779 15 1 0.000532030 -0.000140191 -0.000226429 16 1 -0.000085914 0.000249926 0.000241445 ------------------------------------------------------------------- Cartesian Forces: Max 0.022812364 RMS 0.006804547 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.62864 # 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 -1.412406 0.020945 0.278701 2 1 0 -1.808548 0.010060 1.278822 3 6 0 -1.043526 1.199558 -0.266920 4 1 0 -1.305757 2.130417 0.201814 5 1 0 -0.788839 1.271534 -1.305849 6 6 0 -0.910055 -1.215837 -0.246747 7 1 0 -0.848033 -1.282585 -1.321147 8 1 0 -1.303202 -2.119977 0.190962 9 6 0 1.412394 0.016913 -0.278747 10 1 0 1.808345 0.004827 -1.278931 11 6 0 1.047072 1.196629 0.266876 12 1 0 1.311943 2.126685 -0.201967 13 1 0 0.792709 1.269413 1.305830 14 6 0 0.906519 -1.218368 0.246836 15 1 0 0.844326 -1.284792 1.321246 16 1 0 1.297089 -2.123677 -0.190761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.350149 2.095109 0.000000 4 H 2.113565 2.430773 1.074697 0.000000 5 H 2.112725 3.051500 1.072110 1.810506 0.000000 6 C 1.434602 2.153480 2.419164 3.399294 2.706180 7 H 2.139444 3.058326 2.703821 3.765302 2.554851 8 H 2.145501 2.444560 3.361012 4.250409 3.742642 9 C 2.879281 3.577784 2.725863 3.476518 2.733942 10 H 3.577669 4.429904 3.253417 4.050725 2.889748 11 C 2.726060 3.253697 2.157672 2.532192 2.418604 12 H 3.476673 4.050963 2.532196 2.648661 2.522524 13 H 2.734264 2.890197 2.418715 2.522645 3.053223 14 C 2.629510 3.153668 3.148490 4.013795 3.388906 15 H 2.807969 2.952319 3.501179 4.188035 4.012938 16 H 3.487285 4.044440 4.065485 5.002623 4.137871 6 7 8 9 10 6 C 0.000000 7 H 1.078257 0.000000 8 H 1.078714 1.787422 0.000000 9 C 2.629538 2.807993 3.487318 0.000000 10 H 3.153589 2.952212 4.044392 1.075775 0.000000 11 C 3.148674 3.501391 4.065639 1.350145 2.095101 12 H 4.013942 4.188219 5.002751 2.113556 2.430751 13 H 3.389155 4.013196 4.138085 2.112735 3.051506 14 C 1.882438 2.353964 2.387235 1.434596 2.153476 15 H 2.353978 3.137886 2.566506 2.139420 3.058328 16 H 2.387214 2.566467 2.628162 2.145499 2.444591 11 12 13 14 15 11 C 0.000000 12 H 1.074697 0.000000 13 H 1.072112 1.810516 0.000000 14 C 2.419166 3.399289 2.706192 0.000000 15 H 2.703748 3.765238 2.554774 1.078257 0.000000 16 H 3.361008 4.250403 3.742626 1.078713 1.787425 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): 4.5851820 4.0269211 2.4668660 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 231.7266245438 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) = -231.628916576 A.U. after 11 cycles Convg = 0.3464D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.10D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-14 2.46D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111089 0.006013621 0.001162698 2 1 -0.000311086 0.000204468 -0.000058661 3 6 -0.029228394 -0.001535097 -0.005335793 4 1 -0.000876682 0.000032762 -0.000121417 5 1 0.000916765 -0.000290072 0.000775351 6 6 0.029306089 -0.004534376 0.004764058 7 1 -0.000358764 -0.000152069 0.000300496 8 1 0.000285857 0.000272453 -0.000258749 9 6 -0.000083148 0.006009845 -0.001157187 10 1 0.000313870 0.000202949 0.000059620 11 6 0.029211298 -0.001625398 0.005328746 12 1 0.000876377 0.000030466 0.000122744 13 1 -0.000920866 -0.000289158 -0.000776518 14 6 -0.029315924 -0.004458504 -0.004762887 15 1 0.000358159 -0.000154908 -0.000300563 16 1 -0.000284641 0.000273018 0.000258062 ------------------------------------------------------------------- Cartesian Forces: Max 0.029315924 RMS 0.008725430 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.94290 # 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 -1.412245 0.025429 0.279639 2 1 0 -1.811978 0.011469 1.278241 3 6 0 -1.066674 1.198431 -0.270972 4 1 0 -1.316120 2.131242 0.200240 5 1 0 -0.780385 1.269241 -1.301125 6 6 0 -0.887001 -1.219199 -0.242767 7 1 0 -0.850102 -1.283924 -1.319612 8 1 0 -1.299963 -2.118422 0.189087 9 6 0 1.412252 0.021395 -0.279682 10 1 0 1.811799 0.006221 -1.278341 11 6 0 1.070207 1.195431 0.270923 12 1 0 1.322306 2.127480 -0.200383 13 1 0 0.784222 1.267132 1.301101 14 6 0 0.883458 -1.221670 0.242857 15 1 0 0.846390 -1.286151 1.319710 16 1 0 1.293859 -2.122114 -0.188891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075726 0.000000 3 C 1.341091 2.089119 0.000000 4 H 2.109500 2.429280 1.074430 0.000000 5 H 2.108348 3.049476 1.071537 1.812223 0.000000 6 C 1.448410 2.164161 2.424462 3.406736 2.706256 7 H 2.141965 3.058118 2.703449 3.767025 2.554184 8 H 2.148698 2.446395 3.356723 4.249709 3.737239 9 C 2.879347 3.580906 2.744187 3.482211 2.721786 10 H 3.580800 4.434851 3.274410 4.060270 2.883601 11 C 2.744367 3.274668 2.204523 2.564234 2.429295 12 H 3.482357 4.060489 2.564243 2.668671 2.523790 13 H 2.722072 2.884002 2.429392 2.523889 3.036375 14 C 2.612826 3.139749 3.150226 4.010233 3.369998 15 H 2.811302 2.958455 3.516138 4.196217 4.005646 16 H 3.486325 4.043622 4.074908 5.005442 4.128055 6 7 8 9 10 6 C 0.000000 7 H 1.079419 0.000000 8 H 1.079647 1.781834 0.000000 9 C 2.612854 2.811328 3.486356 0.000000 10 H 3.139680 2.958360 4.043577 1.075727 0.000000 11 C 3.150394 3.516332 4.075049 1.341089 2.089114 12 H 4.010374 4.196393 5.005564 2.109495 2.429267 13 H 3.370216 4.005875 4.128241 2.108354 3.049481 14 C 1.835854 2.334612 2.361013 1.448406 2.164157 15 H 2.334622 3.137532 2.564725 2.141946 3.058122 16 H 2.360997 2.564696 2.621221 2.148696 2.446421 11 12 13 14 15 11 C 0.000000 12 H 1.074430 0.000000 13 H 1.071539 1.812232 0.000000 14 C 2.424466 3.406736 2.706263 0.000000 15 H 2.703386 3.766969 2.554108 1.079418 0.000000 16 H 3.356718 4.249705 3.737218 1.079647 1.781836 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): 4.5809550 4.0207120 2.4628347 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 231.6930666737 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) = -231.634778274 A.U. after 11 cycles Convg = 0.3010D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-14 2.39D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 58.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283062 0.005150131 0.001590638 2 1 -0.000459260 0.000114502 -0.000086825 3 6 -0.032442884 -0.000802729 -0.006272230 4 1 -0.001557992 0.000069307 -0.000306496 5 1 0.000771816 -0.000257541 0.000795527 6 6 0.031992152 -0.004396627 0.005686926 7 1 -0.000006735 -0.000127801 0.000399715 8 1 0.000569121 0.000261906 -0.000217254 9 6 -0.000260484 0.005147469 -0.001585790 10 1 0.000461643 0.000112810 0.000087769 11 6 0.032429640 -0.000901776 0.006266582 12 1 0.001558041 0.000064799 0.000307287 13 1 -0.000774966 -0.000256417 -0.000796326 14 6 -0.032001380 -0.004312193 -0.005686666 15 1 0.000006047 -0.000129172 -0.000399753 16 1 -0.000567821 0.000263330 0.000216897 ------------------------------------------------------------------- Cartesian Forces: Max 0.032442884 RMS 0.009576489 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.25714 # 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 -1.411962 0.028787 0.280801 2 1 0 -1.816393 0.011860 1.277428 3 6 0 -1.090064 1.197962 -0.275359 4 1 0 -1.331955 2.132006 0.196977 5 1 0 -0.774303 1.267521 -1.296494 6 6 0 -0.864291 -1.222075 -0.238533 7 1 0 -0.848863 -1.284859 -1.317047 8 1 0 -1.294379 -2.116982 0.187733 9 6 0 1.411984 0.024752 -0.280840 10 1 0 1.816231 0.006597 -1.277521 11 6 0 1.093589 1.194891 0.275306 12 1 0 1.338143 2.128197 -0.197115 13 1 0 0.778117 1.265422 1.296465 14 6 0 0.860742 -1.224485 0.238623 15 1 0 0.845145 -1.287092 1.317144 16 1 0 1.288284 -2.120661 -0.187539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.334130 2.084595 0.000000 4 H 2.106408 2.428389 1.074267 0.000000 5 H 2.104502 3.047574 1.071102 1.813495 0.000000 6 C 1.460927 2.174220 2.430825 3.414416 2.706560 7 H 2.143796 3.057596 2.703274 3.768370 2.553551 8 H 2.151003 2.447836 3.353365 4.249164 3.732060 9 C 2.879259 3.584799 2.763458 3.492568 2.712172 10 H 3.584702 4.441142 3.297003 4.074626 2.881172 11 C 2.763623 3.297241 2.252017 2.601458 2.442304 12 H 3.492708 4.074832 2.601470 2.699027 2.532158 13 H 2.712432 2.881538 2.442393 2.532241 3.022159 14 C 2.595699 3.126454 3.152471 4.009450 3.352618 15 H 2.810708 2.961863 3.529390 4.205326 3.997469 16 H 3.482930 4.041385 4.083811 5.009858 4.118716 6 7 8 9 10 6 C 0.000000 7 H 1.080450 0.000000 8 H 1.080527 1.776310 0.000000 9 C 2.595726 2.810736 3.482957 0.000000 10 H 3.126392 2.961781 4.041343 1.075694 0.000000 11 C 3.152626 3.529570 4.083940 1.334129 2.084592 12 H 4.009583 4.205496 5.009973 2.106406 2.428381 13 H 3.352815 3.997680 4.118882 2.104505 3.047577 14 C 1.789810 2.312251 2.333171 1.460925 2.174216 15 H 2.312257 3.131874 2.557704 2.143780 3.057601 16 H 2.333160 2.557685 2.609787 2.151001 2.447859 11 12 13 14 15 11 C 0.000000 12 H 1.074267 0.000000 13 H 1.071104 1.813503 0.000000 14 C 2.430832 3.414420 2.706566 0.000000 15 H 2.703218 3.768319 2.553478 1.080449 0.000000 16 H 3.353359 4.249162 3.732037 1.080527 1.776311 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): 4.5763450 4.0116450 2.4575995 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 231.6468002933 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) = -231.640929555 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 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-14 2.31D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483609 0.003733790 0.001853475 2 1 -0.000578155 -0.000022687 -0.000119175 3 6 -0.033126423 -0.000103409 -0.006705262 4 1 -0.002268541 0.000075327 -0.000507290 5 1 0.000470866 -0.000166274 0.000741723 6 6 0.031417345 -0.003649310 0.006017020 7 1 0.000367319 -0.000079083 0.000466498 8 1 0.000839247 0.000223660 -0.000149360 9 6 -0.000466913 0.003732243 -0.001849167 10 1 0.000579936 -0.000024579 0.000120050 11 6 0.033116756 -0.000203843 0.006700655 12 1 0.002268688 0.000068625 0.000507742 13 1 -0.000473227 -0.000165664 -0.000742314 14 6 -0.031424555 -0.003565564 -0.006017195 15 1 -0.000367865 -0.000079093 -0.000466536 16 1 -0.000838087 0.000225861 0.000149135 ------------------------------------------------------------------- Cartesian Forces: Max 0.033126423 RMS 0.009582486 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 = 1.57136 # 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 -1.411550 0.031103 0.282124 2 1 0 -1.821773 0.011038 1.276311 3 6 0 -1.113847 1.197958 -0.280033 4 1 0 -1.354021 2.132545 0.191939 5 1 0 -0.771060 1.266651 -1.292152 6 6 0 -0.842407 -1.224346 -0.234193 7 1 0 -0.844681 -1.285314 -1.313784 8 1 0 -1.286632 -2.115745 0.186875 9 6 0 1.411583 0.027067 -0.282160 10 1 0 1.821623 0.005758 -1.276397 11 6 0 1.117365 1.194814 0.279977 12 1 0 1.360210 2.128671 -0.192074 13 1 0 0.774857 1.264557 1.292121 14 6 0 0.838853 -1.226697 0.234283 15 1 0 0.840958 -1.287544 1.313880 16 1 0 1.280545 -2.119403 -0.186682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075682 0.000000 3 C 1.328984 2.081380 0.000000 4 H 2.104163 2.428053 1.074195 0.000000 5 H 2.101226 3.045909 1.070797 1.814426 0.000000 6 C 1.471958 2.183335 2.437896 3.422288 2.707292 7 H 2.145045 3.056767 2.703282 3.769402 2.553119 8 H 2.152587 2.448765 3.350893 4.248827 3.727457 9 C 2.878978 3.589384 2.783664 3.508044 2.705657 10 H 3.589295 4.448671 3.321305 4.094381 2.883073 11 C 2.783818 3.321527 2.300419 2.644776 2.458231 12 H 3.508178 4.094574 2.644791 2.741265 2.548639 13 H 2.705897 2.883408 2.458313 2.548711 3.011367 14 C 2.578501 3.113959 3.155394 4.011858 3.337456 15 H 2.806625 2.962746 3.541121 4.215886 3.989225 16 H 3.477331 4.037760 4.092274 5.016309 4.110536 6 7 8 9 10 6 C 0.000000 7 H 1.081313 0.000000 8 H 1.081308 1.771133 0.000000 9 C 2.578527 2.806655 3.477355 0.000000 10 H 3.113904 2.962675 4.037721 1.075683 0.000000 11 C 3.155537 3.541290 4.092392 1.328983 2.081378 12 H 4.011984 4.216049 5.016417 2.104161 2.428048 13 H 3.337636 3.989421 4.110687 2.101228 3.045911 14 C 1.745311 2.287844 2.304418 1.471957 2.183331 15 H 2.287847 3.121859 2.546115 2.145031 3.056774 16 H 2.304411 2.546104 2.594216 2.152585 2.448786 11 12 13 14 15 11 C 0.000000 12 H 1.074195 0.000000 13 H 1.070799 1.814433 0.000000 14 C 2.437904 3.422293 2.707298 0.000000 15 H 2.703231 3.769356 2.553049 1.081313 0.000000 16 H 3.350886 4.248824 3.727434 1.081308 1.771134 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): 4.5720052 3.9985417 2.4509703 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 231.5830994543 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) = -231.646939240 A.U. after 11 cycles Convg = 0.1854D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.32D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-14 2.32D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 56.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619021 0.002306687 0.001911862 2 1 -0.000655314 -0.000170838 -0.000153527 3 6 -0.032151668 0.000303779 -0.006671844 4 1 -0.002893310 0.000037809 -0.000681422 5 1 0.000107327 -0.000040725 0.000640796 6 6 0.028306277 -0.002578098 0.005722644 7 1 0.000640275 -0.000017498 0.000473002 8 1 0.001005179 0.000173455 -0.000087509 9 6 -0.000607616 0.002305933 -0.001908062 10 1 0.000656447 -0.000172874 0.000154322 11 6 0.032144473 0.000206738 0.006668117 12 1 0.002893352 0.000029231 0.000681649 13 1 -0.000108937 -0.000040947 -0.000641278 14 6 -0.028310673 -0.002502268 -0.005723042 15 1 -0.000640567 -0.000016520 -0.000473040 16 1 -0.001004263 0.000176137 0.000087332 ------------------------------------------------------------------- Cartesian Forces: Max 0.032151668 RMS 0.008989343 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 = 1.88556 # 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 -1.411067 0.032517 0.283538 2 1 0 -1.828100 0.008875 1.274818 3 6 0 -1.138280 1.198191 -0.284937 4 1 0 -1.382914 2.132572 0.185141 5 1 0 -0.771023 1.266873 -1.288235 6 6 0 -0.821997 -1.225916 -0.229983 7 1 0 -0.838310 -1.285186 -1.310234 8 1 0 -1.277353 -2.114717 0.186353 9 6 0 1.411107 0.028480 -0.283571 10 1 0 1.827959 0.003575 -1.274898 11 6 0 1.141794 1.194973 0.284878 12 1 0 1.389102 2.128613 -0.185275 13 1 0 0.774808 1.264775 1.288201 14 6 0 0.818442 -1.228213 0.230072 15 1 0 0.834586 -1.287405 1.310330 16 1 0 1.271272 -2.118351 -0.186163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075691 0.000000 3 C 1.325282 2.079221 0.000000 4 H 2.102548 2.428102 1.074192 0.000000 5 H 2.098515 3.044539 1.070608 1.815126 0.000000 6 C 1.481337 2.191205 2.445271 3.430219 2.708597 7 H 2.145810 3.055614 2.703401 3.770121 2.553041 8 H 2.153587 2.449024 3.349151 4.248601 3.723699 9 C 2.878593 3.594639 2.804924 3.528944 2.702714 10 H 3.594558 4.457336 3.347492 4.119957 2.889776 11 C 2.805068 3.347698 2.350199 2.695030 2.477645 12 H 3.529072 4.120139 2.695047 2.796658 2.573958 13 H 2.702935 2.890086 2.477721 2.574020 3.004600 14 C 2.561837 3.102590 3.159340 4.017818 3.325223 15 H 2.799902 2.961672 3.551797 4.228427 3.981816 16 H 3.470129 4.033071 4.100627 5.025228 4.104300 6 7 8 9 10 6 C 0.000000 7 H 1.081999 0.000000 8 H 1.081966 1.766537 0.000000 9 C 2.561862 2.799935 3.470150 0.000000 10 H 3.102542 2.961612 4.033036 1.075692 0.000000 11 C 3.159472 3.551955 4.100735 1.325282 2.079220 12 H 4.017938 4.228584 5.025330 2.102547 2.428098 13 H 3.325389 3.981999 4.104437 2.098516 3.044540 14 C 1.703730 2.262877 2.275996 1.481337 2.191201 15 H 2.262877 3.109010 2.531414 2.145798 3.055621 16 H 2.275992 2.531410 2.575709 2.153584 2.449043 11 12 13 14 15 11 C 0.000000 12 H 1.074192 0.000000 13 H 1.070610 1.815132 0.000000 14 C 2.445280 3.430225 2.708603 0.000000 15 H 2.703355 3.770079 2.552975 1.081999 0.000000 16 H 3.349143 4.248598 3.723676 1.081967 1.766538 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): 4.5686513 3.9796598 2.4425663 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 231.4905782017 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) = -231.652517621 A.U. after 11 cycles Convg = 0.1612D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.24D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-14 2.63D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573589 0.001147607 0.001785090 2 1 -0.000688702 -0.000300122 -0.000184369 3 6 -0.030192764 0.000380730 -0.006264649 4 1 -0.003347471 -0.000047646 -0.000801506 5 1 -0.000249032 0.000091913 0.000519398 6 6 0.023412723 -0.001431624 0.004862353 7 1 0.000752787 0.000049643 0.000417336 8 1 0.001016599 0.000128277 -0.000054143 9 6 -0.000566334 0.001147021 -0.001781792 10 1 0.000689235 -0.000302215 0.000185078 11 6 0.030186890 0.000289922 0.006261663 12 1 0.003347227 -0.000057563 0.000801589 13 1 0.000248103 0.000090798 -0.000519808 14 6 -0.023414143 -0.001368845 -0.004862839 15 1 -0.000752780 0.000051100 -0.000417374 16 1 -0.001015927 0.000131004 0.000053973 ------------------------------------------------------------------- Cartesian Forces: Max 0.030192764 RMS 0.008020728 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19970 # 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 -1.410685 0.033182 0.284963 2 1 0 -1.835354 0.005323 1.272911 3 6 0 -1.163671 1.198441 -0.290006 4 1 0 -1.418974 2.131699 0.176718 5 1 0 -0.774537 1.268374 -1.284840 6 6 0 -0.803895 -1.226716 -0.226218 7 1 0 -0.830797 -1.284323 -1.306864 8 1 0 -1.267577 -2.113829 0.185878 9 6 0 1.410730 0.029145 -0.284994 10 1 0 1.835216 0.000002 -1.272984 11 6 0 1.167180 1.195148 0.289944 12 1 0 1.425159 2.127633 -0.176852 13 1 0 0.778315 1.266262 1.284803 14 6 0 0.800339 -1.228964 0.226307 15 1 0 0.827075 -1.286527 1.306959 16 1 0 1.261501 -2.117436 -0.185689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075714 0.000000 3 C 1.322662 2.077835 0.000000 4 H 2.101323 2.428268 1.074235 0.000000 5 H 2.096346 3.043472 1.070519 1.815705 0.000000 6 C 1.488907 2.197548 2.452528 3.437969 2.710538 7 H 2.146161 3.054106 2.703503 3.770435 2.553412 8 H 2.154055 2.448432 3.347894 4.248236 3.720940 9 C 2.878411 3.600652 2.827512 3.555438 2.703844 10 H 3.600579 4.467067 3.375771 4.151568 2.901674 11 C 2.827645 3.375961 2.401920 2.752843 2.501114 12 H 3.555560 4.151741 2.752861 2.866029 2.608567 13 H 2.704049 2.901959 2.501186 2.608623 3.002402 14 C 2.546582 3.092850 3.164840 4.027637 3.316699 15 H 2.791715 2.959486 3.562083 4.243400 3.976191 16 H 3.462261 4.027919 4.109427 5.037007 4.100889 6 7 8 9 10 6 C 0.000000 7 H 1.082515 0.000000 8 H 1.082494 1.762707 0.000000 9 C 2.546606 2.791748 3.462280 0.000000 10 H 3.092807 2.959436 4.027888 1.075715 0.000000 11 C 3.164961 3.562230 4.109525 1.322661 2.077833 12 H 4.027750 4.243549 5.037102 2.101322 2.428264 13 H 3.316852 3.976362 4.101014 2.096346 3.043473 14 C 1.666838 2.239259 2.249644 1.488907 2.197544 15 H 2.239257 3.095257 2.515714 2.146150 3.054114 16 H 2.249641 2.515715 2.556230 2.154053 2.448449 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 H 1.070521 1.815710 0.000000 14 C 2.452537 3.437976 2.710544 0.000000 15 H 2.703460 3.770396 2.553350 1.082515 0.000000 16 H 3.347885 4.248232 3.720917 1.082495 1.762707 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): 4.5669708 3.9527659 2.4318022 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 231.3485105802 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) = -231.657498693 A.U. after 11 cycles Convg = 0.1697D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.46D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-14 2.66D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250844 0.000344363 0.001522375 2 1 -0.000682978 -0.000390853 -0.000204303 3 6 -0.027707517 0.000220998 -0.005594027 4 1 -0.003578285 -0.000172698 -0.000855240 5 1 -0.000556157 0.000207518 0.000396214 6 6 0.017595119 -0.000399725 0.003609168 7 1 0.000709608 0.000116708 0.000315735 8 1 0.000877151 0.000097742 -0.000057231 9 6 -0.000246498 0.000343079 -0.001519582 10 1 0.000683023 -0.000392914 0.000204924 11 6 0.027702141 0.000137938 0.005591663 12 1 0.003577623 -0.000183277 0.000855243 13 1 0.000555801 0.000205604 -0.000396567 14 6 -0.017593902 -0.000352736 -0.003609649 15 1 -0.000709306 0.000118162 -0.000315776 16 1 -0.000876668 0.000100089 0.000057054 ------------------------------------------------------------------- Cartesian Forces: Max 0.027707517 RMS 0.006892738 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 = 2.51375 # 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 -1.410724 0.033254 0.286310 2 1 0 -1.843466 0.000462 1.270625 3 6 0 -1.190206 1.198525 -0.295135 4 1 0 -1.461895 2.129507 0.167007 5 1 0 -0.781916 1.271227 -1.282057 6 6 0 -0.789004 -1.226713 -0.223248 7 1 0 -0.823313 -1.282546 -1.304141 8 1 0 -1.258587 -2.112965 0.185056 9 6 0 1.410772 0.029215 -0.286338 10 1 0 1.843327 -0.004884 -1.270692 11 6 0 1.193709 1.195151 0.295072 12 1 0 1.468071 2.125315 -0.167141 13 1 0 0.785692 1.269091 1.282016 14 6 0 0.785450 -1.228922 0.223336 15 1 0 0.819596 -1.284735 1.304236 16 1 0 1.252516 -2.116549 -0.184870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320818 2.076947 0.000000 4 H 2.100269 2.428252 1.074300 0.000000 5 H 2.094695 3.042683 1.070514 1.816260 0.000000 6 C 1.494558 2.202159 2.459250 3.445185 2.713086 7 H 2.146140 3.052252 2.703408 3.770169 2.554205 8 H 2.153986 2.446858 3.346823 4.247379 3.719193 9 C 2.879025 3.607635 2.851745 3.587335 2.709600 10 H 3.607569 4.477808 3.406204 4.188926 2.918988 11 C 2.851868 3.406380 2.455892 2.818094 2.529074 12 H 3.587450 4.189088 2.818113 2.948962 2.652347 13 H 2.709791 2.919250 2.529142 2.652397 3.005307 14 C 2.533818 3.085352 3.172463 4.041384 3.312641 15 H 2.783451 2.957154 3.572656 4.260932 3.973247 16 H 3.454925 4.023096 4.119315 5.051815 4.101190 6 7 8 9 10 6 C 0.000000 7 H 1.082878 0.000000 8 H 1.082896 1.759764 0.000000 9 C 2.533841 2.783484 3.454942 0.000000 10 H 3.085315 2.957112 4.023068 1.075742 0.000000 11 C 3.172575 3.572793 4.119405 1.320818 2.076946 12 H 4.041488 4.261072 5.051903 2.100268 2.428248 13 H 3.312782 3.973407 4.101305 2.094696 3.042683 14 C 1.636565 2.219050 2.227349 1.494558 2.202156 15 H 2.219046 3.082659 2.501474 2.146131 3.052260 16 H 2.227348 2.501479 2.538207 2.153983 2.446875 11 12 13 14 15 11 C 0.000000 12 H 1.074300 0.000000 13 H 1.070516 1.816265 0.000000 14 C 2.459259 3.445192 2.713092 0.000000 15 H 2.703370 3.770134 2.554147 1.082878 0.000000 16 H 3.346813 4.247374 3.719171 1.082896 1.759764 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): 4.5675304 3.9157377 2.4180480 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 231.1300183240 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) = -231.661835676 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.50D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371828 -0.000124067 0.001184627 2 1 -0.000647738 -0.000434622 -0.000207136 3 6 -0.025006061 -0.000037255 -0.004771634 4 1 -0.003568269 -0.000314104 -0.000842863 5 1 -0.000791936 0.000287888 0.000282317 6 6 0.011894415 0.000392298 0.002248834 7 1 0.000566300 0.000177102 0.000196937 8 1 0.000644490 0.000081956 -0.000090336 9 6 0.000374342 -0.000126955 -0.001182328 10 1 0.000647441 -0.000436579 0.000207666 11 6 0.025000799 -0.000111961 0.004769782 12 1 0.003567142 -0.000324625 0.000842831 13 1 0.000792003 0.000285350 -0.000282619 14 6 -0.011891224 0.000423677 -0.002249250 15 1 -0.000565746 0.000178239 -0.000196979 16 1 -0.000644129 0.000083659 0.000090150 ------------------------------------------------------------------- Cartesian Forces: Max 0.025006061 RMS 0.005816503 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 2.82768 # 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 -1.411620 0.032891 0.287480 2 1 0 -1.852270 -0.005453 1.268107 3 6 0 -1.217745 1.198319 -0.300157 4 1 0 -1.510181 2.125725 0.156616 5 1 0 -0.793266 1.275300 -1.279965 6 6 0 -0.777878 -1.225952 -0.221320 7 1 0 -0.816824 -1.279730 -1.302403 8 1 0 -1.251477 -2.112027 0.183498 9 6 0 1.411671 0.028848 -0.287505 10 1 0 1.852126 -0.010826 -1.268167 11 6 0 1.221243 1.194864 0.300091 12 1 0 1.516342 2.121391 -0.156751 13 1 0 0.797044 1.273128 1.279922 14 6 0 0.774329 -1.228132 0.221408 15 1 0 0.813116 -1.281906 1.302497 16 1 0 1.245410 -2.115592 -0.183314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319518 2.076329 0.000000 4 H 2.099236 2.427830 1.074356 0.000000 5 H 2.093520 3.042120 1.070576 1.816853 0.000000 6 C 1.498397 2.205069 2.465115 3.451499 2.716106 7 H 2.145807 3.050156 2.702955 3.769165 2.555238 8 H 2.153400 2.444377 3.345662 4.245726 3.718288 9 C 2.881249 3.615856 2.877786 3.623721 2.720362 10 H 3.615798 4.489462 3.438487 4.230835 2.941490 11 C 2.877900 3.438648 2.511767 2.889249 2.561502 12 H 3.623829 4.230986 2.889267 3.042706 2.704028 13 H 2.720538 2.941730 2.561566 2.704075 3.013654 14 C 2.524464 3.080511 3.182461 4.058514 3.313404 15 H 2.776402 2.955470 3.583911 4.280502 3.973522 16 H 3.449266 4.019320 4.130714 5.069280 4.105727 6 7 8 9 10 6 C 0.000000 7 H 1.083120 0.000000 8 H 1.083191 1.757709 0.000000 9 C 2.524486 2.776434 3.449282 0.000000 10 H 3.080478 2.955434 4.019295 1.075766 0.000000 11 C 3.182563 3.584037 4.130795 1.319517 2.076328 12 H 4.058611 4.280632 5.069361 2.099235 2.427827 13 H 3.313534 3.973670 4.105832 2.093520 3.042120 14 C 1.614113 2.203731 2.210565 1.498397 2.205066 15 H 2.203727 3.072819 2.490744 2.145798 3.050164 16 H 2.210565 2.490750 2.523690 2.153397 2.444392 11 12 13 14 15 11 C 0.000000 12 H 1.074356 0.000000 13 H 1.070578 1.816857 0.000000 14 C 2.465123 3.451505 2.716113 0.000000 15 H 2.702920 3.769133 2.555184 1.083120 0.000000 16 H 3.345651 4.245719 3.718267 1.083191 1.757709 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): 4.5706346 3.8678528 2.4010148 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 230.8155121957 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) = -231.665582808 A.U. after 11 cycles Convg = 0.1819D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.29D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001191432 -0.000344453 0.000835777 2 1 -0.000596141 -0.000436141 -0.000191782 3 6 -0.022314016 -0.000278129 -0.003910260 4 1 -0.003348650 -0.000435782 -0.000774834 5 1 -0.000947463 0.000324528 0.000184996 6 6 0.007304254 0.000904690 0.001087067 7 1 0.000401870 0.000223577 0.000092447 8 1 0.000407651 0.000074486 -0.000136765 9 6 0.001192884 -0.000349529 -0.000833931 10 1 0.000595642 -0.000437948 0.000192222 11 6 0.022308834 -0.000344560 0.003908822 12 1 0.003347131 -0.000445622 0.000774791 13 1 0.000947789 0.000321581 -0.000185248 14 6 -0.007299855 0.000923455 -0.001087394 15 1 -0.000401134 0.000224317 -0.000092488 16 1 -0.000407364 0.000075530 0.000136580 ------------------------------------------------------------------- Cartesian Forces: Max 0.022314016 RMS 0.004936224 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.14161 # 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 -1.413760 0.032238 0.288399 2 1 0 -1.861536 -0.012055 1.265567 3 6 0 -1.245889 1.197791 -0.304880 4 1 0 -1.561357 2.120395 0.146302 5 1 0 -0.808295 1.280232 -1.278586 6 6 0 -0.770241 -1.224548 -0.220437 7 1 0 -0.811663 -1.275885 -1.301709 8 1 0 -1.246557 -2.110992 0.180960 9 6 0 1.413811 0.028187 -0.288423 10 1 0 1.861384 -0.017456 -1.265622 11 6 0 1.249379 1.194252 0.304813 12 1 0 1.567499 2.115911 -0.146438 13 1 0 0.812078 1.278013 1.278539 14 6 0 0.766698 -1.226708 0.220525 15 1 0 0.807968 -1.278052 1.301802 16 1 0 1.240493 -2.114545 -0.180778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318588 2.075826 0.000000 4 H 2.098184 2.426975 1.074376 0.000000 5 H 2.092730 3.041716 1.070695 1.817493 0.000000 6 C 1.500847 2.206643 2.470040 3.456733 2.719384 7 H 2.145262 3.048017 2.702090 3.767425 2.556223 8 H 2.152425 2.441333 3.344261 4.243222 3.717895 9 C 2.885810 3.625522 2.905555 3.663052 2.736018 10 H 3.625468 4.501898 3.472031 4.275406 2.968391 11 C 2.905659 3.472178 2.568677 2.963631 2.597800 12 H 3.663152 4.275545 2.963647 3.142525 2.761253 13 H 2.736181 2.968612 2.597861 2.761298 3.027292 14 C 2.518720 3.078167 3.194488 4.077800 3.318536 15 H 2.771267 2.954711 3.595769 4.300968 3.976873 16 H 3.445848 4.016835 4.143557 5.088425 4.114271 6 7 8 9 10 6 C 0.000000 7 H 1.083282 0.000000 8 H 1.083411 1.756372 0.000000 9 C 2.518740 2.771297 3.445862 0.000000 10 H 3.078138 2.954679 4.016813 1.075790 0.000000 11 C 3.194581 3.595884 4.143630 1.318588 2.075825 12 H 4.077888 4.301087 5.088498 2.098184 2.426972 13 H 3.318655 3.977010 4.114367 2.092730 3.041716 14 C 1.598948 2.193363 2.199254 1.500847 2.206640 15 H 2.193358 3.066184 2.484180 2.145255 3.048025 16 H 2.199255 2.484187 2.513222 2.152423 2.441347 11 12 13 14 15 11 C 0.000000 12 H 1.074376 0.000000 13 H 1.070697 1.817497 0.000000 14 C 2.470047 3.456739 2.719390 0.000000 15 H 2.702058 3.767396 2.556174 1.083282 0.000000 16 H 3.344250 4.243215 3.717875 1.083411 1.756372 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): 4.5762471 3.8106288 2.3810478 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 230.4075197598 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) = -231.668839685 A.U. after 10 cycles Convg = 0.9563D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.09D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002006310 -0.000430324 0.000528244 2 1 -0.000540076 -0.000411557 -0.000164320 3 6 -0.019780487 -0.000451494 -0.003107747 4 1 -0.002998357 -0.000506660 -0.000669775 5 1 -0.001026664 0.000322426 0.000109691 6 6 0.004259630 0.001190840 0.000281478 7 1 0.000276083 0.000252503 0.000019950 8 1 0.000235267 0.000068308 -0.000179674 9 6 0.002007122 -0.000437580 -0.000526786 10 1 0.000539480 -0.000413197 0.000164675 11 6 0.019775496 -0.000510186 0.003106637 12 1 0.002996615 -0.000515435 0.000669731 13 1 0.001027103 0.000319283 -0.000109897 14 6 -0.004254633 0.001201257 -0.000281720 15 1 -0.000275242 0.000252942 -0.000019986 16 1 -0.000235030 0.000068873 0.000179500 ------------------------------------------------------------------- Cartesian Forces: Max 0.019780487 RMS 0.004265986 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 3.45565 # 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 -1.417312 0.031383 0.289043 2 1 0 -1.871073 -0.019064 1.263177 3 6 0 -1.274269 1.196964 -0.309174 4 1 0 -1.613106 2.113827 0.136684 5 1 0 -0.826429 1.285594 -1.277844 6 6 0 -0.765147 -1.222616 -0.220410 7 1 0 -0.807505 -1.271114 -1.301894 8 1 0 -1.243305 -2.109911 0.177380 9 6 0 1.417363 0.027319 -0.289065 10 1 0 1.870910 -0.024493 -1.263227 11 6 0 1.277752 1.193341 0.309105 12 1 0 1.619224 2.109192 -0.136821 13 1 0 0.830220 1.283320 1.277795 14 6 0 0.761612 -1.224764 0.220497 15 1 0 0.803826 -1.273275 1.301986 16 1 0 1.237245 -2.113456 -0.177201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317917 2.075376 0.000000 4 H 2.097170 2.425852 1.074354 0.000000 5 H 2.092206 3.041414 1.070859 1.818164 0.000000 6 C 1.502456 2.207405 2.474157 3.460983 2.722690 7 H 2.144631 3.046045 2.700883 3.765146 2.556891 8 H 2.151252 2.438174 3.342621 4.240091 3.717649 9 C 2.893027 3.636677 2.934853 3.703852 2.756002 10 H 3.636628 4.514995 3.506327 4.320941 2.998696 11 C 2.934947 3.506462 2.625851 3.038764 2.637138 12 H 3.703944 4.321069 3.038778 3.243884 2.821607 13 H 2.756152 2.998900 2.637196 2.821652 3.045617 14 C 2.516011 3.077649 3.207824 4.097866 3.326981 15 H 2.767966 2.954595 3.607824 4.321105 3.982595 16 H 3.444472 4.015322 4.157404 5.108126 4.125980 6 7 8 9 10 6 C 0.000000 7 H 1.083399 0.000000 8 H 1.083589 1.755492 0.000000 9 C 2.516029 2.767994 3.444485 0.000000 10 H 3.077623 2.954567 4.015302 1.075816 0.000000 11 C 3.207907 3.607929 4.157469 1.317917 2.075375 12 H 4.097946 4.321213 5.108192 2.097170 2.425850 13 H 3.327090 3.982721 4.126068 2.092205 3.041414 14 C 1.589150 2.186767 2.192040 1.502456 2.207403 15 H 2.186763 3.062120 2.481017 2.144625 3.046053 16 H 2.192040 2.481024 2.505767 2.151250 2.438186 11 12 13 14 15 11 C 0.000000 12 H 1.074354 0.000000 13 H 1.070860 1.818167 0.000000 14 C 2.474163 3.460988 2.722695 0.000000 15 H 2.700854 3.765119 2.556846 1.083399 0.000000 16 H 3.342610 4.240082 3.717630 1.083589 1.755492 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): 4.5841521 3.7469156 2.3589209 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 229.9281999063 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) = -231.671694491 A.U. after 10 cycles Convg = 0.8830D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.92D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002637405 -0.000467827 0.000286773 2 1 -0.000484816 -0.000378386 -0.000133933 3 6 -0.017469932 -0.000564066 -0.002417056 4 1 -0.002605123 -0.000523040 -0.000550059 5 1 -0.001044810 0.000296179 0.000057522 6 6 0.002523779 0.001342979 -0.000206512 7 1 0.000204269 0.000266660 -0.000022920 8 1 0.000140444 0.000060759 -0.000211598 9 6 0.002637755 -0.000476737 -0.000285630 10 1 0.000484178 -0.000379858 0.000134210 11 6 0.017465220 -0.000615747 0.002416204 12 1 0.002603339 -0.000530633 0.000550016 13 1 0.001045268 0.000293012 -0.000057686 14 6 -0.002518539 0.001348695 0.000206337 15 1 -0.000203381 0.000266945 0.000022889 16 1 -0.000140246 0.000061065 0.000211442 ------------------------------------------------------------------- Cartesian Forces: Max 0.017469932 RMS 0.003741096 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 3.76983 # 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 -1.422211 0.030351 0.289427 2 1 0 -1.880736 -0.026376 1.261019 3 6 0 -1.302684 1.195875 -0.312983 4 1 0 -1.663988 2.106379 0.128120 5 1 0 -0.847072 1.291063 -1.277616 6 6 0 -0.761603 -1.220219 -0.221038 7 1 0 -0.803771 -1.265505 -1.302762 8 1 0 -1.240939 -2.108845 0.172766 9 6 0 1.422263 0.026271 -0.289446 10 1 0 1.880561 -0.031835 -1.261064 11 6 0 1.306159 1.192167 0.312913 12 1 0 1.670079 2.101596 -0.128258 13 1 0 0.850871 1.288726 1.277564 14 6 0 0.758077 -1.222359 0.221125 15 1 0 0.800110 -1.267661 1.302853 16 1 0 1.234882 -2.112385 -0.172591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317433 2.074976 0.000000 4 H 2.096274 2.424682 1.074305 0.000000 5 H 2.091842 3.041180 1.071055 1.818842 0.000000 6 C 1.503630 2.207762 2.477646 3.464457 2.725839 7 H 2.144010 3.044383 2.699438 3.762579 2.557059 8 H 2.150030 2.435223 3.340799 4.236635 3.717272 9 C 2.902782 3.649180 2.965444 3.745151 2.779579 10 H 3.649136 4.528607 3.541070 4.366419 3.031553 11 C 2.965530 3.541193 2.682875 3.113150 2.678799 12 H 3.745234 4.366537 3.113162 3.343914 2.883407 13 H 2.779717 3.031740 2.678855 2.883452 3.067892 14 C 2.515473 3.078163 3.221779 4.117711 3.337667 15 H 2.765968 2.954568 3.619624 4.340037 3.989875 16 H 3.444550 4.014193 4.171755 5.127558 4.139937 6 7 8 9 10 6 C 0.000000 7 H 1.083491 0.000000 8 H 1.083744 1.754856 0.000000 9 C 2.515489 2.765993 3.444561 0.000000 10 H 3.078138 2.954542 4.014175 1.075851 0.000000 11 C 3.221855 3.619718 4.171813 1.317433 2.074975 12 H 4.117783 4.340134 5.127616 2.096274 2.424681 13 H 3.337767 3.989990 4.140017 2.091842 3.041180 14 C 1.582700 2.182535 2.187294 1.503630 2.207760 15 H 2.182531 3.059684 2.480033 2.144004 3.044390 16 H 2.187295 2.480040 2.499795 2.150027 2.435234 11 12 13 14 15 11 C 0.000000 12 H 1.074305 0.000000 13 H 1.071057 1.818844 0.000000 14 C 2.477651 3.464462 2.725844 0.000000 15 H 2.699412 3.762555 2.557017 1.083491 0.000000 16 H 3.340787 4.236626 3.717254 1.083745 1.754856 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): 4.5941790 3.6794544 2.3354442 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 229.4048474991 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) = -231.674208299 A.U. after 10 cycles Convg = 0.8194D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.89D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003010057 -0.000494086 0.000110679 2 1 -0.000430050 -0.000346454 -0.000106595 3 6 -0.015390736 -0.000637039 -0.001846821 4 1 -0.002227918 -0.000503077 -0.000433926 5 1 -0.001021286 0.000260318 0.000024514 6 6 0.001610902 0.001426206 -0.000496413 7 1 0.000172482 0.000272220 -0.000047236 8 1 0.000099045 0.000053069 -0.000234096 9 6 0.003010021 -0.000503909 -0.000109784 10 1 0.000429397 -0.000347757 0.000106810 11 6 0.015386337 -0.000682449 0.001846171 12 1 0.002226211 -0.000509544 0.000433887 13 1 0.001021714 0.000257244 -0.000024643 14 6 -0.001605601 0.001429530 0.000496283 15 1 -0.000171582 0.000272461 0.000047211 16 1 -0.000098880 0.000053267 0.000233961 ------------------------------------------------------------------- Cartesian Forces: Max 0.015390736 RMS 0.003303098 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.08410 # 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 -1.428251 0.029136 0.289580 2 1 0 -1.890367 -0.034001 1.259119 3 6 0 -1.331039 1.194545 -0.316299 4 1 0 -1.713359 2.098314 0.120772 5 1 0 -0.869745 1.296462 -1.277781 6 6 0 -0.758907 -1.217377 -0.222212 7 1 0 -0.799958 -1.259068 -1.304202 8 1 0 -1.238874 -2.107822 0.167087 9 6 0 1.428301 0.025036 -0.289598 10 1 0 1.890176 -0.039489 -1.259160 11 6 0 1.334505 1.190754 0.316228 12 1 0 1.719421 2.093387 -0.120911 13 1 0 0.873553 1.294057 1.277726 14 6 0 0.755391 -1.219512 0.222298 15 1 0 0.796318 -1.261218 1.304293 16 1 0 1.232821 -2.111359 -0.166915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317087 2.074636 0.000000 4 H 2.095538 2.423620 1.074243 0.000000 5 H 2.091570 3.040997 1.071273 1.819506 0.000000 6 C 1.504575 2.207922 2.480636 3.467336 2.728717 7 H 2.143446 3.043090 2.697817 3.759902 2.556618 8 H 2.148827 2.432634 3.338830 4.233068 3.716591 9 C 2.914679 3.662726 2.997069 3.786411 2.806073 10 H 3.662685 4.542495 3.576039 4.411335 3.066313 11 C 2.997147 3.576153 2.739568 3.186118 2.722271 12 H 3.786486 4.411443 3.186126 3.441281 2.945712 13 H 2.806200 3.066486 2.722324 2.945758 3.093495 14 C 2.516334 3.079036 3.235885 4.136787 3.349840 15 H 2.764663 2.954044 3.630805 4.357253 3.998074 16 H 3.445490 4.012890 4.186250 5.146269 4.155484 6 7 8 9 10 6 C 0.000000 7 H 1.083571 0.000000 8 H 1.083889 1.754345 0.000000 9 C 2.516348 2.764685 3.445500 0.000000 10 H 3.079013 2.954018 4.012872 1.075892 0.000000 11 C 3.235952 3.630889 4.186303 1.317087 2.074636 12 H 4.136850 4.357339 5.146320 2.095538 2.423619 13 H 3.349931 3.998179 4.155556 2.091569 3.040997 14 C 1.578192 2.179651 2.183858 1.504575 2.207920 15 H 2.179647 3.058161 2.480319 2.143441 3.043097 16 H 2.183859 2.480325 2.494162 2.148825 2.432645 11 12 13 14 15 11 C 0.000000 12 H 1.074243 0.000000 13 H 1.071274 1.819508 0.000000 14 C 2.480641 3.467340 2.728721 0.000000 15 H 2.697793 3.759881 2.556580 1.083571 0.000000 16 H 3.338819 4.233058 3.716573 1.083889 1.754345 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): 4.6062457 3.6102917 2.3112728 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 228.8602839169 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) = -231.676424622 A.U. after 10 cycles Convg = 0.7654D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.90D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003138665 -0.000514901 -0.000012540 2 1 -0.000374097 -0.000318037 -0.000083761 3 6 -0.013531127 -0.000683407 -0.001384888 4 1 -0.001892459 -0.000466300 -0.000330952 5 1 -0.000973232 0.000223946 0.000004765 6 6 0.001133280 0.001465974 -0.000685916 7 1 0.000162573 0.000274200 -0.000061963 8 1 0.000083373 0.000046931 -0.000251512 9 6 0.003138307 -0.000524939 0.000013241 10 1 0.000373445 -0.000319169 0.000083927 11 6 0.013527041 -0.000723237 0.001384397 12 1 0.001890888 -0.000471774 0.000330918 13 1 0.000973613 0.000221032 -0.000004868 14 6 -0.001128032 0.001468130 0.000685814 15 1 -0.000161677 0.000274455 0.000061942 16 1 -0.000083231 0.000047096 0.000251398 ------------------------------------------------------------------- Cartesian Forces: Max 0.013531127 RMS 0.002921195 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.39839 # 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 -1.435164 0.027724 0.289533 2 1 0 -1.899750 -0.041973 1.257493 3 6 0 -1.359289 1.192988 -0.319133 4 1 0 -1.761028 2.089789 0.114702 5 1 0 -0.894118 1.301721 -1.278253 6 6 0 -0.756650 -1.214103 -0.223906 7 1 0 -0.795718 -1.251741 -1.306191 8 1 0 -1.236822 -2.106844 0.160236 9 6 0 1.435212 0.023603 -0.289549 10 1 0 1.899543 -0.047490 -1.257530 11 6 0 1.362747 1.189114 0.319061 12 1 0 1.767060 2.084724 -0.114843 13 1 0 0.897935 1.299244 1.278196 14 6 0 0.753146 -1.216234 0.223993 15 1 0 0.792103 -1.253884 1.306281 16 1 0 1.230771 -2.110376 -0.160066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316842 2.074362 0.000000 4 H 2.094961 2.422730 1.074178 0.000000 5 H 2.091352 3.040858 1.071502 1.820139 0.000000 6 C 1.505369 2.207965 2.483210 3.469745 2.731285 7 H 2.142955 3.042186 2.696033 3.757204 2.555510 8 H 2.147659 2.430460 3.336718 4.229490 3.715509 9 C 2.928210 3.676903 3.029451 3.827335 2.834943 10 H 3.676865 4.556314 3.611006 4.455420 3.102474 11 C 3.029522 3.611110 2.795851 3.257445 2.767224 12 H 3.827402 4.455518 3.257451 3.535551 3.008070 13 H 2.835060 3.102634 2.767275 3.008116 3.122001 14 C 2.518020 3.079751 3.249880 4.154853 3.363082 15 H 2.763515 2.952487 3.641105 4.372469 4.006779 16 H 3.446857 4.010975 4.200706 5.164082 4.172278 6 7 8 9 10 6 C 0.000000 7 H 1.083644 0.000000 8 H 1.084028 1.753904 0.000000 9 C 2.518032 2.763533 3.446865 0.000000 10 H 3.079728 2.952461 4.010958 1.075939 0.000000 11 C 3.249939 3.641179 4.200752 1.316842 2.074362 12 H 4.154908 4.372544 5.164127 2.094961 2.422730 13 H 3.363164 4.006874 4.172344 2.091351 3.040858 14 C 1.574834 2.177545 2.181106 1.505369 2.207963 15 H 2.177542 3.057154 2.481430 2.142951 3.042193 16 H 2.181106 2.481435 2.488297 2.147656 2.430469 11 12 13 14 15 11 C 0.000000 12 H 1.074178 0.000000 13 H 1.071503 1.820141 0.000000 14 C 2.483213 3.469748 2.731288 0.000000 15 H 2.696012 3.757185 2.555475 1.083644 0.000000 16 H 3.336706 4.229481 3.715492 1.084028 1.753905 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): 4.6202830 3.5408225 2.2868835 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 228.3105618011 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) = -231.678378337 A.U. after 10 cycles Convg = 0.7207D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.92D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.92D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003077885 -0.000526292 -0.000097514 2 1 -0.000316358 -0.000292171 -0.000064715 3 6 -0.011875255 -0.000708769 -0.001014506 4 1 -0.001603795 -0.000424551 -0.000243702 5 1 -0.000913200 0.000190998 -0.000006778 6 6 0.000870368 0.001468492 -0.000827035 7 1 0.000162570 0.000274809 -0.000071575 8 1 0.000076629 0.000042911 -0.000266666 9 6 0.003077278 -0.000536008 0.000098064 10 1 0.000315721 -0.000293128 0.000064843 11 6 0.011871478 -0.000743645 0.001014137 12 1 0.001602377 -0.000429176 0.000243674 13 1 0.000913532 0.000188278 0.000006695 14 6 -0.000865274 0.001470083 0.000826947 15 1 -0.000161684 0.000275102 0.000071557 16 1 -0.000076501 0.000043068 0.000266570 ------------------------------------------------------------------- Cartesian Forces: Max 0.011875255 RMS 0.002581583 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71270 # 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 -1.442681 0.026113 0.289310 2 1 0 -1.908619 -0.050308 1.256167 3 6 0 -1.387409 1.191216 -0.321505 4 1 0 -1.806999 2.080891 0.109941 5 1 0 -0.919995 1.306833 -1.278987 6 6 0 -0.754604 -1.210418 -0.226149 7 1 0 -0.790817 -1.243435 -1.308751 8 1 0 -1.234693 -2.105897 0.152057 9 6 0 1.442727 0.021969 -0.289325 10 1 0 1.908394 -0.055851 -1.256201 11 6 0 1.390858 1.187259 0.321431 12 1 0 1.812999 2.075693 -0.110082 13 1 0 0.923821 1.304278 1.278929 14 6 0 0.751113 -1.212546 0.226235 15 1 0 0.787228 -1.245569 1.308840 16 1 0 1.228645 -2.109424 -0.151890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316668 2.074148 0.000000 4 H 2.094519 2.422017 1.074114 0.000000 5 H 2.091172 3.040759 1.071735 1.820732 0.000000 6 C 1.506041 2.207910 2.485434 3.471773 2.733565 7 H 2.142540 3.041683 2.694087 3.754525 2.553711 8 H 2.146524 2.428720 3.334447 4.225932 3.713980 9 C 2.942858 3.691245 3.062327 3.867724 2.865792 10 H 3.691209 4.569640 3.645703 4.498461 3.139619 11 C 3.062390 3.645799 2.851693 3.327100 2.813482 12 H 3.867783 4.498551 3.327103 3.626682 3.070300 13 H 2.865900 3.139767 2.813531 3.070348 3.153189 14 C 2.520116 3.079891 3.263643 4.171832 3.377212 15 H 2.762085 2.949409 3.650342 4.385511 4.015746 16 H 3.448357 4.008118 4.215061 5.180968 4.190205 6 7 8 9 10 6 C 0.000000 7 H 1.083711 0.000000 8 H 1.084162 1.753519 0.000000 9 C 2.520126 2.762100 3.448363 0.000000 10 H 3.079869 2.949383 4.008101 1.075988 0.000000 11 C 3.263696 3.650407 4.215102 1.316668 2.074148 12 H 4.171881 4.385576 5.181007 2.094519 2.422017 13 H 3.377287 4.015833 4.190264 2.091171 3.040759 14 C 1.572209 2.175933 2.178762 1.506041 2.207908 15 H 2.175931 3.056471 2.483239 2.142537 3.041690 16 H 2.178762 2.483243 2.482022 2.146522 2.428729 11 12 13 14 15 11 C 0.000000 12 H 1.074114 0.000000 13 H 1.071736 1.820733 0.000000 14 C 2.485437 3.471775 2.733568 0.000000 15 H 2.694068 3.754508 2.553679 1.083711 0.000000 16 H 3.334437 4.225923 3.713963 1.084162 1.753519 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): 4.6361820 3.4719902 2.2626127 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 227.7661857317 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) = -231.680099469 A.U. after 10 cycles Convg = 0.6677D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.56D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.91D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002888132 -0.000524977 -0.000156798 2 1 -0.000257686 -0.000267543 -0.000048597 3 6 -0.010406471 -0.000716921 -0.000720114 4 1 -0.001358267 -0.000383152 -0.000171308 5 1 -0.000849225 0.000162352 -0.000013471 6 6 0.000715619 0.001437571 -0.000939814 7 1 0.000166223 0.000274234 -0.000077516 8 1 0.000071891 0.000040896 -0.000280101 9 6 0.002887354 -0.000534010 0.000157233 10 1 0.000257077 -0.000268323 0.000048699 11 6 0.010402995 -0.000747413 0.000719839 12 1 0.001357003 -0.000387060 0.000171290 13 1 0.000849510 0.000159834 0.000013403 14 6 -0.000710768 0.001438891 0.000939732 15 1 -0.000165354 0.000274571 0.000077501 16 1 -0.000071770 0.000041052 0.000280022 ------------------------------------------------------------------- Cartesian Forces: Max 0.010406471 RMS 0.002277795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02702 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450552 0.024308 0.288923 2 1 0 -1.916679 -0.058991 1.255179 3 6 0 -1.415384 1.189240 -0.323437 4 1 0 -1.851330 2.071673 0.106508 5 1 0 -0.947276 1.311806 -1.279976 6 6 0 -0.752634 -1.206356 -0.228984 7 1 0 -0.785087 -1.234066 -1.311918 8 1 0 -1.232492 -2.104969 0.142393 9 6 0 1.450594 0.020140 -0.288936 10 1 0 1.916434 -0.064558 -1.255209 11 6 0 1.418823 1.185201 0.323363 12 1 0 1.857299 2.066347 -0.106649 13 1 0 0.951111 1.309170 1.279915 14 6 0 0.749156 -1.208479 0.229070 15 1 0 0.781527 -1.236188 1.312006 16 1 0 1.226447 -2.108491 -0.142228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316544 2.073983 0.000000 4 H 2.094183 2.421455 1.074053 0.000000 5 H 2.091024 3.040697 1.071968 1.821277 0.000000 6 C 1.506602 2.207756 2.487376 3.473494 2.735618 7 H 2.142205 3.041593 2.691985 3.751895 2.551233 8 H 2.145423 2.427433 3.332005 4.222391 3.711985 9 C 2.958139 3.705278 3.095451 3.907412 2.898334 10 H 3.705245 4.582013 3.679840 4.540243 3.177393 11 C 3.095508 3.679928 2.907076 3.395108 2.860970 12 H 3.907464 4.540325 3.395109 3.714754 3.132358 13 H 2.898434 3.177530 2.861017 3.132406 3.186993 14 C 2.522313 3.079107 3.277126 4.187714 3.392188 15 H 2.760023 2.944375 3.658387 4.396261 4.024849 16 H 3.449789 4.004053 4.229319 5.196956 4.209272 6 7 8 9 10 6 C 0.000000 7 H 1.083774 0.000000 8 H 1.084292 1.753186 0.000000 9 C 2.522321 2.760035 3.449794 0.000000 10 H 3.079085 2.944348 4.004036 1.076041 0.000000 11 C 3.277172 3.658444 4.229354 1.316544 2.073983 12 H 4.187756 4.396317 5.196990 2.094183 2.421455 13 H 3.392255 4.024927 4.209326 2.091024 3.040697 14 C 1.570093 2.174672 2.176726 1.506602 2.207754 15 H 2.174670 3.056021 2.485769 2.142202 3.041599 16 H 2.176726 2.485772 2.475359 2.145422 2.427442 11 12 13 14 15 11 C 0.000000 12 H 1.074053 0.000000 13 H 1.071968 1.821278 0.000000 14 C 2.487378 3.473496 2.735621 0.000000 15 H 2.691967 3.751880 2.551204 1.083774 0.000000 16 H 3.331995 4.222382 3.711968 1.084292 1.753186 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): 4.6537966 3.4044516 2.2387028 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 227.2340642822 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) = -231.681614670 A.U. after 10 cycles Convg = 0.6464D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.90D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002621209 -0.000510369 -0.000199372 2 1 -0.000199917 -0.000243346 -0.000035106 3 6 -0.009107672 -0.000712130 -0.000488756 4 1 -0.001150066 -0.000344134 -0.000112038 5 1 -0.000785791 0.000137532 -0.000017126 6 6 0.000619213 0.001379503 -0.001028658 7 1 0.000170317 0.000271873 -0.000079862 8 1 0.000067382 0.000040701 -0.000290989 9 6 0.002620334 -0.000518508 0.000199720 10 1 0.000199348 -0.000243955 0.000035188 11 6 0.009104485 -0.000738752 0.000488553 12 1 0.001148948 -0.000347438 0.000112028 13 1 0.000786032 0.000135214 0.000017069 14 6 -0.000614671 0.001380703 0.001028575 15 1 -0.000169469 0.000272251 0.000079849 16 1 -0.000067263 0.000040856 0.000290924 ------------------------------------------------------------------- Cartesian Forces: Max 0.009107672 RMS 0.002006165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.34134 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458555 0.022322 0.288377 2 1 0 -1.923643 -0.067980 1.254567 3 6 0 -1.443197 1.187070 -0.324957 4 1 0 -1.894087 2.062170 0.104415 5 1 0 -0.975915 1.316648 -1.281231 6 6 0 -0.750650 -1.201952 -0.232450 7 1 0 -0.778414 -1.223578 -1.315713 8 1 0 -1.230250 -2.104041 0.131119 9 6 0 1.458594 0.018129 -0.288390 10 1 0 1.923377 -0.073569 -1.254594 11 6 0 1.446627 1.182949 0.324882 12 1 0 1.900024 2.056721 -0.104556 13 1 0 0.979759 1.313928 1.281168 14 6 0 0.747186 -1.204072 0.232535 15 1 0 0.774887 -1.225685 1.315801 16 1 0 1.224208 -2.107558 -0.130955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316454 2.073855 0.000000 4 H 2.093922 2.421005 1.073994 0.000000 5 H 2.090907 3.040667 1.072196 1.821773 0.000000 6 C 1.507063 2.207492 2.489097 3.474971 2.737523 7 H 2.141954 3.041922 2.689750 3.749351 2.548125 8 H 2.144359 2.426618 3.329379 4.218852 3.709519 9 C 2.973623 3.718555 3.128602 3.946247 2.932357 10 H 3.718524 4.592982 3.713119 4.580536 3.215479 11 C 3.128653 3.713200 2.961991 3.461503 2.909671 12 H 3.946292 4.580611 3.461502 3.799865 3.194260 13 H 2.932448 3.215606 2.909716 3.194308 3.223439 14 C 2.524372 3.077106 3.290309 4.202508 3.408019 15 H 2.757060 2.937021 3.665156 4.404642 4.034022 16 H 3.451007 3.998564 4.243496 5.212082 4.229523 6 7 8 9 10 6 C 0.000000 7 H 1.083835 0.000000 8 H 1.084418 1.752910 0.000000 9 C 2.524378 2.757070 3.451010 0.000000 10 H 3.077084 2.936993 3.998547 1.076096 0.000000 11 C 3.290349 3.665206 4.243527 1.316454 2.073855 12 H 4.202544 4.404689 5.212110 2.093922 2.421005 13 H 3.408079 4.034092 4.229570 2.090906 3.040667 14 C 1.568352 2.173686 2.174968 1.507063 2.207491 15 H 2.173684 3.055751 2.489087 2.141951 3.041929 16 H 2.174968 2.489089 2.468412 2.144357 2.426626 11 12 13 14 15 11 C 0.000000 12 H 1.073994 0.000000 13 H 1.072196 1.821774 0.000000 14 C 2.489099 3.474972 2.737525 0.000000 15 H 2.689735 3.749338 2.548098 1.083835 0.000000 16 H 3.329369 4.218844 3.709503 1.084418 1.752910 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): 4.6729704 3.3386732 2.2153348 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 226.7189711077 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) = -231.682947878 A.U. after 10 cycles Convg = 0.6126D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.86D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002317453 -0.000483525 -0.000230583 2 1 -0.000145288 -0.000219243 -0.000024410 3 6 -0.007961852 -0.000698779 -0.000310128 4 1 -0.000973672 -0.000308269 -0.000064424 5 1 -0.000724931 0.000115666 -0.000018484 6 6 0.000555794 0.001301902 -0.001091915 7 1 0.000172954 0.000267056 -0.000078311 8 1 0.000063186 0.000042202 -0.000298060 9 6 0.002316544 -0.000490678 0.000230866 10 1 0.000144768 -0.000219691 0.000024478 11 6 0.007958933 -0.000721991 0.000309979 12 1 0.000972686 -0.000311065 0.000064421 13 1 0.000725131 0.000113540 0.000018437 14 6 -0.000551604 0.001303055 0.001091827 15 1 -0.000172134 0.000267464 0.000078299 16 1 -0.000063063 0.000042354 0.000298006 ------------------------------------------------------------------- Cartesian Forces: Max 0.007961852 RMS 0.001764003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.65566 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466505 0.020177 0.287674 2 1 0 -1.929267 -0.077209 1.254357 3 6 0 -1.470833 1.184710 -0.326098 4 1 0 -1.935332 2.052410 0.103647 5 1 0 -1.005882 1.321349 -1.282774 6 6 0 -0.748590 -1.197245 -0.236562 7 1 0 -0.770739 -1.211956 -1.320129 8 1 0 -1.227995 -2.103090 0.118179 9 6 0 1.466539 0.015960 -0.287685 10 1 0 1.928979 -0.082815 -1.254382 11 6 0 1.474253 1.180509 0.326023 12 1 0 1.941237 2.046841 -0.103789 13 1 0 1.009734 1.318542 1.282708 14 6 0 0.745141 -1.199360 0.236648 15 1 0 0.767247 -1.214044 1.320216 16 1 0 1.221955 -2.106602 -0.118018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316386 2.073750 0.000000 4 H 2.093713 2.420629 1.073938 0.000000 5 H 2.090820 3.040664 1.072417 1.822221 0.000000 6 C 1.507429 2.207107 2.490655 3.476256 2.739356 7 H 2.141792 3.042666 2.687422 3.746932 2.544469 8 H 2.143334 2.426289 3.326557 4.215296 3.706587 9 C 2.988946 3.730693 3.161583 3.984093 2.967677 10 H 3.730664 4.602159 3.745271 4.619126 3.253597 11 C 3.161629 3.745345 3.016424 3.526320 2.959583 12 H 3.984132 4.619194 3.526317 3.882119 3.256048 13 H 2.967760 3.253714 2.959626 3.256096 3.262578 14 C 2.526114 3.073665 3.303183 4.216234 3.424719 15 H 2.753014 2.927101 3.670609 4.410634 4.043236 16 H 3.451896 3.991497 4.257598 5.226373 4.250972 6 7 8 9 10 6 C 0.000000 7 H 1.083893 0.000000 8 H 1.084540 1.752693 0.000000 9 C 2.526118 2.753021 3.451899 0.000000 10 H 3.073644 2.927073 3.991481 1.076155 0.000000 11 C 3.303217 3.670653 4.257624 1.316386 2.073750 12 H 4.216265 4.410675 5.226397 2.093713 2.420630 13 H 3.424773 4.043298 4.251014 2.090819 3.040664 14 C 1.566896 2.172925 2.173483 1.507429 2.207105 15 H 2.172924 3.055621 2.493247 2.141790 3.042672 16 H 2.173483 2.493249 2.461311 2.143333 2.426297 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072417 1.822222 0.000000 14 C 2.490656 3.476257 2.739358 0.000000 15 H 2.687408 3.746921 2.544444 1.083893 0.000000 16 H 3.326548 4.215288 3.706572 1.084540 1.752693 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): 4.6935629 3.2749753 2.1926419 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 226.2242759048 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) = -231.684120561 A.U. after 10 cycles Convg = 0.5592D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-10 5.33D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.77D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002006843 -0.000446053 -0.000252978 2 1 -0.000095957 -0.000195168 -0.000016836 3 6 -0.006952656 -0.000680532 -0.000176150 4 1 -0.000824362 -0.000275892 -0.000027456 5 1 -0.000667177 0.000095920 -0.000017741 6 6 0.000510575 0.001211874 -0.001126318 7 1 0.000172865 0.000259264 -0.000072686 8 1 0.000059751 0.000045227 -0.000300104 9 6 0.002005955 -0.000452216 0.000253214 10 1 0.000095490 -0.000195471 0.000016894 11 6 0.006949981 -0.000700746 0.000176042 12 1 0.000823494 -0.000278260 0.000027459 13 1 0.000667339 0.000093974 0.000017701 14 6 -0.000506755 0.001213011 0.001126225 15 1 -0.000172080 0.000259691 0.000072675 16 1 -0.000059620 0.000045378 0.000300059 ------------------------------------------------------------------- Cartesian Forces: Max 0.006952656 RMS 0.001548846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.96998 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474256 0.017902 0.286814 2 1 0 -1.933390 -0.086587 1.254554 3 6 0 -1.498277 1.182161 -0.326905 4 1 0 -1.975142 2.042410 0.104145 5 1 0 -1.037130 1.325879 -1.284621 6 6 0 -0.746414 -1.192269 -0.241304 7 1 0 -0.762067 -1.199237 -1.325117 8 1 0 -1.225737 -2.102083 0.103611 9 6 0 1.474285 0.013661 -0.286824 10 1 0 1.933079 -0.092206 -1.254576 11 6 0 1.501687 1.177880 0.326828 12 1 0 1.981014 2.036726 -0.104287 13 1 0 1.040990 1.322980 1.284553 14 6 0 0.742981 -1.194379 0.241390 15 1 0 0.758613 -1.201303 1.325202 16 1 0 1.219700 -2.105589 -0.103452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076217 0.000000 3 C 1.316330 2.073657 0.000000 4 H 2.093534 2.420291 1.073887 0.000000 5 H 2.090763 3.040683 1.072629 1.822623 0.000000 6 C 1.507706 2.206590 2.492096 3.477392 2.741185 7 H 2.141719 3.043795 2.685048 3.744678 2.540376 8 H 2.142350 2.426452 3.323534 4.211702 3.703200 9 C 3.003826 3.741409 3.194232 4.020848 3.004117 10 H 3.741382 4.609268 3.776081 4.655846 3.291506 11 C 3.194273 3.776149 3.070369 3.589615 3.010691 12 H 4.020883 4.655907 3.589611 3.961647 3.317783 13 H 3.004193 3.291613 3.010731 3.317829 3.304428 14 C 2.527415 3.068659 3.315740 4.228928 3.442267 15 H 2.747802 2.914526 3.674766 4.414303 4.052470 16 H 3.452379 3.982779 4.271607 5.239848 4.273571 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084656 1.752537 0.000000 9 C 2.527418 2.747807 3.452381 0.000000 10 H 3.068639 2.914499 3.982763 1.076218 0.000000 11 C 3.315771 3.674804 4.271630 1.316330 2.073657 12 H 4.228954 4.414337 5.239868 2.093534 2.420292 13 H 3.442315 4.052526 4.273609 2.090762 3.040683 14 C 1.565661 2.172357 2.172270 1.507706 2.206589 15 H 2.172356 3.055595 2.498266 2.141717 3.043801 16 H 2.172270 2.498267 2.454190 2.142349 2.426460 11 12 13 14 15 11 C 0.000000 12 H 1.073887 0.000000 13 H 1.072629 1.822624 0.000000 14 C 2.492097 3.477393 2.741186 0.000000 15 H 2.685036 3.744668 2.540353 1.083948 0.000000 16 H 3.323526 4.211695 3.703185 1.084656 1.752537 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): 4.7154675 3.2135423 2.1707097 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 225.7521240061 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) = -231.685151742 A.U. after 10 cycles Convg = 0.4781D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.91D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-15 1.71D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001710592 -0.000399641 -0.000267443 2 1 -0.000053659 -0.000171197 -0.000012561 3 6 -0.006064589 -0.000659927 -0.000080346 4 1 -0.000698107 -0.000247101 -0.000000372 5 1 -0.000612268 0.000077663 -0.000014988 6 6 0.000473957 0.001115133 -0.001129054 7 1 0.000169206 0.000248160 -0.000063205 8 1 0.000057354 0.000049446 -0.000296166 9 6 0.001709768 -0.000404872 0.000267644 10 1 0.000053250 -0.000171377 0.000012609 11 6 0.006062128 -0.000677511 0.000080270 12 1 0.000697342 -0.000249107 0.000000380 13 1 0.000612391 0.000075888 0.000014955 14 6 -0.000470507 0.001116255 0.001128956 15 1 -0.000168463 0.000248591 0.000063195 16 1 -0.000057212 0.000049597 0.000296128 ------------------------------------------------------------------- Cartesian Forces: Max 0.006064589 RMS 0.001358124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.28431 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481713 0.015536 0.285802 2 1 0 -1.935952 -0.096003 1.255137 3 6 0 -1.525520 1.179414 -0.327434 4 1 0 -2.013620 2.032182 0.105786 5 1 0 -1.069583 1.330181 -1.286784 6 6 0 -0.744104 -1.187057 -0.246616 7 1 0 -0.752478 -1.185514 -1.330582 8 1 0 -1.223469 -2.100980 0.087560 9 6 0 1.481736 0.011272 -0.285811 10 1 0 1.935619 -0.101630 -1.255156 11 6 0 1.528920 1.175054 0.327358 12 1 0 2.019460 2.026387 -0.105927 13 1 0 1.073450 1.327188 1.286714 14 6 0 0.740687 -1.189162 0.246701 15 1 0 0.749065 -1.187556 1.330666 16 1 0 1.217435 -2.104479 -0.087402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076283 0.000000 3 C 1.316279 2.073566 0.000000 4 H 2.093369 2.419961 1.073840 0.000000 5 H 2.090734 3.040717 1.072829 1.822981 0.000000 6 C 1.507901 2.205939 2.493458 3.478413 2.743059 7 H 2.141728 3.045257 2.682683 3.742619 2.535980 8 H 2.141408 2.427097 3.320308 4.208052 3.699374 9 C 3.018077 3.750550 3.226434 4.056469 3.041496 10 H 3.750524 4.614181 3.805420 4.690608 3.329012 11 C 3.226471 3.805483 3.123839 3.651486 3.062961 12 H 4.056499 4.690664 3.651481 4.038637 3.379543 13 H 3.041565 3.329110 3.062998 3.379587 3.348954 14 C 2.528218 3.062080 3.327984 4.240650 3.460598 15 H 2.741449 2.899398 3.677714 4.415821 4.061714 16 H 3.452411 3.972435 4.285484 5.252523 4.297191 6 7 8 9 10 6 C 0.000000 7 H 1.083999 0.000000 8 H 1.084767 1.752437 0.000000 9 C 2.528220 2.741452 3.452412 0.000000 10 H 3.062061 2.899372 3.972420 1.076284 0.000000 11 C 3.328010 3.677747 4.285504 1.316279 2.073566 12 H 4.240673 4.415850 5.252541 2.093369 2.419962 13 H 3.460641 4.061764 4.297225 2.090734 3.040717 14 C 1.564599 2.171952 2.171323 1.507901 2.205938 15 H 2.171952 3.055631 2.504106 2.141727 3.045262 16 H 2.171323 2.504106 2.447169 2.141407 2.427105 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072829 1.822982 0.000000 14 C 2.493458 3.478414 2.743060 0.000000 15 H 2.682672 3.742610 2.535960 1.083999 0.000000 16 H 3.320299 4.208045 3.699361 1.084767 1.752438 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): 4.7386214 3.1544220 2.1495702 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 225.3033554659 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) = -231.686057879 A.U. after 9 cycles Convg = 0.8047D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-15 1.64D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001442338 -0.000345964 -0.000274156 2 1 -0.000019508 -0.000147470 -0.000011400 3 6 -0.005282974 -0.000638392 -0.000017250 4 1 -0.000591405 -0.000221768 0.000017619 5 1 -0.000559608 0.000060506 -0.000010510 6 6 0.000439485 0.001015869 -0.001098891 7 1 0.000161527 0.000233610 -0.000050595 8 1 0.000055943 0.000054312 -0.000285670 9 6 0.001441612 -0.000350359 0.000274328 10 1 0.000019159 -0.000147550 0.000011439 11 6 0.005280698 -0.000653671 0.000017197 12 1 0.000590729 -0.000223471 -0.000017608 13 1 0.000559694 0.000058892 0.000010483 14 6 -0.000436392 0.001016961 0.001098790 15 1 -0.000160836 0.000234030 0.000050586 16 1 -0.000055787 0.000054464 0.000285637 ------------------------------------------------------------------- Cartesian Forces: Max 0.005282974 RMS 0.001189062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59862 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488830 0.013124 0.284650 2 1 0 -1.937005 -0.105330 1.256063 3 6 0 -1.552572 1.176458 -0.327763 4 1 0 -2.050911 2.021730 0.108376 5 1 0 -1.103135 1.334176 -1.289268 6 6 0 -0.741662 -1.181638 -0.252395 7 1 0 -0.742131 -1.170941 -1.336388 8 1 0 -1.221166 -2.099733 0.070283 9 6 0 1.488848 0.008839 -0.284658 10 1 0 1.936649 -0.110962 -1.256078 11 6 0 1.555961 1.172019 0.327686 12 1 0 2.056719 2.015827 -0.108517 13 1 0 1.107009 1.331086 1.289196 14 6 0 0.738261 -1.183736 0.252480 15 1 0 0.738761 -1.172955 1.336472 16 1 0 1.215135 -2.103225 -0.070127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.316229 2.073468 0.000000 4 H 2.093204 2.419616 1.073799 0.000000 5 H 2.090732 3.040761 1.073015 1.823299 0.000000 6 C 1.508023 2.205160 2.494768 3.479346 2.745011 7 H 2.141806 3.046974 2.680377 3.740774 2.531433 8 H 2.140505 2.428197 3.316881 4.204329 3.695137 9 C 3.031617 3.758102 3.258133 4.090978 3.079633 10 H 3.758078 4.616934 3.833260 4.723425 3.365979 11 C 3.258166 3.833317 3.176886 3.712092 3.116348 12 H 4.091005 4.723475 3.712087 4.113356 3.441439 13 H 3.079695 3.366068 3.116382 3.441480 3.396060 14 C 2.528526 3.054045 3.339927 4.251500 3.479599 15 H 2.734095 2.882016 3.679623 4.415484 4.070970 16 H 3.451989 3.960600 4.299174 5.264425 4.321621 6 7 8 9 10 6 C 0.000000 7 H 1.084046 0.000000 8 H 1.084871 1.752385 0.000000 9 C 2.528528 2.734097 3.451990 0.000000 10 H 3.054027 2.881991 3.960586 1.076352 0.000000 11 C 3.339950 3.679651 4.299192 1.316229 2.073469 12 H 4.251520 4.415509 5.264441 2.093205 2.419616 13 H 3.479637 4.071014 4.321651 2.090731 3.040761 14 C 1.563674 2.171688 2.170622 1.508022 2.205158 15 H 2.171688 3.055688 2.510670 2.141805 3.046979 16 H 2.170622 2.510670 2.440346 2.140504 2.428205 11 12 13 14 15 11 C 0.000000 12 H 1.073799 0.000000 13 H 1.073015 1.823299 0.000000 14 C 2.494769 3.479346 2.745011 0.000000 15 H 2.680367 3.740767 2.531415 1.084046 0.000000 16 H 3.316873 4.204323 3.695125 1.084871 1.752386 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): 4.7630094 3.0975273 2.1291976 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8773904806 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) = -231.686852830 A.U. after 9 cycles Convg = 0.6174D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-15 1.56D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001209099 -0.000286636 -0.000273186 2 1 0.000006183 -0.000124139 -0.000012727 3 6 -0.004593915 -0.000616574 0.000018065 4 1 -0.000501083 -0.000199517 0.000027549 5 1 -0.000508665 0.000044236 -0.000004905 6 6 0.000402941 0.000916971 -0.001036927 7 1 0.000149818 0.000215721 -0.000036067 8 1 0.000055158 0.000059065 -0.000268522 9 6 0.001208498 -0.000290310 0.000273334 10 1 -0.000006473 -0.000124144 0.000012758 11 6 0.004591799 -0.000629829 -0.000018100 12 1 0.000500482 -0.000200962 -0.000027536 13 1 0.000508716 0.000042775 0.000004885 14 6 -0.000400186 0.000918010 0.001036827 15 1 -0.000149184 0.000216116 0.000036059 16 1 -0.000054989 0.000059218 0.000268493 ------------------------------------------------------------------- Cartesian Forces: Max 0.004593915 RMS 0.001038773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.91296 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495612 0.010720 0.283380 2 1 0 -1.936690 -0.114422 1.257277 3 6 0 -1.579468 1.173270 -0.327985 4 1 0 -2.087205 2.011050 0.111663 5 1 0 -1.137677 1.337759 -1.292087 6 6 0 -0.739112 -1.176033 -0.258502 7 1 0 -0.731252 -1.155715 -1.342370 8 1 0 -1.218794 -2.098293 0.052135 9 6 0 1.495625 0.006415 -0.283387 10 1 0 1.936313 -0.120054 -1.257290 11 6 0 1.582846 1.168754 0.327908 12 1 0 2.092981 2.005043 -0.111803 13 1 0 1.141557 1.334570 1.292013 14 6 0 0.735728 -1.178125 0.258585 15 1 0 0.727926 -1.157700 1.342452 16 1 0 1.212767 -2.101778 -0.051980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316177 2.073358 0.000000 4 H 2.093034 2.419239 1.073761 0.000000 5 H 2.090753 3.040807 1.073186 1.823579 0.000000 6 C 1.508082 2.204268 2.496047 3.480212 2.747054 7 H 2.141934 3.048859 2.678175 3.739148 2.526880 8 H 2.139635 2.429710 3.313261 4.200522 3.690524 9 C 3.044461 3.764178 3.289337 4.124475 3.118370 10 H 3.764156 4.617708 3.859664 4.754401 3.402329 11 C 3.289366 3.859715 3.229620 3.771670 3.170835 12 H 4.124499 4.754446 3.771666 4.186159 3.503639 13 H 3.118426 3.402410 3.170866 3.503677 3.445648 14 C 2.528408 3.044778 3.351605 4.261617 3.499129 15 H 2.725979 2.862842 3.680741 4.413704 4.080268 16 H 3.451150 3.947509 4.312621 5.275600 4.346593 6 7 8 9 10 6 C 0.000000 7 H 1.084087 0.000000 8 H 1.084967 1.752368 0.000000 9 C 2.528409 2.725980 3.451150 0.000000 10 H 3.044761 2.862819 3.947496 1.076423 0.000000 11 C 3.351625 3.680765 4.312636 1.316177 2.073358 12 H 4.261633 4.413726 5.275613 2.093034 2.419240 13 H 3.499163 4.080307 4.346620 2.090753 3.040807 14 C 1.562862 2.171541 2.170136 1.508082 2.204267 15 H 2.171541 3.055728 2.517807 2.141933 3.048863 16 H 2.170136 2.517807 2.433792 2.139635 2.429717 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073186 1.823579 0.000000 14 C 2.496047 3.480212 2.747054 0.000000 15 H 2.678167 3.739141 2.526865 1.084087 0.000000 16 H 3.313254 4.200516 3.690512 1.084967 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7886661 3.0426418 2.1095075 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4721848411 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) = -231.687548155 A.U. after 9 cycles Convg = 0.5268D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001012121 -0.000223213 -0.000264785 2 1 0.000023827 -0.000101345 -0.000015640 3 6 -0.003984266 -0.000594692 0.000030331 4 1 -0.000424370 -0.000179799 0.000030695 5 1 -0.000459032 0.000028761 0.000001055 6 6 0.000362158 0.000820249 -0.000946733 7 1 0.000134492 0.000194920 -0.000021119 8 1 0.000054411 0.000062901 -0.000245221 9 6 0.001011664 -0.000226283 0.000264909 10 1 -0.000024059 -0.000101298 0.000015663 11 6 0.003982287 -0.000606164 -0.000030351 12 1 0.000423833 -0.000181024 -0.000030681 13 1 0.000459047 0.000027448 -0.000001067 14 6 -0.000359718 0.000821207 0.000946637 15 1 -0.000133922 0.000195278 0.000021112 16 1 -0.000054230 0.000063054 0.000245197 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984266 RMS 0.000904437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.22731 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502097 0.008388 0.282024 2 1 0 -1.935205 -0.123109 1.258735 3 6 0 -1.606265 1.169822 -0.328218 4 1 0 -2.122715 2.000141 0.115337 5 1 0 -1.173103 1.340795 -1.295276 6 6 0 -0.736497 -1.170265 -0.264765 7 1 0 -0.720123 -1.140078 -1.348343 8 1 0 -1.216320 -2.096613 0.033551 9 6 0 1.502104 0.004063 -0.282030 10 1 0 1.934806 -0.128738 -1.258744 11 6 0 1.609631 1.165229 0.328141 12 1 0 2.128459 1.994031 -0.115476 13 1 0 1.176987 1.337505 1.295199 14 6 0 0.733130 -1.172349 0.264848 15 1 0 0.716843 -1.142033 1.348424 16 1 0 1.210298 -2.100091 -0.033398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.316122 2.073232 0.000000 4 H 2.092853 2.418824 1.073728 0.000000 5 H 2.090795 3.040853 1.073341 1.823823 0.000000 6 C 1.508092 2.203290 2.497305 3.481027 2.749182 7 H 2.142091 3.050821 2.676106 3.737727 2.522447 8 H 2.138793 2.431581 3.309461 4.196622 3.685570 9 C 3.056697 3.768981 3.320103 4.157107 3.157571 10 H 3.768962 4.616786 3.884755 4.783692 3.438018 11 C 3.320129 3.884801 3.282197 3.830506 3.226440 12 H 4.157129 4.783733 3.830501 4.257440 3.566364 13 H 3.157621 3.438090 3.226468 3.566399 3.497642 14 C 2.527978 3.034588 3.363074 4.271171 3.519035 15 H 2.717420 2.842465 3.681390 4.410992 4.089680 16 H 3.449965 3.933478 4.325769 5.286114 4.371800 6 7 8 9 10 6 C 0.000000 7 H 1.084122 0.000000 8 H 1.085055 1.752371 0.000000 9 C 2.527979 2.717420 3.449965 0.000000 10 H 3.034573 2.842443 3.933466 1.076493 0.000000 11 C 3.363091 3.681412 4.325782 1.316122 2.073232 12 H 4.271185 4.411011 5.286125 2.092853 2.418824 13 H 3.519065 4.089714 4.371824 2.090794 3.040853 14 C 1.562145 2.171491 2.169820 1.508092 2.203289 15 H 2.171491 3.055721 2.525318 2.142090 3.050824 16 H 2.169819 2.525318 2.427544 2.138792 2.431587 11 12 13 14 15 11 C 0.000000 12 H 1.073728 0.000000 13 H 1.073342 1.823823 0.000000 14 C 2.497305 3.481028 2.749182 0.000000 15 H 2.676099 3.737721 2.522434 1.084122 0.000000 16 H 3.309455 4.196616 3.685559 1.085055 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8156635 2.9894704 2.0903765 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0846336933 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) = -231.688153286 A.U. after 9 cycles Convg = 0.5086D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-15 1.48D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000848349 -0.000157230 -0.000249545 2 1 0.000034587 -0.000079212 -0.000019109 3 6 -0.003442160 -0.000572801 0.000024200 4 1 -0.000358774 -0.000161935 0.000028588 5 1 -0.000410688 0.000014034 0.000006545 6 6 0.000316649 0.000726824 -0.000834315 7 1 0.000116385 0.000171918 -0.000007310 8 1 0.000053047 0.000065042 -0.000216855 9 6 0.000848050 -0.000159802 0.000249647 10 1 -0.000034763 -0.000079133 0.000019124 11 6 0.003440300 -0.000582694 -0.000024209 12 1 0.000358294 -0.000162972 -0.000028575 13 1 0.000410670 0.000012864 -0.000006551 14 6 -0.000314503 0.000727676 0.000834227 15 1 -0.000115885 0.000172230 0.000007304 16 1 -0.000052861 0.000065192 0.000216834 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442160 RMS 0.000783622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.54166 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508337 0.006199 0.280626 2 1 0 -1.932743 -0.131190 1.260417 3 6 0 -1.633036 1.166078 -0.328600 4 1 0 -2.157658 1.989003 0.119051 5 1 0 -1.209345 1.343111 -1.298913 6 6 0 -0.733874 -1.164352 -0.270998 7 1 0 -0.709067 -1.124293 -1.354124 8 1 0 -1.213723 -2.094651 0.015022 9 6 0 1.508339 0.001855 -0.280631 10 1 0 1.932326 -0.136813 -1.260424 11 6 0 1.636390 1.161407 0.328522 12 1 0 2.163368 1.982792 -0.119190 13 1 0 1.213231 1.339717 1.298834 14 6 0 0.730525 -1.166429 0.271080 15 1 0 0.705833 -1.126218 1.354204 16 1 0 1.207706 -2.098121 -0.014870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073090 0.000000 4 H 2.092663 2.418372 1.073697 0.000000 5 H 2.090855 3.040894 1.073481 1.824033 0.000000 6 C 1.508068 2.202258 2.498542 3.481802 2.751373 7 H 2.142254 3.052779 2.674176 3.736479 2.518216 8 H 2.137969 2.433758 3.305488 4.192621 3.680306 9 C 3.068446 3.772741 3.350516 4.189038 3.197135 10 H 3.772724 4.614480 3.908661 4.811446 3.473003 11 C 3.350539 3.908701 3.334813 3.888906 3.283256 12 H 4.189057 4.811483 3.888902 4.327593 3.629894 13 H 3.197179 3.473068 3.283280 3.629925 3.552066 14 C 2.527380 3.023823 3.374408 4.280358 3.539176 15 H 2.708780 2.821518 3.681951 4.407923 4.099332 16 H 3.448532 3.918877 4.338576 5.296055 4.396929 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085135 1.752379 0.000000 9 C 2.527380 2.708780 3.448532 0.000000 10 H 3.023809 2.821498 3.918866 1.076563 0.000000 11 C 3.374423 3.681969 4.338588 1.316064 2.073091 12 H 4.280371 4.407939 5.296065 2.092663 2.418372 13 H 3.539202 4.099362 4.396950 2.090854 3.040894 14 C 1.561511 2.171518 2.169622 1.508068 2.202257 15 H 2.171518 3.055649 2.532976 2.142253 3.052782 16 H 2.169622 2.532975 2.421616 2.137969 2.433763 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073481 1.824033 0.000000 14 C 2.498542 3.481802 2.751373 0.000000 15 H 2.674170 3.736475 2.518205 1.084151 0.000000 16 H 3.305482 4.192616 3.680296 1.085136 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8440994 2.9376809 2.0716616 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7110070271 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) = -231.688676233 A.U. after 9 cycles Convg = 0.5271D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711830 -0.000090019 -0.000228528 2 1 0.000040177 -0.000057816 -0.000022311 3 6 -0.002957319 -0.000551123 0.000004371 4 1 -0.000302172 -0.000145257 0.000022889 5 1 -0.000364001 -0.000000011 0.000011002 6 6 0.000267416 0.000637309 -0.000707456 7 1 0.000096642 0.000147650 0.000004040 8 1 0.000050497 0.000064931 -0.000185009 9 6 0.000711697 -0.000092179 0.000228608 10 1 -0.000040298 -0.000057719 0.000022318 11 6 0.002955565 -0.000559609 -0.000004370 12 1 0.000301744 -0.000146130 -0.000022876 13 1 0.000363950 -0.000001046 -0.000011002 14 6 -0.000265543 0.000638035 0.000707377 15 1 -0.000096214 0.000147909 -0.000004044 16 1 -0.000050311 0.000065074 0.000184992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957319 RMS 0.000674456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85599 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514375 0.004241 0.279243 2 1 0 -1.929432 -0.138410 1.262356 3 6 0 -1.659857 1.161992 -0.329295 4 1 0 -2.192207 1.977658 0.122434 5 1 0 -1.246387 1.344479 -1.303139 6 6 0 -0.731315 -1.158317 -0.277002 7 1 0 -0.698431 -1.108644 -1.359538 8 1 0 -1.211007 -2.092374 -0.002931 9 6 0 1.514373 -0.000121 -0.279247 10 1 0 1.928998 -0.144025 -1.262360 11 6 0 1.663198 1.157244 0.329217 12 1 0 2.197883 1.971347 -0.122572 13 1 0 1.250273 1.340979 1.303058 14 6 0 0.727983 -1.160388 0.277084 15 1 0 0.695242 -1.110540 1.359616 16 1 0 1.204996 -2.095836 0.003082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076630 0.000000 3 C 1.316006 2.072937 0.000000 4 H 2.092467 2.417894 1.073669 0.000000 5 H 2.090930 3.040933 1.073607 1.824211 0.000000 6 C 1.508023 2.201210 2.499752 3.482541 2.753588 7 H 2.142401 3.054677 2.672364 3.735353 2.514210 8 H 2.137158 2.436199 3.301344 4.188511 3.674744 9 C 3.079812 3.775640 3.380643 4.220389 3.236989 10 H 3.775625 4.611042 3.931434 4.837719 3.507190 11 C 3.380663 3.931470 3.387677 3.947148 3.341456 12 H 4.220406 4.837750 3.947145 4.396926 3.694550 13 H 3.237028 3.507246 3.341478 3.694577 3.609098 14 C 2.526764 3.012815 3.385694 4.289377 3.559438 15 H 2.700436 2.800610 3.682841 4.405105 4.109417 16 H 3.446965 3.904091 4.351011 5.305523 4.421680 6 7 8 9 10 6 C 0.000000 7 H 1.084173 0.000000 8 H 1.085210 1.752381 0.000000 9 C 2.526764 2.700436 3.446965 0.000000 10 H 3.012803 2.800593 3.904082 1.076630 0.000000 11 C 3.385707 3.682857 4.351021 1.316006 2.072937 12 H 4.289388 4.405118 5.305532 2.092467 2.417895 13 H 3.559461 4.109443 4.421698 2.090930 3.040933 14 C 1.560950 2.171605 2.169490 1.508023 2.201209 15 H 2.171605 3.055508 2.540535 2.142400 3.054679 16 H 2.169490 2.540534 2.416013 2.137158 2.436204 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073607 1.824212 0.000000 14 C 2.499752 3.482541 2.753588 0.000000 15 H 2.672359 3.735350 2.514201 1.084173 0.000000 16 H 3.301339 4.188507 3.674736 1.085210 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8740712 2.8869744 2.0532340 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3476990997 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) = -231.689124116 A.U. after 9 cycles Convg = 0.6700D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595529 -0.000022714 -0.000203272 2 1 0.000042580 -0.000037166 -0.000024881 3 6 -0.002521570 -0.000530156 -0.000024437 4 1 -0.000252901 -0.000129139 0.000015275 5 1 -0.000319669 -0.000013472 0.000014299 6 6 0.000216530 0.000552052 -0.000574815 7 1 0.000076566 0.000123133 0.000012007 8 1 0.000046383 0.000062282 -0.000151563 9 6 0.000595565 -0.000024525 0.000203331 10 1 -0.000042648 -0.000037060 0.000024882 11 6 0.002519910 -0.000537378 0.000024447 12 1 0.000252521 -0.000129870 -0.000015264 13 1 0.000319586 -0.000014379 -0.000014293 14 6 -0.000214912 0.000552640 0.000574747 15 1 -0.000076209 0.000123338 -0.000012010 16 1 -0.000046204 0.000062414 0.000151548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521570 RMS 0.000575746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17033 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520214 0.002618 0.277948 2 1 0 -1.925264 -0.144440 1.264651 3 6 0 -1.686799 1.157507 -0.330493 4 1 0 -2.226467 1.966148 0.125102 5 1 0 -1.284303 1.344599 -1.308179 6 6 0 -0.728896 -1.152194 -0.282582 7 1 0 -0.688567 -1.093431 -1.364428 8 1 0 -1.208208 -2.089757 -0.019774 9 6 0 1.520208 -0.001761 -0.277951 10 1 0 1.924817 -0.150044 -1.264652 11 6 0 1.690125 1.152682 0.330415 12 1 0 2.232109 1.959738 -0.125238 13 1 0 1.288185 1.340991 1.308096 14 6 0 0.725582 -1.154258 0.282663 15 1 0 0.685422 -1.095300 1.364505 16 1 0 1.202205 -2.093210 0.019923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072779 0.000000 4 H 2.092272 2.417411 1.073642 0.000000 5 H 2.091020 3.040973 1.073721 1.824360 0.000000 6 C 1.507969 2.200181 2.500919 3.483243 2.755776 7 H 2.142513 3.056478 2.670621 3.734282 2.510389 8 H 2.136356 2.438888 3.297017 4.184280 3.668865 9 C 3.090827 3.777732 3.410507 4.251199 3.277093 10 H 3.777719 4.606575 3.952988 4.862391 3.540382 11 C 3.410525 3.953019 3.440994 4.005443 3.401330 12 H 4.251213 4.862418 4.005440 4.465603 3.760705 13 H 3.277126 3.540431 3.401348 3.760728 3.669142 14 C 2.526259 3.001836 3.397028 4.298413 3.579763 15 H 2.692742 2.780250 3.684507 4.403144 4.120214 16 H 3.445379 3.889488 4.363061 5.314625 4.445796 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085280 1.752366 0.000000 9 C 2.526259 2.692742 3.445379 0.000000 10 H 3.001826 2.780235 3.889480 1.076696 0.000000 11 C 3.397040 3.684520 4.363070 1.315948 2.072779 12 H 4.298422 4.403156 5.314632 2.092272 2.417411 13 H 3.579782 4.120236 4.445812 2.091020 3.040973 14 C 1.560452 2.171733 2.169371 1.507969 2.200180 15 H 2.171733 3.055310 2.547745 2.142512 3.056480 16 H 2.169371 2.547745 2.410742 2.136356 2.438892 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073721 1.824360 0.000000 14 C 2.500919 3.483243 2.755776 0.000000 15 H 2.670617 3.734279 2.510382 1.084191 0.000000 16 H 3.297012 4.184276 3.668858 1.085280 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9056567 2.8371257 2.0350016 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9917932888 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) = -231.689503873 A.U. after 9 cycles Convg = 0.7979D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493096 0.000044109 -0.000175922 2 1 0.000043711 -0.000017190 -0.000027137 3 6 -0.002128914 -0.000510877 -0.000057557 4 1 -0.000209773 -0.000113152 0.000007274 5 1 -0.000278624 -0.000026552 0.000017058 6 6 0.000166669 0.000471307 -0.000444732 7 1 0.000057425 0.000099320 0.000016205 8 1 0.000040600 0.000057114 -0.000118398 9 6 0.000493304 0.000042602 0.000175962 10 1 -0.000043728 -0.000017080 0.000027132 11 6 0.002127339 -0.000516963 0.000057573 12 1 0.000209440 -0.000113758 -0.000007264 13 1 0.000278510 -0.000027341 -0.000017047 14 6 -0.000165289 0.000471758 0.000444674 15 1 -0.000057138 0.000099473 -0.000016207 16 1 -0.000040437 0.000057229 0.000118386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128914 RMS 0.000486949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.48461 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525790 0.001463 0.276823 2 1 0 -1.920047 -0.148849 1.267469 3 6 0 -1.713888 1.152563 -0.332411 4 1 0 -2.260413 1.954564 0.126668 5 1 0 -1.323230 1.343088 -1.314342 6 6 0 -0.726701 -1.146035 -0.287539 7 1 0 -0.679832 -1.078989 -1.368654 8 1 0 -1.205409 -2.086787 -0.034946 9 6 0 1.525781 -0.002933 -0.276826 10 1 0 1.919590 -0.154441 -1.267468 11 6 0 1.717199 1.147660 0.332333 12 1 0 2.266021 1.948057 -0.126804 13 1 0 1.327103 1.339369 1.314258 14 6 0 0.723405 -1.148093 0.287619 15 1 0 0.676729 -1.080835 1.368730 16 1 0 1.199414 -2.090233 0.035094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072629 0.000000 4 H 2.092085 2.416945 1.073615 0.000000 5 H 2.091123 3.041022 1.073826 1.824480 0.000000 6 C 1.507913 2.199205 2.502020 3.483900 2.757881 7 H 2.142573 3.058176 2.668876 3.733185 2.506665 8 H 2.135564 2.441843 3.292480 4.179913 3.662619 9 C 3.101392 3.778871 3.440017 4.281340 3.317390 10 H 3.778860 4.600951 3.973004 4.885074 3.572208 11 C 3.440032 3.973030 3.494892 4.063839 3.463226 12 H 4.281352 4.885097 4.063836 4.533530 3.828702 13 H 3.317418 3.572249 3.463242 3.828721 3.732803 14 C 2.525960 2.991058 3.408497 4.307616 3.600136 15 H 2.686023 2.760814 3.687411 4.402632 4.132083 16 H 3.443887 3.875403 4.374713 5.323454 4.469049 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085347 1.752332 0.000000 9 C 2.525960 2.686023 3.443887 0.000000 10 H 2.991050 2.760802 3.875396 1.076760 0.000000 11 C 3.408507 3.687422 4.374720 1.315894 2.072629 12 H 4.307624 4.402641 5.323460 2.092085 2.416945 13 H 3.600152 4.132101 4.469062 2.091122 3.041022 14 C 1.560005 2.171886 2.169220 1.507912 2.199205 15 H 2.171887 3.055083 2.554347 2.142573 3.058177 16 H 2.169220 2.554347 2.405845 2.135564 2.441846 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.073826 1.824480 0.000000 14 C 2.502021 3.483900 2.757881 0.000000 15 H 2.668873 3.733183 2.506659 1.084206 0.000000 16 H 3.292476 4.179909 3.662612 1.085347 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388564 2.7880739 2.0169498 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6419843905 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) = -231.689822397 A.U. after 9 cycles Convg = 0.9692D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.53D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400473 0.000110036 -0.000148828 2 1 0.000045109 0.000002270 -0.000030196 3 6 -0.001775882 -0.000494575 -0.000090684 4 1 -0.000172211 -0.000096947 0.000000159 5 1 -0.000241849 -0.000039525 0.000020655 6 6 0.000120542 0.000395509 -0.000324269 7 1 0.000040290 0.000077012 0.000016685 8 1 0.000033298 0.000049640 -0.000087164 9 6 0.000400852 0.000108803 0.000148852 10 1 -0.000045074 0.000002385 0.000030185 11 6 0.001774378 -0.000499640 0.000090705 12 1 0.000171926 -0.000097444 -0.000000149 13 1 0.000241703 -0.000040208 -0.000020638 14 6 -0.000119385 0.000395830 0.000324221 15 1 -0.000040067 0.000077118 -0.000016686 16 1 -0.000033156 0.000049733 0.000087154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775882 RMS 0.000408179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.79890 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530957 0.000937 0.275960 2 1 0 -1.913378 -0.151094 1.271043 3 6 0 -1.741108 1.147090 -0.335288 4 1 0 -2.293883 1.943044 0.126756 5 1 0 -1.363383 1.339473 -1.322016 6 6 0 -0.724814 -1.139921 -0.291678 7 1 0 -0.672582 -1.065700 -1.372094 8 1 0 -1.202736 -2.083464 -0.047869 9 6 0 1.530948 -0.003474 -0.275962 10 1 0 1.912919 -0.156668 -1.271040 11 6 0 1.744401 1.142108 0.335210 12 1 0 2.299458 1.936441 -0.126890 13 1 0 1.367242 1.335640 1.321930 14 6 0 0.721536 -1.141974 0.291758 15 1 0 0.669517 -1.067526 1.372168 16 1 0 1.196750 -2.086902 0.048016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.315846 2.072500 0.000000 4 H 2.091913 2.416525 1.073587 0.000000 5 H 2.091240 3.041092 1.073928 1.824573 0.000000 6 C 1.507858 2.198308 2.503033 3.484500 2.759848 7 H 2.142570 3.059780 2.667050 3.731985 2.502913 8 H 2.134789 2.445116 3.287694 4.175388 3.655921 9 C 3.111253 3.778677 3.468957 4.310504 3.357810 10 H 3.778667 4.593775 3.990906 4.905080 3.602110 11 C 3.468969 3.990927 3.549417 4.122219 3.527559 12 H 4.310515 4.905100 4.122217 4.600344 3.898859 13 H 3.357833 3.602144 3.527572 3.898875 3.800893 14 C 2.525909 2.980539 3.420177 4.317096 3.620599 15 H 2.680555 2.742521 3.692024 4.404127 4.145475 16 H 3.442588 3.862129 4.385958 5.332090 4.491249 6 7 8 9 10 6 C 0.000000 7 H 1.084221 0.000000 8 H 1.085415 1.752278 0.000000 9 C 2.525910 2.680555 3.442588 0.000000 10 H 2.980532 2.742511 3.862124 1.076824 0.000000 11 C 3.420185 3.692033 4.385964 1.315846 2.072500 12 H 4.317102 4.404135 5.332095 2.091913 2.416525 13 H 3.620612 4.145490 4.491260 2.091240 3.041092 14 C 1.559592 2.172046 2.169002 1.507858 2.198308 15 H 2.172046 3.054867 2.560072 2.142569 3.059781 16 H 2.169002 2.560071 2.401403 2.134788 2.445119 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.073928 1.824574 0.000000 14 C 2.503033 3.484500 2.759849 0.000000 15 H 2.667048 3.731984 2.502909 1.084221 0.000000 16 H 3.287690 4.175385 3.655916 1.085415 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9735749 2.7399196 1.9991436 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2986858131 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) = -231.690087147 A.U. after 10 cycles Convg = 0.1964D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-15 1.53D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316802 0.000175257 -0.000124460 2 1 0.000047811 0.000021494 -0.000036219 3 6 -0.001460834 -0.000483107 -0.000120040 4 1 -0.000140050 -0.000080447 -0.000005273 5 1 -0.000210304 -0.000052842 0.000027553 6 6 0.000080350 0.000325288 -0.000218446 7 1 0.000025861 0.000056808 0.000014096 8 1 0.000024947 0.000040383 -0.000059124 9 6 0.000317352 0.000174271 0.000124469 10 1 -0.000047726 0.000021618 0.000036203 11 6 0.001459383 -0.000487261 0.000120066 12 1 0.000139814 -0.000080851 0.000005281 13 1 0.000210124 -0.000053435 -0.000027531 14 6 -0.000079399 0.000325497 0.000218406 15 1 -0.000025697 0.000056875 -0.000014097 16 1 -0.000024832 0.000040453 0.000059116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460834 RMS 0.000340102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 9.11313 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535488 0.001230 0.275446 2 1 0 -1.904700 -0.150526 1.275620 3 6 0 -1.768337 1.141031 -0.339356 4 1 0 -2.326530 1.931794 0.125013 5 1 0 -1.404949 1.333223 -1.331603 6 6 0 -0.723320 -1.133970 -0.294805 7 1 0 -0.667168 -1.054018 -1.374635 8 1 0 -1.200360 -2.079804 -0.057928 9 6 0 1.535481 -0.003195 -0.275447 10 1 0 1.904246 -0.156077 -1.275615 11 6 0 1.771611 1.135971 0.339279 12 1 0 2.332071 1.925097 -0.125147 13 1 0 1.408786 1.329272 1.331516 14 6 0 0.720059 -1.136019 0.294885 15 1 0 0.664137 -1.055830 1.374708 16 1 0 1.194384 -2.083235 0.058074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091759 2.416174 1.073557 0.000000 5 H 2.091375 3.041196 1.074030 1.824645 0.000000 6 C 1.507807 2.197511 2.503931 3.485031 2.761631 7 H 2.142497 3.061313 2.665073 3.730617 2.499019 8 H 2.134045 2.448786 3.282617 4.170689 3.648679 9 C 3.119992 3.776554 3.496934 4.338166 3.398176 10 H 3.776547 4.584420 4.005863 4.921426 3.629314 11 C 3.496944 4.005881 3.604415 4.180192 3.594619 12 H 4.338174 4.921442 4.180191 4.665318 3.971293 13 H 3.398195 3.629341 3.594629 3.971306 3.874186 14 C 2.526105 2.970252 3.432103 4.326897 3.641192 15 H 2.676584 2.725494 3.698803 4.408143 4.160867 16 H 3.441576 3.849949 4.396767 5.340578 4.512196 6 7 8 9 10 6 C 0.000000 7 H 1.084240 0.000000 8 H 1.085486 1.752212 0.000000 9 C 2.526105 2.676584 3.441576 0.000000 10 H 2.970247 2.725486 3.849944 1.076892 0.000000 11 C 3.432110 3.698811 4.396771 1.315806 2.072405 12 H 4.326903 4.408149 5.340582 2.091759 2.416174 13 H 3.641202 4.160878 4.512205 2.091375 3.041196 14 C 1.559193 2.172192 2.168690 1.507807 2.197511 15 H 2.172192 3.054712 2.564628 2.142497 3.061314 16 H 2.168690 2.564628 2.397555 2.134045 2.448789 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074030 1.824645 0.000000 14 C 2.503932 3.485031 2.761631 0.000000 15 H 2.665072 3.730616 2.499016 1.084240 0.000000 16 H 3.282614 4.170686 3.648674 1.085486 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0095469 2.6929989 1.9817526 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9646011178 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) = -231.690305976 A.U. after 10 cycles Convg = 0.2029D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244142 0.000239230 -0.000104589 2 1 0.000052376 0.000040690 -0.000048135 3 6 -0.001183959 -0.000477780 -0.000143007 4 1 -0.000113352 -0.000063814 -0.000008818 5 1 -0.000184809 -0.000066938 0.000040906 6 6 0.000047513 0.000261571 -0.000130180 7 1 0.000014427 0.000039178 0.000009599 8 1 0.000016334 0.000030181 -0.000035163 9 6 0.000244861 0.000238460 0.000104586 10 1 -0.000052240 0.000040829 0.000048113 11 6 0.001182542 -0.000481135 0.000143037 12 1 0.000113164 -0.000064140 0.000008824 13 1 0.000184593 -0.000067459 -0.000040880 14 6 -0.000046748 0.000261688 0.000130149 15 1 -0.000014314 0.000039214 -0.000009599 16 1 -0.000016248 0.000030226 0.000035157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183959 RMS 0.000283877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 9.42728 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539111 0.002530 0.275348 2 1 0 -1.893423 -0.146491 1.281386 3 6 0 -1.795343 1.134357 -0.344797 4 1 0 -2.357851 1.921072 0.121170 5 1 0 -1.447981 1.323832 -1.343403 6 6 0 -0.722294 -1.128333 -0.296748 7 1 0 -0.663899 -1.044435 -1.376186 8 1 0 -1.198473 -2.075845 -0.064534 9 6 0 1.539109 -0.001906 -0.275349 10 1 0 1.892984 -0.152011 -1.281380 11 6 0 1.798597 1.129220 0.344720 12 1 0 2.363360 1.914285 -0.121303 13 1 0 1.451788 1.319758 1.343315 14 6 0 0.719050 -1.130380 0.296827 15 1 0 0.660896 -1.046239 1.376258 16 1 0 1.192508 -2.079271 0.064680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076966 0.000000 3 C 1.315776 2.072356 0.000000 4 H 2.091628 2.415907 1.073528 0.000000 5 H 2.091530 3.041346 1.074139 1.824701 0.000000 6 C 1.507758 2.196830 2.504697 3.485480 2.763190 7 H 2.142357 3.062796 2.662905 3.729045 2.494904 8 H 2.133354 2.452930 3.277224 4.165812 3.640819 9 C 3.127095 3.771817 3.523420 4.363641 3.438172 10 H 3.771811 4.572163 4.016925 4.932992 3.652945 11 C 3.523427 4.016938 3.659490 4.237105 3.664410 12 H 4.363648 4.933005 4.237104 4.727438 4.045798 13 H 3.438186 3.652966 3.664418 4.045808 3.953117 14 C 2.526507 2.960137 3.444254 4.336996 3.661903 15 H 2.674314 2.709815 3.708118 4.415089 4.178655 16 H 3.440933 3.839139 4.407077 5.348924 4.531665 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085564 1.752143 0.000000 9 C 2.526507 2.674313 3.440933 0.000000 10 H 2.960132 2.709808 3.839135 1.076966 0.000000 11 C 3.444259 3.708124 4.407081 1.315776 2.072356 12 H 4.337000 4.415094 5.348927 2.091628 2.415907 13 H 3.661911 4.178664 4.531672 2.091530 3.041345 14 C 1.558784 2.172304 2.168267 1.507758 2.196830 15 H 2.172304 3.054674 2.567728 2.142357 3.062796 16 H 2.168267 2.567728 2.394473 2.133353 2.452932 11 12 13 14 15 11 C 0.000000 12 H 1.073528 0.000000 13 H 1.074139 1.824701 0.000000 14 C 2.504697 3.485480 2.763190 0.000000 15 H 2.662904 3.729044 2.494902 1.084266 0.000000 16 H 3.277222 4.165810 3.640816 1.085564 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0463298 2.6478456 1.9650268 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6442857868 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) = -231.690487225 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185972 0.000300331 -0.000090012 2 1 0.000058935 0.000059744 -0.000069057 3 6 -0.000946352 -0.000478732 -0.000158350 4 1 -0.000091964 -0.000047743 -0.000011045 5 1 -0.000165854 -0.000081947 0.000063949 6 6 0.000022460 0.000205233 -0.000060599 7 1 0.000005818 0.000024501 0.000005135 8 1 0.000008629 0.000020491 -0.000015913 9 6 0.000186855 0.000299735 0.000089998 10 1 -0.000058747 0.000059904 0.000069031 11 6 0.000944947 -0.000481402 0.000158383 12 1 0.000091824 -0.000048007 0.000011049 13 1 0.000165599 -0.000082415 -0.000063918 14 6 -0.000021860 0.000205281 0.000060575 15 1 -0.000005747 0.000024514 -0.000005135 16 1 -0.000008570 0.000020514 0.000015909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946352 RMS 0.000240775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 9.74135 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541586 0.004975 0.275680 2 1 0 -1.879143 -0.138513 1.288349 3 6 0 -1.821793 1.127090 -0.351655 4 1 0 -2.387289 1.911139 0.115123 5 1 0 -1.492282 1.310983 -1.357452 6 6 0 -0.721782 -1.123165 -0.297401 7 1 0 -0.662956 -1.037372 -1.376704 8 1 0 -1.197238 -2.071651 -0.067276 9 6 0 1.541592 0.000531 -0.275681 10 1 0 1.878730 -0.143993 -1.288342 11 6 0 1.825025 1.121878 0.351578 12 1 0 2.392770 1.904267 -0.115255 13 1 0 1.496049 1.306784 1.357365 14 6 0 0.718553 -1.125211 0.297479 15 1 0 0.659974 -1.039174 1.376776 16 1 0 1.191285 -2.075074 0.067421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315754 2.072354 0.000000 4 H 2.091519 2.415728 1.073499 0.000000 5 H 2.091700 3.041540 1.074254 1.824748 0.000000 6 C 1.507714 2.196276 2.505318 3.485841 2.764499 7 H 2.142160 3.064240 2.660549 3.727276 2.490566 8 H 2.132738 2.457588 3.271527 4.160782 3.632330 9 C 3.132093 3.763901 3.547853 4.386258 3.477341 10 H 3.763897 4.556422 4.023295 4.938846 3.672254 11 C 3.547859 4.023305 3.714006 4.292136 3.736451 12 H 4.386262 4.938856 4.292135 4.785612 4.121731 13 H 3.477352 3.672270 3.736457 4.121738 4.037372 14 C 2.527059 2.950157 3.456529 4.347291 3.682612 15 H 2.673859 2.695575 3.720126 4.425147 4.198981 16 H 3.440721 3.829943 4.416799 5.357085 4.549415 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085652 1.752082 0.000000 9 C 2.527059 2.673859 3.440721 0.000000 10 H 2.950154 2.695571 3.829941 1.077048 0.000000 11 C 3.456533 3.720130 4.416802 1.315754 2.072354 12 H 4.347293 4.425150 5.357087 2.091519 2.415728 13 H 3.682618 4.198988 4.549419 2.091700 3.041539 14 C 1.558350 2.172366 2.167729 1.507714 2.196276 15 H 2.172366 3.054799 2.569150 2.142160 3.064240 16 H 2.167729 2.569150 2.392320 2.132738 2.457590 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074254 1.824747 0.000000 14 C 2.505318 3.485841 2.764499 0.000000 15 H 2.660549 3.727275 2.490565 1.084304 0.000000 16 H 3.271525 4.160781 3.632327 1.085652 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0833666 2.6050933 1.9492428 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3432217952 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) = -231.690639240 A.U. after 10 cycles Convg = 0.2177D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.45D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144601 0.000354628 -0.000080277 2 1 0.000067011 0.000077747 -0.000100191 3 6 -0.000749223 -0.000483480 -0.000166411 4 1 -0.000075162 -0.000033464 -0.000013067 5 1 -0.000153093 -0.000097109 0.000097715 6 6 0.000004591 0.000156855 -0.000009407 7 1 -0.000000504 0.000013050 0.000003079 8 1 0.000003210 0.000013290 -0.000001768 9 6 0.000145630 0.000354161 0.000080255 10 1 -0.000066774 0.000077934 0.000100162 11 6 0.000747816 -0.000485585 0.000166446 12 1 0.000075064 -0.000033679 0.000013070 13 1 0.000152798 -0.000097543 -0.000097682 14 6 -0.000004133 0.000156854 0.000009390 15 1 0.000000542 0.000013046 -0.000003079 16 1 -0.000003172 0.000013298 0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749223 RMS 0.000211232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05535 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542797 0.008588 0.276381 2 1 0 -1.861830 -0.126508 1.296273 3 6 0 -1.847355 1.119310 -0.359783 4 1 0 -2.414434 1.902169 0.107015 5 1 0 -1.537414 1.294699 -1.373415 6 6 0 -0.721775 -1.118572 -0.296787 7 1 0 -0.664285 -1.033008 -1.376230 8 1 0 -1.196728 -2.067291 -0.066117 9 6 0 1.542814 0.004140 -0.276382 10 1 0 1.861453 -0.131940 -1.296266 11 6 0 1.850564 1.114025 0.359706 12 1 0 2.419887 1.895220 -0.107146 13 1 0 1.541132 1.290372 1.373328 14 6 0 0.718560 -1.120619 0.296864 15 1 0 0.661315 -1.034815 1.376301 16 1 0 1.190787 -2.070713 0.066260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077131 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091431 2.415623 1.073474 0.000000 5 H 2.091875 3.041761 1.074372 1.824789 0.000000 6 C 1.507676 2.195849 2.505796 3.486119 2.765552 7 H 2.141921 3.065636 2.658062 3.725359 2.486078 8 H 2.132215 2.462744 3.265575 4.155646 3.623269 9 C 3.134735 3.752587 3.569847 4.405601 3.515229 10 H 3.752584 4.536973 4.024660 4.938624 3.686944 11 C 3.569851 4.024667 3.767267 4.344563 3.809823 12 H 4.405604 4.938630 4.344562 4.839067 4.198131 13 H 3.515236 3.686955 3.809827 4.198136 4.125781 14 C 2.527699 2.940320 3.468773 4.357629 3.703108 15 H 2.675187 2.682851 3.734658 4.438152 4.221610 16 H 3.440948 3.822477 4.425841 5.364985 4.565277 6 7 8 9 10 6 C 0.000000 7 H 1.084354 0.000000 8 H 1.085752 1.752036 0.000000 9 C 2.527699 2.675187 3.440948 0.000000 10 H 2.940318 2.682847 3.822476 1.077131 0.000000 11 C 3.468775 3.734661 4.425843 1.315737 2.072388 12 H 4.357631 4.438154 5.364987 2.091431 2.415623 13 H 3.703113 4.221614 4.565280 2.091875 3.041761 14 C 1.557880 2.172367 2.167088 1.507676 2.195849 15 H 2.172367 3.055101 2.568833 2.141921 3.065636 16 H 2.167088 2.568832 2.391184 2.132215 2.462745 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074372 1.824789 0.000000 14 C 2.505796 3.486119 2.765552 0.000000 15 H 2.658061 3.725358 2.486077 1.084354 0.000000 16 H 3.265574 4.155645 3.623267 1.085752 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1201839 2.5652473 1.9346016 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0659501227 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) = -231.690769624 A.U. after 10 cycles Convg = 0.2471D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.36D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119185 0.000397108 -0.000074204 2 1 0.000075239 0.000092980 -0.000138813 3 6 -0.000592437 -0.000487611 -0.000168544 4 1 -0.000061832 -0.000022308 -0.000015878 5 1 -0.000144900 -0.000110613 0.000139056 6 6 -0.000007496 0.000116691 0.000025130 7 1 -0.000005198 0.000004837 0.000005057 8 1 0.000000975 0.000010150 0.000007348 9 6 0.000120330 0.000396723 0.000074177 10 1 -0.000074961 0.000093195 0.000138784 11 6 0.000591027 -0.000489270 0.000168579 12 1 0.000061766 -0.000022485 0.000015880 13 1 0.000144569 -0.000111027 -0.000139023 14 6 0.000007837 0.000116658 -0.000025142 15 1 0.000005212 0.000004820 -0.000005057 16 1 -0.000000947 0.000010151 -0.000007350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592437 RMS 0.000193624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 10.36932 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542802 0.013263 0.277319 2 1 0 -1.841835 -0.110835 1.304723 3 6 0 -1.871846 1.111119 -0.368877 4 1 0 -2.439199 1.894173 0.097211 5 1 0 -1.582886 1.275349 -1.390662 6 6 0 -0.722202 -1.114562 -0.295068 7 1 0 -0.667579 -1.031186 -1.374892 8 1 0 -1.196896 -2.062818 -0.061466 9 6 0 1.542833 0.008815 -0.277320 10 1 0 1.841505 -0.116211 -1.304716 11 6 0 1.875031 1.105764 0.368801 12 1 0 2.444630 1.887154 -0.097341 13 1 0 1.586546 1.270893 1.390576 14 6 0 0.718998 -1.116611 0.295145 15 1 0 0.664615 -1.033003 1.374963 16 1 0 1.190968 -2.066241 0.061609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092039 3.041983 1.074483 1.824824 0.000000 6 C 1.507648 2.195536 2.506149 3.486323 2.766366 7 H 2.141656 3.066962 2.655522 3.723366 2.481560 8 H 2.131792 2.468331 3.259437 4.150455 3.613739 9 C 3.135090 3.738068 3.589358 4.421700 3.551586 10 H 3.738066 4.514000 4.021332 4.932694 3.697335 11 C 3.589361 4.021338 3.818807 4.394079 3.883511 12 H 4.421702 4.932699 4.394079 4.887707 4.274092 13 H 3.551591 3.697343 3.883514 4.274096 4.216705 14 C 2.528374 2.930648 3.480830 4.367861 3.723183 15 H 2.678093 2.671632 3.751249 4.453613 4.245990 16 H 3.441565 3.816653 4.434159 5.372547 4.579256 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.085861 1.752007 0.000000 9 C 2.528374 2.678093 3.441565 0.000000 10 H 2.930647 2.671630 3.816652 1.077209 0.000000 11 C 3.480832 3.751251 4.434160 1.315723 2.072440 12 H 4.367862 4.453615 5.372548 2.091360 2.415571 13 H 3.723186 4.245993 4.579258 2.092039 3.041983 14 C 1.557375 2.172307 2.166364 1.507648 2.195536 15 H 2.172307 3.055559 2.566918 2.141656 3.066962 16 H 2.166364 2.566918 2.391036 2.131792 2.468331 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074483 1.824824 0.000000 14 C 2.506149 3.486323 2.766366 0.000000 15 H 2.655521 3.723365 2.481560 1.084414 0.000000 16 H 3.259436 4.150454 3.613738 1.085861 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1566246 2.5284551 1.9211365 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8141946788 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) = -231.690884502 A.U. after 10 cycles Convg = 0.2634D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-15 1.29D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106063 0.000424873 -0.000070817 2 1 0.000081733 0.000103806 -0.000178948 3 6 -0.000472923 -0.000487617 -0.000166121 4 1 -0.000051063 -0.000014871 -0.000019608 5 1 -0.000138794 -0.000120490 0.000181546 6 6 -0.000015402 0.000084792 0.000046127 7 1 -0.000008725 -0.000000510 0.000010668 8 1 0.000001640 0.000011040 0.000012213 9 6 0.000107284 0.000424537 0.000070787 10 1 -0.000081427 0.000104044 0.000178921 11 6 0.000471518 -0.000488939 0.000166157 12 1 0.000051019 -0.000015017 0.000019609 13 1 0.000138438 -0.000120893 -0.000181515 14 6 0.000015649 0.000084738 -0.000046135 15 1 0.000008723 -0.000000537 -0.000010669 16 1 -0.000001609 0.000011044 -0.000012215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488939 RMS 0.000184302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 10.68346 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541789 0.018821 0.278335 2 1 0 -1.819709 -0.092109 1.313214 3 6 0 -1.895300 1.102600 -0.378588 4 1 0 -2.461853 1.887003 0.086164 5 1 0 -1.628371 1.253465 -1.408497 6 6 0 -0.722958 -1.111053 -0.292494 7 1 0 -0.672386 -1.031486 -1.372867 8 1 0 -1.197610 -2.058246 -0.054018 9 6 0 1.541836 0.014375 -0.278336 10 1 0 1.819434 -0.097424 -1.313208 11 6 0 1.898459 1.097179 0.378512 12 1 0 2.467262 1.879920 -0.086294 13 1 0 1.631967 1.248880 1.408412 14 6 0 0.719765 -1.113104 0.292571 15 1 0 0.669421 -1.033317 1.372938 16 1 0 1.191695 -2.061672 0.054160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 H 2.091304 2.415551 1.073436 0.000000 5 H 2.092187 3.042186 1.074582 1.824849 0.000000 6 C 1.507629 2.195315 2.506403 3.486471 2.766981 7 H 2.141373 3.068193 2.653005 3.721363 2.477131 8 H 2.131461 2.474272 3.253162 4.145233 3.603831 9 C 3.133473 3.720801 3.606687 4.434988 3.586478 10 H 3.720799 4.487926 4.014078 4.921952 3.704233 11 C 3.606688 4.014081 3.868570 4.440902 3.956812 12 H 4.434990 4.921955 4.440902 4.932136 4.349124 13 H 3.586481 3.704238 3.956814 4.349126 4.308689 14 C 2.529048 2.921142 3.492615 4.377892 3.742729 15 H 2.682275 2.661805 3.769320 4.470899 4.271487 16 H 3.442477 3.812210 4.441782 5.379728 4.591544 6 7 8 9 10 6 C 0.000000 7 H 1.084479 0.000000 8 H 1.085974 1.751988 0.000000 9 C 2.529048 2.682275 3.442477 0.000000 10 H 2.921141 2.661803 3.812209 1.077274 0.000000 11 C 3.492616 3.769322 4.441783 1.315710 2.072495 12 H 4.377893 4.470900 5.379729 2.091304 2.415551 13 H 3.742731 4.271489 4.591545 2.092187 3.042185 14 C 1.556841 2.172194 2.165581 1.507629 2.195315 15 H 2.172194 3.056124 2.563686 2.141373 3.068194 16 H 2.165581 2.563686 2.391755 2.131461 2.474273 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074581 1.824849 0.000000 14 C 2.506403 3.486471 2.766981 0.000000 15 H 2.653004 3.721363 2.477131 1.084479 0.000000 16 H 3.253162 4.145232 3.603830 1.085974 1.751988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1929353 2.4944508 1.9087026 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5862917128 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) = -231.690988301 A.U. after 10 cycles Convg = 0.2626D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-15 1.28D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101122 0.000439514 -0.000069828 2 1 0.000085164 0.000109799 -0.000215348 3 6 -0.000384150 -0.000483351 -0.000159981 4 1 -0.000042426 -0.000010662 -0.000023603 5 1 -0.000132694 -0.000125952 0.000219756 6 6 -0.000020386 0.000060745 0.000057359 7 1 -0.000011266 -0.000003657 0.000017929 8 1 0.000003983 0.000014431 0.000014085 9 6 0.000102382 0.000439202 0.000069796 10 1 -0.000084843 0.000110052 0.000215324 11 6 0.000382760 -0.000484423 0.000160016 12 1 0.000042394 -0.000010783 0.000023603 13 1 0.000132325 -0.000126342 -0.000219730 14 6 0.000020563 0.000060678 -0.000057364 15 1 0.000011255 -0.000003692 -0.000017930 16 1 -0.000003942 0.000014442 -0.000014086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484423 RMS 0.000179494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 10.99765 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539995 0.025067 0.279282 2 1 0 -1.796032 -0.071001 1.321320 3 6 0 -1.917868 1.093811 -0.388599 4 1 0 -2.482819 1.880444 0.074296 5 1 0 -1.673683 1.229588 -1.426308 6 6 0 -0.723936 -1.107922 -0.289319 7 1 0 -0.678245 -1.033405 -1.370335 8 1 0 -1.198711 -2.053569 -0.044520 9 6 0 1.540060 0.020626 -0.279284 10 1 0 1.795819 -0.076248 -1.321315 11 6 0 1.921001 1.088326 0.388524 12 1 0 2.488209 1.873301 -0.074425 13 1 0 1.677209 1.224874 1.426224 14 6 0 0.720752 -1.109976 0.289395 15 1 0 0.675275 -1.035254 1.370406 16 1 0 1.192809 -2.056999 0.044662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077323 0.000000 3 C 1.315700 2.072547 0.000000 4 H 2.091258 2.415549 1.073421 0.000000 5 H 2.092315 3.042361 1.074664 1.824863 0.000000 6 C 1.507621 2.195165 2.506582 3.486576 2.767438 7 H 2.141077 3.069311 2.650569 3.719403 2.472887 8 H 2.131208 2.480501 3.246779 4.139988 3.593613 9 C 3.130296 3.701329 3.622284 4.446065 3.620138 10 H 3.701328 4.459253 4.003806 4.907455 3.708595 11 C 3.622285 4.003808 3.916742 4.485513 4.029309 12 H 4.446066 4.907457 4.485512 4.973257 4.423042 13 H 3.620140 3.708598 4.029310 4.423043 4.400619 14 C 2.529703 2.911793 3.504093 4.387680 3.761717 15 H 2.687425 2.653215 3.788325 4.489404 4.297526 16 H 3.443583 3.808834 4.448778 5.386518 4.602411 6 7 8 9 10 6 C 0.000000 7 H 1.084544 0.000000 8 H 1.086087 1.751971 0.000000 9 C 2.529703 2.687425 3.443583 0.000000 10 H 2.911792 2.653214 3.808833 1.077323 0.000000 11 C 3.504093 3.788326 4.448779 1.315700 2.072547 12 H 4.387681 4.489405 5.386518 2.091258 2.415549 13 H 3.761718 4.297527 4.602412 2.092315 3.042361 14 C 1.556290 2.172040 2.164764 1.507621 2.195165 15 H 2.172040 3.056743 2.559454 2.141077 3.069311 16 H 2.164764 2.559454 2.393185 2.131208 2.480501 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074664 1.824863 0.000000 14 C 2.506582 3.486576 2.767438 0.000000 15 H 2.650569 3.719403 2.472887 1.084544 0.000000 16 H 3.246779 4.139988 3.593613 1.086087 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2295753 2.4627816 1.8970764 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3788581660 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) = -231.691083785 A.U. after 10 cycles Convg = 0.2510D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.81D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-15 1.36D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100913 0.000444144 -0.000070829 2 1 0.000085148 0.000111442 -0.000245058 3 6 -0.000318437 -0.000475752 -0.000150931 4 1 -0.000035695 -0.000008649 -0.000027134 5 1 -0.000125444 -0.000127202 0.000250729 6 6 -0.000023293 0.000043491 0.000062232 7 1 -0.000012904 -0.000005291 0.000024875 8 1 0.000006759 0.000018570 0.000014164 9 6 0.000102186 0.000443840 0.000070797 10 1 -0.000084824 0.000111698 0.000245038 11 6 0.000317070 -0.000476642 0.000150966 12 1 0.000035669 -0.000008750 0.000027134 13 1 0.000125074 -0.000127574 -0.000250707 14 6 0.000023420 0.000043417 -0.000062235 15 1 0.000012889 -0.000005330 -0.000024875 16 1 -0.000006706 0.000018588 -0.000014166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476642 RMS 0.000176454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 11.31183 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537636 0.031839 0.280048 2 1 0 -1.771282 -0.048065 1.328725 3 6 0 -1.939755 1.084779 -0.398681 4 1 0 -2.502547 1.874276 0.061929 5 1 0 -1.718776 1.204148 -1.443653 6 6 0 -0.725049 -1.105042 -0.285754 7 1 0 -0.684780 -1.036491 -1.367442 8 1 0 -1.200061 -2.048764 -0.033604 9 6 0 1.537721 0.027404 -0.280050 10 1 0 1.771135 -0.053242 -1.328722 11 6 0 1.942862 1.079232 0.398607 12 1 0 2.507919 1.867077 -0.062058 13 1 0 1.722229 1.199306 1.443571 14 6 0 0.721873 -1.107100 0.285830 15 1 0 0.681801 -1.038359 1.367514 16 1 0 1.194173 -2.052199 0.033745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072596 0.000000 4 H 2.091221 2.415558 1.073407 0.000000 5 H 2.092431 3.042512 1.074731 1.824868 0.000000 6 C 1.507623 2.195073 2.506707 3.486649 2.767776 7 H 2.140774 3.070308 2.648254 3.717519 2.468891 8 H 2.131019 2.486972 3.240296 4.134711 3.583119 9 C 3.125947 3.680129 3.636612 4.455519 3.652872 10 H 3.680129 4.428406 3.991337 4.890153 3.711297 11 C 3.636613 3.991339 3.963636 4.528478 4.100869 12 H 4.455520 4.890155 4.528478 5.012006 4.495914 13 H 3.652873 3.711299 4.100869 4.495915 4.491837 14 C 2.530335 2.902586 3.515274 4.397228 3.780178 15 H 2.693289 2.645714 3.807849 4.508666 4.323687 16 H 3.444801 3.806238 4.455236 5.392934 4.612133 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.086198 1.751951 0.000000 9 C 2.530335 2.693289 3.444801 0.000000 10 H 2.902585 2.645714 3.806238 1.077358 0.000000 11 C 3.515274 3.807850 4.455236 1.315696 2.072596 12 H 4.397229 4.508666 5.392934 2.091221 2.415558 13 H 3.780179 4.323688 4.612134 2.092430 3.042512 14 C 1.555730 2.171858 2.163931 1.507623 2.195073 15 H 2.171858 3.057373 2.554497 2.140774 3.070308 16 H 2.163931 2.554497 2.395183 2.131019 2.486972 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.074731 1.824868 0.000000 14 C 2.506707 3.486649 2.767776 0.000000 15 H 2.648254 3.717519 2.468891 1.084606 0.000000 16 H 3.240296 4.134711 3.583118 1.086198 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2670741 2.4329526 1.8860233 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1879234345 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) = -231.691172605 A.U. after 10 cycles Convg = 0.2405D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-15 1.42D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103606 0.000442601 -0.000073526 2 1 0.000082148 0.000109818 -0.000268264 3 6 -0.000268075 -0.000466538 -0.000139476 4 1 -0.000030558 -0.000007882 -0.000029824 5 1 -0.000116819 -0.000125205 0.000274814 6 6 -0.000024716 0.000031457 0.000063194 7 1 -0.000013765 -0.000005958 0.000030521 8 1 0.000009256 0.000022374 0.000013280 9 6 0.000104875 0.000442295 0.000073495 10 1 -0.000081830 0.000110069 0.000268247 11 6 0.000266735 -0.000467288 0.000139509 12 1 0.000030535 -0.000007968 0.000029824 13 1 0.000116457 -0.000125555 -0.000274796 14 6 0.000024807 0.000031380 -0.000063196 15 1 0.000013748 -0.000006000 -0.000030521 16 1 -0.000009192 0.000022399 -0.000013282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467288 RMS 0.000173927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 11.62598 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534886 0.039018 0.280552 2 1 0 -1.745815 -0.023715 1.335219 3 6 0 -1.961148 1.075513 -0.408680 4 1 0 -2.521417 1.868321 0.049281 5 1 0 -1.763663 1.177450 -1.460238 6 6 0 -0.726234 -1.102312 -0.281954 7 1 0 -0.691716 -1.040394 -1.364299 8 1 0 -1.201556 -2.043808 -0.021740 9 6 0 1.534991 0.034591 -0.280554 10 1 0 1.745739 -0.028819 -1.335217 11 6 0 1.964229 1.069905 0.408606 12 1 0 2.526772 1.861069 -0.049409 13 1 0 1.767038 1.172481 1.460157 14 6 0 0.723065 -1.104374 0.282030 15 1 0 0.688725 -1.042282 1.364371 16 1 0 1.195682 -2.047249 0.021881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315698 2.072644 0.000000 4 H 2.091191 2.415573 1.073393 0.000000 5 H 2.092538 3.042645 1.074786 1.824867 0.000000 6 C 1.507636 2.195032 2.506790 3.486698 2.768019 7 H 2.140467 3.071182 2.646079 3.715729 2.465179 8 H 2.130881 2.493659 3.233708 4.129387 3.572358 9 C 3.120737 3.657569 3.650058 4.463833 3.684955 10 H 3.657568 4.395702 3.977315 4.870790 3.713033 11 C 3.650059 3.977316 4.009561 4.570296 4.171489 12 H 4.463833 4.870791 4.570296 5.049159 4.567889 13 H 3.684956 3.713034 4.171489 4.567889 4.581984 14 C 2.530946 2.893510 3.526186 4.406558 3.798162 15 H 2.699688 2.639188 3.827609 4.528365 4.349693 16 H 3.446073 3.804201 4.461233 5.399006 4.620939 6 7 8 9 10 6 C 0.000000 7 H 1.084664 0.000000 8 H 1.086304 1.751925 0.000000 9 C 2.530946 2.699688 3.446073 0.000000 10 H 2.893510 2.639188 3.804201 1.077380 0.000000 11 C 3.526187 3.827610 4.461233 1.315698 2.072644 12 H 4.406558 4.528365 5.399006 2.091191 2.415573 13 H 3.798162 4.349693 4.620939 2.092538 3.042645 14 C 1.555169 2.171658 2.163095 1.507636 2.195032 15 H 2.171658 3.057983 2.549023 2.140467 3.071182 16 H 2.163095 2.549023 2.397637 2.130881 2.493659 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074786 1.824867 0.000000 14 C 2.506790 3.486698 2.768019 0.000000 15 H 2.646079 3.715729 2.465179 1.084664 0.000000 16 H 3.233708 4.129386 3.572358 1.086304 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3059147 2.4045437 1.8753460 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0099801732 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) = -231.691255621 A.U. after 10 cycles Convg = 0.2369D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-15 1.47D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108276 0.000437315 -0.000077461 2 1 0.000076830 0.000105859 -0.000286241 3 6 -0.000226764 -0.000456458 -0.000125966 4 1 -0.000026600 -0.000007736 -0.000031620 5 1 -0.000106921 -0.000120852 0.000293455 6 6 -0.000025070 0.000023040 0.000061700 7 1 -0.000014004 -0.000006015 0.000034706 8 1 0.000011251 0.000025447 0.000011874 9 6 0.000109530 0.000437000 0.000077430 10 1 -0.000076525 0.000106097 0.000286227 11 6 0.000225453 -0.000457093 0.000125999 12 1 0.000026578 -0.000007811 0.000031620 13 1 0.000106572 -0.000121177 -0.000293441 14 6 0.000025137 0.000022963 -0.000061701 15 1 0.000013987 -0.000006058 -0.000034706 16 1 -0.000011178 0.000025479 -0.000011876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457093 RMS 0.000171377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 11.94010 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531872 0.046521 0.280742 2 1 0 -1.719890 0.001759 1.340657 3 6 0 -1.982193 1.066015 -0.418493 4 1 0 -2.539715 1.862446 0.036494 5 1 0 -1.808361 1.149705 -1.475869 6 6 0 -0.727448 -1.099655 -0.278027 7 1 0 -0.698860 -1.044861 -1.360982 8 1 0 -1.203124 -2.038683 -0.009260 9 6 0 1.531999 0.042102 -0.280745 10 1 0 1.719888 -0.003272 -1.340657 11 6 0 1.985247 1.060348 0.418420 12 1 0 2.545053 1.855142 -0.036622 13 1 0 1.811655 1.144608 1.475790 14 6 0 0.724287 -1.101720 0.278102 15 1 0 0.695857 -1.046770 1.361054 16 1 0 1.197265 -2.042129 0.009400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315708 2.072693 0.000000 4 H 2.091169 2.415597 1.073380 0.000000 5 H 2.092640 3.042766 1.074833 1.824862 0.000000 6 C 1.507660 2.195038 2.506840 3.486729 2.768180 7 H 2.140159 3.071932 2.644055 3.714043 2.461770 8 H 2.130786 2.500545 3.227007 4.124000 3.561330 9 C 3.114899 3.633918 3.662912 4.471370 3.716599 10 H 3.633917 4.361369 3.962217 4.849914 3.714320 11 C 3.662912 3.962218 4.054755 4.611346 4.241200 12 H 4.471370 4.849914 4.611346 5.085299 4.639104 13 H 3.716600 3.714321 4.241200 4.639105 4.670850 14 C 2.531545 2.884561 3.536857 4.415695 3.815709 15 H 2.706499 2.633565 3.847416 4.548288 4.375356 16 H 3.447357 3.802567 4.466834 5.404762 4.628997 6 7 8 9 10 6 C 0.000000 7 H 1.084717 0.000000 8 H 1.086406 1.751889 0.000000 9 C 2.531545 2.706499 3.447357 0.000000 10 H 2.884561 2.633565 3.802567 1.077393 0.000000 11 C 3.536858 3.847416 4.466835 1.315708 2.072693 12 H 4.415695 4.548288 5.404763 2.091169 2.415597 13 H 3.815709 4.375356 4.628997 2.092640 3.042766 14 C 1.554612 2.171446 2.162265 1.507660 2.195038 15 H 2.171446 3.058549 2.543183 2.140159 3.071933 16 H 2.162265 2.543183 2.400465 2.130786 2.500545 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074833 1.824862 0.000000 14 C 2.506840 3.486729 2.768180 0.000000 15 H 2.644055 3.714043 2.461770 1.084717 0.000000 16 H 3.227007 4.123999 3.561329 1.086406 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3464918 2.3772405 1.8648970 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8423040867 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) = -231.691333100 A.U. after 10 cycles Convg = 0.2416D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.50D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114493 0.000429328 -0.000082099 2 1 0.000069736 0.000100149 -0.000300252 3 6 -0.000189814 -0.000445364 -0.000110565 4 1 -0.000023404 -0.000007857 -0.000032601 5 1 -0.000095862 -0.000114718 0.000308052 6 6 -0.000024626 0.000016920 0.000058485 7 1 -0.000013757 -0.000005664 0.000037617 8 1 0.000012758 0.000027748 0.000010134 9 6 0.000115725 0.000428998 0.000082069 10 1 -0.000069448 0.000100369 0.000300240 11 6 0.000188535 -0.000445896 0.000110597 12 1 0.000023381 -0.000007922 0.000032602 13 1 0.000095531 -0.000115013 -0.000308040 14 6 0.000024675 0.000016845 -0.000058487 15 1 0.000013741 -0.000005706 -0.000037617 16 1 -0.000012678 0.000027783 -0.000010137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445896 RMS 0.000168537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31460 NET REACTION COORDINATE UP TO THIS POINT = 12.25470 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528688 0.054298 0.280581 2 1 0 -1.693663 0.028185 1.344953 3 6 0 -2.003031 1.056270 -0.428072 4 1 0 -2.557683 1.856542 0.023641 5 1 0 -1.852953 1.121017 -1.490446 6 6 0 -0.728665 -1.097009 -0.274041 7 1 0 -0.706094 -1.049717 -1.357541 8 1 0 -1.204720 -2.033364 0.003622 9 6 0 1.528838 0.049889 -0.280585 10 1 0 1.693736 0.023229 -1.344955 11 6 0 2.006056 1.050543 0.428000 12 1 0 2.563004 1.849187 -0.023768 13 1 0 1.856165 1.115794 1.490369 14 6 0 0.725512 -1.099078 0.274117 15 1 0 0.703076 -1.051647 1.357614 16 1 0 1.198876 -2.036816 -0.003482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315728 2.072748 0.000000 4 H 2.091155 2.415633 1.073368 0.000000 5 H 2.092743 3.042883 1.074873 1.824856 0.000000 6 C 1.507697 2.195091 2.506860 3.486744 2.768267 7 H 2.139850 3.072563 2.642185 3.712464 2.458666 8 H 2.130727 2.507633 3.220171 4.118528 3.550009 9 C 3.108599 3.609342 3.675412 4.478415 3.748011 10 H 3.609342 4.325517 3.946382 4.827904 3.715549 11 C 3.675412 3.946383 4.099472 4.651973 4.310145 12 H 4.478415 4.827904 4.651973 5.120912 4.709782 13 H 3.748011 3.715550 4.310145 4.709783 4.758449 14 C 2.532140 2.875729 3.547329 4.424680 3.832881 15 H 2.713648 2.628794 3.867171 4.568326 4.400591 16 H 3.448631 3.801221 4.472099 5.410240 4.636445 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.086502 1.751843 0.000000 9 C 2.532140 2.713648 3.448631 0.000000 10 H 2.875729 2.628794 3.801221 1.077397 0.000000 11 C 3.547329 3.867171 4.472099 1.315728 2.072748 12 H 4.424680 4.568326 5.410241 2.091155 2.415633 13 H 3.832882 4.400591 4.636446 2.092743 3.042883 14 C 1.554063 2.171230 2.161447 1.507697 2.195091 15 H 2.171230 3.059057 2.537075 2.139850 3.072563 16 H 2.161447 2.537075 2.403609 2.130727 2.507633 11 12 13 14 15 11 C 0.000000 12 H 1.073368 0.000000 13 H 1.074873 1.824856 0.000000 14 C 2.506860 3.486744 2.768267 0.000000 15 H 2.642185 3.712464 2.458666 1.084767 0.000000 16 H 3.220171 4.118528 3.550009 1.086502 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3891936 2.3507689 1.8545502 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6824829143 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) = -231.691404951 A.U. after 10 cycles Convg = 0.2492D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-15 1.52D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122697 0.000419840 -0.000087251 2 1 0.000061270 0.000093171 -0.000312224 3 6 -0.000153188 -0.000433593 -0.000093003 4 1 -0.000020611 -0.000008048 -0.000032892 5 1 -0.000083726 -0.000107310 0.000320719 6 6 -0.000023550 0.000012031 0.000053809 7 1 -0.000013123 -0.000005006 0.000039597 8 1 0.000013906 0.000029403 0.000008089 9 6 0.000123901 0.000419488 0.000087222 10 1 -0.000061002 0.000093367 0.000312215 11 6 0.000151943 -0.000434023 0.000093034 12 1 0.000020587 -0.000008105 0.000032892 13 1 0.000083417 -0.000107572 -0.000320709 14 6 0.000023585 0.000011959 -0.000053810 15 1 0.000013109 -0.000005046 -0.000039597 16 1 -0.000013822 0.000029443 -0.000008091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434023 RMS 0.000165631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 12.56897 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525420 0.062285 0.280045 2 1 0 -1.667361 0.055334 1.348024 3 6 0 -2.023688 1.046302 -0.437343 4 1 0 -2.575440 1.850547 0.010823 5 1 0 -1.897324 1.091574 -1.503835 6 6 0 -0.729861 -1.094334 -0.270065 7 1 0 -0.713297 -1.054810 -1.354029 8 1 0 -1.206303 -2.027853 0.016693 9 6 0 1.525593 0.057885 -0.280049 10 1 0 1.667513 0.050453 -1.348027 11 6 0 2.026685 1.040517 0.437271 12 1 0 2.580744 1.843143 -0.010950 13 1 0 1.900451 1.086225 1.503760 14 6 0 0.726716 -1.096407 0.270140 15 1 0 0.710265 -1.056760 1.354101 16 1 0 1.200475 -2.031310 -0.016553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 H 2.091149 2.415678 1.073356 0.000000 5 H 2.092839 3.042987 1.074906 1.824848 0.000000 6 C 1.507747 2.195188 2.506849 3.486744 2.768276 7 H 2.139542 3.073068 2.640475 3.710997 2.455876 8 H 2.130697 2.514893 3.213207 4.112975 3.538410 9 C 3.102000 3.584073 3.687696 4.485166 3.779222 10 H 3.584073 4.288367 3.930143 4.805149 3.717024 11 C 3.687697 3.930143 4.143731 4.692288 4.378167 12 H 4.485166 4.805150 4.692288 5.156236 4.779817 13 H 3.779223 3.717025 4.378167 4.779817 4.844455 14 C 2.532742 2.867044 3.557591 4.433511 3.849654 15 H 2.721056 2.624861 3.886727 4.588321 4.425230 16 H 3.449871 3.800083 4.477051 5.415450 4.643358 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 H 1.086593 1.751784 0.000000 9 C 2.532742 2.721056 3.449871 0.000000 10 H 2.867044 2.624861 3.800083 1.077392 0.000000 11 C 3.557592 3.886727 4.477051 1.315753 2.072805 12 H 4.433511 4.588321 5.415450 2.091149 2.415678 13 H 3.849654 4.425230 4.643358 2.092839 3.042987 14 C 1.553526 2.171011 2.160645 1.507747 2.195188 15 H 2.171011 3.059493 2.530793 2.139542 3.073068 16 H 2.160645 2.530793 2.407010 2.130697 2.514893 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074906 1.824848 0.000000 14 C 2.506849 3.486744 2.768276 0.000000 15 H 2.640475 3.710997 2.455876 1.084811 0.000000 16 H 3.213207 4.112974 3.538410 1.086593 1.751784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4341965 2.3250238 1.8442505 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5294461439 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) = -231.691470416 A.U. after 10 cycles Convg = 0.2501D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 4.05D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-15 1.54D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131472 0.000406130 -0.000091755 2 1 0.000051444 0.000084605 -0.000319980 3 6 -0.000115842 -0.000418031 -0.000073654 4 1 -0.000017981 -0.000008182 -0.000032392 5 1 -0.000070329 -0.000098208 0.000329185 6 6 -0.000021872 0.000007946 0.000047765 7 1 -0.000012119 -0.000004099 0.000040512 8 1 0.000014634 0.000030271 0.000005806 9 6 0.000132637 0.000405755 0.000091727 10 1 -0.000051200 0.000084774 0.000319972 11 6 0.000114642 -0.000418355 0.000073683 12 1 0.000017958 -0.000008231 0.000032392 13 1 0.000070047 -0.000098432 -0.000329176 14 6 0.000021895 0.000007880 -0.000047766 15 1 0.000012107 -0.000004137 -0.000040512 16 1 -0.000014547 0.000030313 -0.000005808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418355 RMS 0.000161583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 12.88320 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522139 0.070445 0.279114 2 1 0 -1.641116 0.083076 1.349830 3 6 0 -2.044257 1.036102 -0.446277 4 1 0 -2.593151 1.844388 -0.001914 5 1 0 -1.941508 1.061458 -1.515989 6 6 0 -0.731021 -1.091588 -0.266144 7 1 0 -0.720388 -1.060015 -1.350483 8 1 0 -1.207846 -2.022138 0.029805 9 6 0 1.522335 0.066054 -0.279119 10 1 0 1.641348 0.078270 -1.349836 11 6 0 2.047224 1.030258 0.446206 12 1 0 2.598437 1.836934 0.001788 13 1 0 1.944548 1.055983 1.515916 14 6 0 0.727884 -1.093665 0.266219 15 1 0 0.717341 -1.061987 1.350556 16 1 0 1.202035 -2.025600 -0.029665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315786 2.072868 0.000000 4 H 2.091152 2.415740 1.073344 0.000000 5 H 2.092934 3.043088 1.074934 1.824839 0.000000 6 C 1.507812 2.195332 2.506811 3.486732 2.768213 7 H 2.139237 3.073450 2.638925 3.709641 2.453401 8 H 2.130689 2.522324 3.206099 4.107322 3.526514 9 C 3.095234 3.558257 3.699934 4.491830 3.810366 10 H 3.558257 4.250034 3.913763 4.781949 3.719021 11 C 3.699934 3.913763 4.187693 4.732514 4.445353 12 H 4.491830 4.781950 4.732514 5.191594 4.849341 13 H 3.810366 3.719022 4.445353 4.849341 4.928885 14 C 2.533362 2.858512 3.567677 4.442220 3.866067 15 H 2.728674 2.621734 3.906022 4.608204 4.449222 16 H 3.451068 3.799083 4.481740 5.420425 4.649833 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086678 1.751711 0.000000 9 C 2.533362 2.728674 3.451068 0.000000 10 H 2.858512 2.621734 3.799083 1.077380 0.000000 11 C 3.567677 3.906022 4.481740 1.315786 2.072868 12 H 4.442220 4.608204 5.420425 2.091152 2.415740 13 H 3.866067 4.449222 4.649833 2.092934 3.043088 14 C 1.553003 2.170795 2.159862 1.507812 2.195332 15 H 2.170795 3.059851 2.524406 2.139237 3.073450 16 H 2.159862 2.524406 2.410617 2.130689 2.522324 11 12 13 14 15 11 C 0.000000 12 H 1.073344 0.000000 13 H 1.074934 1.824839 0.000000 14 C 2.506811 3.486732 2.768213 0.000000 15 H 2.638925 3.709641 2.453401 1.084851 0.000000 16 H 3.206099 4.107322 3.526514 1.086678 1.751711 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4817889 2.2998278 1.8339159 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3813833036 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) = -231.691528642 A.U. after 10 cycles Convg = 0.2468D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.54D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141988 0.000389981 -0.000095819 2 1 0.000040490 0.000074880 -0.000325723 3 6 -0.000074774 -0.000399936 -0.000051937 4 1 -0.000015312 -0.000008156 -0.000031168 5 1 -0.000055732 -0.000087881 0.000335892 6 6 -0.000019668 0.000003997 0.000040341 7 1 -0.000010795 -0.000002977 0.000040632 8 1 0.000015063 0.000030467 0.000003248 9 6 0.000143106 0.000389577 0.000095792 10 1 -0.000040275 0.000075018 0.000325717 11 6 0.000073626 -0.000400145 0.000051965 12 1 0.000015289 -0.000008198 0.000031168 13 1 0.000055479 -0.000088063 -0.000335885 14 6 0.000019679 0.000003938 -0.000040341 15 1 0.000010786 -0.000003011 -0.000040632 16 1 -0.000014976 0.000030510 -0.000003250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400145 RMS 0.000157176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 13.19739 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518929 0.078733 0.277775 2 1 0 -1.615107 0.111249 1.350340 3 6 0 -2.064811 1.025670 -0.454838 4 1 0 -2.610975 1.837987 -0.014507 5 1 0 -1.985488 1.030783 -1.526853 6 6 0 -0.732128 -1.088727 -0.262333 7 1 0 -0.727273 -1.065199 -1.346954 8 1 0 -1.209323 -2.016212 0.042787 9 6 0 1.519149 0.074351 -0.277780 10 1 0 1.615419 0.106518 -1.350348 11 6 0 2.067748 1.019768 0.454768 12 1 0 2.616243 1.830482 0.014381 13 1 0 1.988440 1.025182 1.526782 14 6 0 0.728998 -1.090807 0.262408 15 1 0 0.724212 -1.067190 1.347027 16 1 0 1.203528 -2.019679 -0.042648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315826 2.072937 0.000000 4 H 2.091165 2.415820 1.073334 0.000000 5 H 2.093026 3.043183 1.074958 1.824829 0.000000 6 C 1.507891 2.195521 2.506747 3.486709 2.768076 7 H 2.138934 3.073707 2.637539 3.708400 2.451246 8 H 2.130697 2.529911 3.198834 4.101556 3.514311 9 C 3.088459 3.532095 3.712294 4.498627 3.841539 10 H 3.532095 4.210705 3.897547 4.758662 3.721821 11 C 3.712294 3.897547 4.231485 4.772856 4.511725 12 H 4.498627 4.758662 4.772856 5.227303 4.918419 13 H 3.841539 3.721821 4.511725 4.918419 5.011668 14 C 2.534016 2.850151 3.577609 4.450836 3.882142 15 H 2.736443 2.619378 3.924975 4.627883 4.472487 16 H 3.452213 3.798155 4.486212 5.425202 4.655965 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751622 0.000000 9 C 2.534016 2.736443 3.452213 0.000000 10 H 2.850151 2.619378 3.798155 1.077360 0.000000 11 C 3.577609 3.924975 4.486212 1.315826 2.072937 12 H 4.450836 4.627883 5.425202 2.091165 2.415820 13 H 3.882142 4.472487 4.655965 2.093026 3.043183 14 C 1.552497 2.170582 2.159096 1.507891 2.195521 15 H 2.170582 3.060122 2.517984 2.138934 3.073707 16 H 2.159096 2.517984 2.414366 2.130697 2.529911 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506747 3.486709 2.768076 0.000000 15 H 2.637539 3.708400 2.451246 1.084887 0.000000 16 H 3.198834 4.101556 3.514311 1.086758 1.751622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5322548 2.2750242 1.8234725 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2367014004 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) = -231.691578459 A.U. after 10 cycles Convg = 0.2505D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.96D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-15 1.53D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153849 0.000370430 -0.000099036 2 1 0.000028472 0.000063974 -0.000328349 3 6 -0.000028745 -0.000378029 -0.000027729 4 1 -0.000012454 -0.000007852 -0.000029073 5 1 -0.000039875 -0.000076248 0.000339748 6 6 -0.000016940 -0.000000113 0.000031496 7 1 -0.000009147 -0.000001690 0.000039814 8 1 0.000015131 0.000029839 0.000000466 9 6 0.000154911 0.000369993 0.000099011 10 1 -0.000028288 0.000064078 0.000328344 11 6 0.000027659 -0.000378108 0.000027756 12 1 0.000012431 -0.000007886 0.000029074 13 1 0.000039656 -0.000076385 -0.000339742 14 6 0.000016940 -0.000000164 -0.000031496 15 1 0.000009142 -0.000001719 -0.000039814 16 1 -0.000015045 0.000029882 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378108 RMS 0.000152189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 13.51164 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515889 0.087098 0.276011 2 1 0 -1.589542 0.139671 1.349536 3 6 0 -2.085450 1.014999 -0.462989 4 1 0 -2.629112 1.831248 -0.026878 5 1 0 -2.029257 0.999673 -1.536386 6 6 0 -0.733159 -1.085694 -0.258698 7 1 0 -0.733835 -1.070196 -1.343505 8 1 0 -1.210704 -2.010072 0.055435 9 6 0 1.516133 0.082726 -0.276017 10 1 0 1.589936 0.135013 -1.349545 11 6 0 2.088356 1.009038 0.462919 12 1 0 2.634360 1.823692 0.026753 13 1 0 2.032119 0.993947 1.536317 14 6 0 0.730039 -1.087777 0.258773 15 1 0 0.730759 -1.072207 1.343578 16 1 0 1.204927 -2.013544 -0.055296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077331 0.000000 3 C 1.315873 2.073010 0.000000 4 H 2.091188 2.415917 1.073323 0.000000 5 H 2.093113 3.043270 1.074976 1.824817 0.000000 6 C 1.507986 2.195752 2.506658 3.486679 2.767871 7 H 2.138638 3.073838 2.636325 3.707284 2.449424 8 H 2.130707 2.537638 3.191394 4.095656 3.501783 9 C 3.081868 3.505835 3.724982 4.505824 3.872868 10 H 3.505835 4.170628 3.881858 4.735719 3.725735 11 C 3.724982 3.881858 4.275278 4.813568 4.577340 12 H 4.505824 4.735719 4.813568 5.263750 4.987156 13 H 3.872868 3.725735 4.577340 4.987156 5.092771 14 C 2.534723 2.841980 3.587420 4.459394 3.897916 15 H 2.744288 2.617724 3.943494 4.647250 4.494949 16 H 3.453303 3.797228 4.490531 5.429833 4.661871 6 7 8 9 10 6 C 0.000000 7 H 1.084918 0.000000 8 H 1.086831 1.751514 0.000000 9 C 2.534723 2.744288 3.453303 0.000000 10 H 2.841980 2.617724 3.797228 1.077331 0.000000 11 C 3.587420 3.943494 4.490531 1.315873 2.073010 12 H 4.459394 4.647250 5.429833 2.091188 2.415917 13 H 3.897916 4.494949 4.661871 2.093113 3.043270 14 C 1.552008 2.170375 2.158345 1.507986 2.195752 15 H 2.170375 3.060303 2.511610 2.138638 3.073838 16 H 2.158345 2.511610 2.418170 2.130707 2.537638 11 12 13 14 15 11 C 0.000000 12 H 1.073323 0.000000 13 H 1.074976 1.824817 0.000000 14 C 2.506658 3.486679 2.767871 0.000000 15 H 2.636325 3.707284 2.449424 1.084918 0.000000 16 H 3.191394 4.095656 3.501783 1.086831 1.751514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5859460 2.2504244 1.8128314 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0934136002 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) = -231.691618512 A.U. after 10 cycles Convg = 0.2640D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-10 3.88D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-15 1.51D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166810 0.000347478 -0.000101208 2 1 0.000015536 0.000052064 -0.000327288 3 6 0.000023640 -0.000351890 -0.000000951 4 1 -0.000009258 -0.000007127 -0.000025982 5 1 -0.000022781 -0.000063424 0.000340241 6 6 -0.000013760 -0.000004745 0.000021428 7 1 -0.000007206 -0.000000331 0.000037905 8 1 0.000014757 0.000028213 -0.000002419 9 6 0.000167807 0.000347004 0.000101184 10 1 -0.000015387 0.000052130 0.000327283 11 6 -0.000024651 -0.000351820 0.000000976 12 1 0.000009237 -0.000007152 0.000025983 13 1 0.000022599 -0.000063513 -0.000340236 14 6 0.000013747 -0.000004786 -0.000021428 15 1 0.000007205 -0.000000354 -0.000037905 16 1 -0.000014676 0.000028256 0.000002417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351890 RMS 0.000146850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 13.82603 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513157 0.095472 0.273810 2 1 0 -1.564720 0.168085 1.347416 3 6 0 -2.106299 1.004083 -0.470680 4 1 0 -2.647826 1.824037 -0.038910 5 1 0 -2.072791 0.968305 -1.544550 6 6 0 -0.734087 -1.082415 -0.255334 7 1 0 -0.739905 -1.074779 -1.340236 8 1 0 -1.211951 -2.003719 0.067456 9 6 0 1.513425 0.091107 -0.273816 10 1 0 1.565197 0.163498 -1.347427 11 6 0 2.109173 0.998063 0.470611 12 1 0 2.653053 1.816429 0.038785 13 1 0 2.075563 0.962455 1.544483 14 6 0 0.730976 -1.084501 0.255408 15 1 0 0.736815 -1.076807 1.340310 16 1 0 1.206192 -2.007196 -0.067318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077293 0.000000 3 C 1.315924 2.073082 0.000000 4 H 2.091221 2.416029 1.073313 0.000000 5 H 2.093194 3.043345 1.074988 1.824800 0.000000 6 C 1.508098 2.196020 2.506553 3.486646 2.767608 7 H 2.138352 3.073841 2.635304 3.706312 2.447963 8 H 2.130706 2.545481 3.183759 4.089593 3.488916 9 C 3.075729 3.479841 3.738272 4.513783 3.904508 10 H 3.479841 4.130203 3.867188 4.713721 3.731156 11 C 3.738272 3.867188 4.319290 4.854986 4.642260 12 H 4.513783 4.713721 4.854986 5.301454 5.055676 13 H 3.904508 3.731156 4.642260 5.055676 5.172137 14 C 2.535509 2.834020 3.597153 4.467943 3.913434 15 H 2.752096 2.616653 3.961449 4.666148 4.516501 16 H 3.454336 3.796218 4.494785 5.434391 4.667713 6 7 8 9 10 6 C 0.000000 7 H 1.084944 0.000000 8 H 1.086898 1.751386 0.000000 9 C 2.535509 2.752096 3.454336 0.000000 10 H 2.834020 2.616653 3.796218 1.077293 0.000000 11 C 3.597153 3.961449 4.494785 1.315924 2.073082 12 H 4.467943 4.666148 5.434391 2.091221 2.416029 13 H 3.913434 4.516501 4.667713 2.093194 3.043345 14 C 1.551539 2.170176 2.157603 1.508098 2.196020 15 H 2.170176 3.060397 2.505396 2.138352 3.073841 16 H 2.157603 2.505396 2.421898 2.130706 2.545481 11 12 13 14 15 11 C 0.000000 12 H 1.073313 0.000000 13 H 1.074988 1.824800 0.000000 14 C 2.506553 3.486646 2.767608 0.000000 15 H 2.635304 3.706312 2.447963 1.084944 0.000000 16 H 3.183759 4.089593 3.488916 1.086898 1.751386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6433150 2.2257885 1.8018791 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9489655375 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) = -231.691647304 A.U. after 10 cycles Convg = 0.2814D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.67D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.79D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-15 1.49D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179902 0.000321037 -0.000102245 2 1 0.000001989 0.000039473 -0.000320881 3 6 0.000083544 -0.000320859 0.000028340 4 1 -0.000005539 -0.000005788 -0.000021679 5 1 -0.000004606 -0.000049626 0.000335702 6 6 -0.000010277 -0.000010284 0.000010647 7 1 -0.000005030 0.000000916 0.000034586 8 1 0.000013766 0.000025282 -0.000005133 9 6 0.000180822 0.000320525 0.000102224 10 1 -0.000001875 0.000039501 0.000320878 11 6 -0.000084465 -0.000320620 -0.000028318 12 1 0.000005522 -0.000005803 0.000021679 13 1 0.000004463 -0.000049662 -0.000335698 14 6 0.000010248 -0.000010314 -0.000010646 15 1 0.000005033 0.000000899 -0.000034586 16 1 -0.000013693 0.000025322 0.000005131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335702 RMS 0.000141312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 14.14039 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510942 0.103738 0.271152 2 1 0 -1.541125 0.196073 1.344005 3 6 0 -2.127513 0.992926 -0.477836 4 1 0 -2.667482 1.816163 -0.050407 5 1 0 -2.115989 0.936988 -1.551307 6 6 0 -0.734863 -1.078779 -0.252396 7 1 0 -0.745204 -1.078591 -1.337312 8 1 0 -1.213007 -1.997172 0.078380 9 6 0 1.511234 0.099380 -0.271159 10 1 0 1.541681 0.191554 -1.344018 11 6 0 2.130356 0.986845 0.477768 12 1 0 2.672687 1.808498 0.050282 13 1 0 2.118671 0.931015 1.551243 14 6 0 0.731762 -1.080867 0.252470 15 1 0 0.742104 -1.080634 1.337386 16 1 0 1.207267 -2.000652 -0.078243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077242 0.000000 3 C 1.315978 2.073146 0.000000 4 H 2.091264 2.416145 1.073304 0.000000 5 H 2.093262 3.043396 1.074989 1.824773 0.000000 6 C 1.508227 2.196316 2.506444 3.486618 2.767309 7 H 2.138086 3.073714 2.634513 3.705519 2.446917 8 H 2.130669 2.553388 3.175907 4.083333 3.475709 9 C 3.070451 3.454707 3.752549 4.523024 3.936637 10 H 3.454707 4.090133 3.854278 4.693596 3.738608 11 C 3.752549 3.854278 4.363791 4.897549 4.706493 12 H 4.523024 4.693596 4.897549 5.341124 5.124064 13 H 3.936637 3.738608 4.706493 5.124064 5.249591 14 C 2.536407 2.826312 3.606858 4.476537 3.928745 15 H 2.759676 2.615943 3.978616 4.684301 4.536964 16 H 3.455314 3.795003 4.499105 5.438983 4.673722 6 7 8 9 10 6 C 0.000000 7 H 1.084965 0.000000 8 H 1.086959 1.751232 0.000000 9 C 2.536407 2.759676 3.455314 0.000000 10 H 2.826312 2.615943 3.795003 1.077242 0.000000 11 C 3.606858 3.978616 4.499105 1.315978 2.073146 12 H 4.476537 4.684301 5.438983 2.091264 2.416145 13 H 3.928745 4.536964 4.673722 2.093262 3.043396 14 C 1.551090 2.169986 2.156860 1.508227 2.196316 15 H 2.169986 3.060408 2.499519 2.138086 3.073714 16 H 2.156860 2.499519 2.425338 2.130669 2.553388 11 12 13 14 15 11 C 0.000000 12 H 1.073304 0.000000 13 H 1.074989 1.824773 0.000000 14 C 2.506444 3.486618 2.767309 0.000000 15 H 2.634513 3.705519 2.446917 1.084965 0.000000 16 H 3.175907 4.083333 3.475709 1.086959 1.751232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7049287 2.2008066 1.7904677 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7999291595 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) = -231.691663288 A.U. after 10 cycles Convg = 0.2977D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.71D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-15 1.47D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190715 0.000290890 -0.000102148 2 1 -0.000011493 0.000026845 -0.000305799 3 6 0.000151781 -0.000283798 0.000059732 4 1 -0.000000984 -0.000003591 -0.000015868 5 1 0.000014180 -0.000035308 0.000322682 6 6 -0.000006834 -0.000017255 0.000000313 7 1 -0.000002764 0.000001699 0.000029342 8 1 0.000011857 0.000020568 -0.000007130 9 6 0.000191550 0.000290348 0.000102128 10 1 0.000011570 0.000026832 0.000305796 11 6 -0.000152595 -0.000283365 -0.000059713 12 1 0.000000973 -0.000003593 0.000015868 13 1 -0.000014282 -0.000035289 -0.000322680 14 6 0.000006785 -0.000017275 -0.000000312 15 1 0.000002769 0.000001689 -0.000029342 16 1 -0.000011798 0.000020602 0.000007129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322682 RMS 0.000135493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510453 0.104035 0.270983 2 1 0 -1.539981 0.197242 1.343381 3 6 0 -2.127012 0.992847 -0.477833 4 1 0 -2.666423 1.816585 -0.050709 5 1 0 -2.116096 0.936021 -1.550854 6 6 0 -0.734929 -1.078998 -0.252190 7 1 0 -0.745574 -1.079300 -1.337067 8 1 0 -1.213169 -1.997094 0.079145 9 6 0 1.510746 0.099678 -0.270990 10 1 0 1.540541 0.192727 -1.343395 11 6 0 2.129854 0.986768 0.477765 12 1 0 2.671628 1.808924 0.050585 13 1 0 2.118775 0.930047 1.550790 14 6 0 0.731828 -1.081086 0.252265 15 1 0 0.742472 -1.081344 1.337141 16 1 0 1.207429 -2.000575 -0.079008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076847 0.000000 3 C 1.315620 2.072297 0.000000 4 H 2.091072 2.415498 1.073286 0.000000 5 H 2.092389 3.042088 1.074580 1.824469 0.000000 6 C 1.508215 2.196075 2.506262 3.486497 2.766668 7 H 2.138023 3.073344 2.634472 3.705472 2.446539 8 H 2.130709 2.553470 3.175702 4.083253 3.474959 9 C 3.069429 3.452918 3.751508 4.521618 3.935924 10 H 3.452918 4.087591 3.852315 4.691108 3.737180 11 C 3.751508 3.852315 4.362810 4.896136 4.705950 12 H 4.521617 4.691108 4.896136 5.339017 5.123365 13 H 3.935924 3.737180 4.705950 5.123365 5.249225 14 C 2.536274 2.825911 3.606551 4.476204 3.928184 15 H 2.759980 2.616183 3.978736 4.684516 4.536705 16 H 3.455250 3.794977 4.498681 5.438588 4.672873 6 7 8 9 10 6 C 0.000000 7 H 1.084929 0.000000 8 H 1.086921 1.751185 0.000000 9 C 2.536274 2.759980 3.455250 0.000000 10 H 2.825911 2.616183 3.794977 1.076846 0.000000 11 C 3.606551 3.978736 4.498681 1.315620 2.072297 12 H 4.476204 4.684516 5.438587 2.091071 2.415498 13 H 3.928184 4.536705 4.672873 2.092390 3.042088 14 C 1.551082 2.169953 2.156862 1.508215 2.196075 15 H 2.169953 3.060340 2.499136 2.138023 3.073344 16 H 2.156862 2.499136 2.425761 2.130709 2.553470 11 12 13 14 15 11 C 0.000000 12 H 1.073286 0.000000 13 H 1.074580 1.824469 0.000000 14 C 2.506262 3.486497 2.766668 0.000000 15 H 2.634472 3.705472 2.446539 1.084929 0.000000 16 H 3.175702 4.083253 3.474959 1.086921 1.751185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7050793 2.2018813 1.7910128 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8301385056 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) = -231.691664249 A.U. after 8 cycles Convg = 0.2404D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-10 3.71D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-15 1.47D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004071 0.000016803 -0.000006375 2 1 0.000004148 0.000005026 -0.000000767 3 6 -0.000042520 -0.000024609 -0.000016399 4 1 -0.000004340 0.000000011 -0.000001327 5 1 -0.000007557 -0.000005574 0.000000914 6 6 -0.000001551 0.000007731 0.000005682 7 1 -0.000000904 -0.000000593 0.000000684 8 1 -0.000000109 0.000001273 0.000001786 9 6 -0.000004022 0.000016813 0.000006452 10 1 -0.000004132 0.000005043 0.000000701 11 6 0.000042292 -0.000024976 0.000016730 12 1 0.000004493 0.000000231 0.000001210 13 1 0.000007541 -0.000005587 -0.000001137 14 6 0.000001573 0.000007732 -0.000005672 15 1 0.000000903 -0.000000594 -0.000000695 16 1 0.000000114 0.000001269 -0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042520 RMS 0.000011693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0000813733 Magnitude of analytic gradient = 0.0000810145 Magnitude of difference = 0.0000019983 Angle between gradients (degrees)= 1.3873 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31495 NET REACTION COORDINATE UP TO THIS POINT = 14.45534 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000817 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 0.31437 3 -0.00461 0.62864 4 -0.00960 0.94290 5 -0.01546 1.25714 6 -0.02161 1.57136 7 -0.02762 1.88556 8 -0.03319 2.19970 9 -0.03818 2.51375 10 -0.04251 2.82768 11 -0.04626 3.14161 12 -0.04952 3.45565 13 -0.05237 3.76983 14 -0.05489 4.08410 15 -0.05710 4.39839 16 -0.05906 4.71270 17 -0.06078 5.02702 18 -0.06229 5.34134 19 -0.06363 5.65566 20 -0.06480 5.96998 21 -0.06583 6.28431 22 -0.06674 6.59862 23 -0.06753 6.91296 24 -0.06823 7.22731 25 -0.06883 7.54166 26 -0.06935 7.85599 27 -0.06980 8.17033 28 -0.07018 8.48461 29 -0.07050 8.79890 30 -0.07076 9.11313 31 -0.07098 9.42728 32 -0.07117 9.74135 33 -0.07132 10.05535 34 -0.07145 10.36932 35 -0.07156 10.68346 36 -0.07167 10.99765 37 -0.07176 11.31183 38 -0.07185 11.62598 39 -0.07193 11.94010 40 -0.07201 12.25470 41 -0.07208 12.56897 42 -0.07215 12.88320 43 -0.07221 13.19739 44 -0.07226 13.51164 45 -0.07230 13.82603 46 -0.07233 14.14039 47 -0.07234 14.45534 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510453 0.104035 0.270983 2 1 0 -1.539981 0.197242 1.343381 3 6 0 -2.127012 0.992847 -0.477833 4 1 0 -2.666423 1.816585 -0.050709 5 1 0 -2.116096 0.936021 -1.550854 6 6 0 -0.734929 -1.078998 -0.252190 7 1 0 -0.745574 -1.079300 -1.337067 8 1 0 -1.213169 -1.997094 0.079145 9 6 0 1.510746 0.099678 -0.270990 10 1 0 1.540541 0.192727 -1.343395 11 6 0 2.129854 0.986768 0.477765 12 1 0 2.671628 1.808924 0.050585 13 1 0 2.118775 0.930047 1.550790 14 6 0 0.731828 -1.081086 0.252265 15 1 0 0.742472 -1.081344 1.337141 16 1 0 1.207429 -2.000575 -0.079008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076847 0.000000 3 C 1.315620 2.072297 0.000000 4 H 2.091072 2.415498 1.073286 0.000000 5 H 2.092389 3.042088 1.074580 1.824469 0.000000 6 C 1.508215 2.196075 2.506262 3.486497 2.766668 7 H 2.138023 3.073344 2.634472 3.705472 2.446539 8 H 2.130709 2.553470 3.175702 4.083253 3.474959 9 C 3.069429 3.452918 3.751508 4.521618 3.935924 10 H 3.452918 4.087591 3.852315 4.691108 3.737180 11 C 3.751508 3.852315 4.362810 4.896136 4.705950 12 H 4.521617 4.691108 4.896136 5.339017 5.123365 13 H 3.935924 3.737180 4.705950 5.123365 5.249225 14 C 2.536274 2.825911 3.606551 4.476204 3.928184 15 H 2.759980 2.616183 3.978736 4.684516 4.536705 16 H 3.455250 3.794977 4.498681 5.438588 4.672873 6 7 8 9 10 6 C 0.000000 7 H 1.084929 0.000000 8 H 1.086921 1.751185 0.000000 9 C 2.536274 2.759980 3.455250 0.000000 10 H 2.825911 2.616183 3.794977 1.076846 0.000000 11 C 3.606551 3.978736 4.498681 1.315620 2.072297 12 H 4.476204 4.684516 5.438587 2.091071 2.415498 13 H 3.928184 4.536705 4.672873 2.092390 3.042088 14 C 1.551082 2.169953 2.156862 1.508215 2.196075 15 H 2.169953 3.060340 2.499136 2.138023 3.073344 16 H 2.156862 2.499136 2.425761 2.130709 2.553470 11 12 13 14 15 11 C 0.000000 12 H 1.073286 0.000000 13 H 1.074580 1.824469 0.000000 14 C 2.506262 3.486497 2.766668 0.000000 15 H 2.634472 3.705472 2.446539 1.084929 0.000000 16 H 3.175702 4.083253 3.474959 1.086921 1.751185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7050793 2.2018813 1.7910128 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04810 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75845 -0.75501 -0.64690 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59836 -0.55395 -0.52316 -0.50032 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35771 Alpha virt. eigenvalues -- 0.19075 0.19597 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32492 0.33130 0.35813 0.36384 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43958 0.50101 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84700 0.90398 0.93233 Alpha virt. eigenvalues -- 0.94701 0.94796 1.01732 1.02437 1.05225 Alpha virt. eigenvalues -- 1.08840 1.09194 1.12127 1.12278 1.14939 Alpha virt. eigenvalues -- 1.19770 1.22973 1.27960 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35043 1.37237 1.40348 1.40373 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48756 1.62206 1.62850 1.65961 Alpha virt. eigenvalues -- 1.72734 1.77106 1.97781 2.18739 2.25876 Alpha virt. eigenvalues -- 2.48884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266846 0.398168 0.548920 -0.051152 -0.055036 0.267382 2 H 0.398168 0.461296 -0.040249 -0.002167 0.002329 -0.041281 3 C 0.548920 -0.040249 5.187321 0.396367 0.399967 -0.078367 4 H -0.051152 -0.002167 0.396367 0.467260 -0.021816 0.002629 5 H -0.055036 0.002329 0.399967 -0.021816 0.471944 -0.001972 6 C 0.267382 -0.041281 -0.078367 0.002629 -0.001972 5.458835 7 H -0.050447 0.002268 0.001949 0.000056 0.002360 0.391211 8 H -0.048755 -0.000203 0.000600 -0.000064 0.000077 0.387699 9 C 0.001659 0.000176 0.000718 0.000006 0.000031 -0.090592 10 H 0.000176 0.000018 0.000054 0.000001 0.000029 -0.000367 11 C 0.000718 0.000054 -0.000061 0.000005 0.000000 0.000824 12 H 0.000006 0.000001 0.000005 0.000000 0.000000 -0.000071 13 H 0.000031 0.000029 0.000000 0.000000 0.000000 0.000000 14 C -0.090592 -0.000367 0.000824 -0.000071 0.000000 0.248152 15 H -0.001295 0.001947 0.000086 0.000001 0.000004 -0.041211 16 H 0.003922 -0.000026 -0.000049 0.000001 0.000000 -0.044979 7 8 9 10 11 12 1 C -0.050447 -0.048755 0.001659 0.000176 0.000718 0.000006 2 H 0.002268 -0.000203 0.000176 0.000018 0.000054 0.000001 3 C 0.001949 0.000600 0.000718 0.000054 -0.000061 0.000005 4 H 0.000056 -0.000064 0.000006 0.000001 0.000005 0.000000 5 H 0.002360 0.000077 0.000031 0.000029 0.000000 0.000000 6 C 0.391211 0.387699 -0.090592 -0.000367 0.000824 -0.000071 7 H 0.500920 -0.023234 -0.001295 0.001947 0.000086 0.000001 8 H -0.023234 0.503916 0.003922 -0.000026 -0.000049 0.000001 9 C -0.001295 0.003922 5.266846 0.398168 0.548920 -0.051152 10 H 0.001947 -0.000026 0.398168 0.461296 -0.040249 -0.002167 11 C 0.000086 -0.000049 0.548920 -0.040249 5.187321 0.396367 12 H 0.000001 0.000001 -0.051152 -0.002167 0.396367 0.467260 13 H 0.000004 0.000000 -0.055036 0.002329 0.399967 -0.021816 14 C -0.041211 -0.044979 0.267382 -0.041281 -0.078367 0.002629 15 H 0.002906 -0.001246 -0.050447 0.002268 0.001949 0.000056 16 H -0.001246 -0.001428 -0.048755 -0.000203 0.000600 -0.000064 13 14 15 16 1 C 0.000031 -0.090592 -0.001295 0.003922 2 H 0.000029 -0.000367 0.001947 -0.000026 3 C 0.000000 0.000824 0.000086 -0.000049 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000000 0.000004 0.000000 6 C 0.000000 0.248152 -0.041211 -0.044979 7 H 0.000004 -0.041211 0.002906 -0.001246 8 H 0.000000 -0.044979 -0.001246 -0.001428 9 C -0.055036 0.267382 -0.050447 -0.048755 10 H 0.002329 -0.041281 0.002268 -0.000203 11 C 0.399967 -0.078367 0.001949 0.000600 12 H -0.021816 0.002629 0.000056 -0.000064 13 H 0.471944 -0.001972 0.002360 0.000077 14 C -0.001972 5.458835 0.391211 0.387699 15 H 0.002360 0.391211 0.500920 -0.023234 16 H 0.000077 0.387699 -0.023234 0.503916 Mulliken atomic charges: 1 1 C -0.190553 2 H 0.218008 3 C -0.418086 4 H 0.208945 5 H 0.202083 6 C -0.457891 7 H 0.213726 8 H 0.223768 9 C -0.190553 10 H 0.218008 11 C -0.418086 12 H 0.208945 13 H 0.202083 14 C -0.457891 15 H 0.213726 16 H 0.223768 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027455 3 C -0.007058 6 C -0.020397 9 C 0.027455 11 C -0.007058 14 C -0.020397 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.012566 2 H 0.013361 3 C -0.132775 4 H 0.032879 5 H 0.035479 6 C 0.101300 7 H -0.020466 8 H -0.042345 9 C 0.012566 10 H 0.013361 11 C -0.132775 12 H 0.032879 13 H 0.035479 14 C 0.101300 15 H -0.020466 16 H -0.042345 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025927 2 H 0.000000 3 C -0.064416 4 H 0.000000 5 H 0.000000 6 C 0.038489 7 H 0.000000 8 H 0.000000 9 C 0.025927 10 H 0.000000 11 C -0.064416 12 H 0.000000 13 H 0.000000 14 C 0.038489 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.6324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8337 YY= -38.3572 ZZ= -36.2950 XY= 0.0050 XZ= -0.1904 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0051 YY= 0.4715 ZZ= 2.5336 XY= 0.0050 XZ= -0.1904 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0353 YYY= -0.8372 ZZZ= -0.0001 XYY= -0.0247 XXY= 8.2013 XXZ= 0.0018 XZZ= 0.0015 YZZ= 1.0587 YYZ= -0.0020 XYZ= 0.7258 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.9228 YYYY= -251.7810 ZZZZ= -100.7023 XXXY= 0.4272 XXXZ= -38.1635 YYYX= 0.2135 YYYZ= 0.0605 ZZZX= -31.8998 ZZZY= 0.0488 XXYY= -133.8231 XXZZ= -120.4695 YYZZ= -62.2600 XXYZ= 0.0164 YYXZ= -13.5252 ZZXY= 0.0834 N-N= 2.188301385056D+02 E-N=-9.759137556477D+02 KE= 2.312795863395D+02 Exact polarizability: 51.789 0.012 60.102 8.709 -0.013 56.215 Approx polarizability: 37.991 0.018 50.695 6.570 -0.009 52.379 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004071 0.000016803 -0.000006375 2 1 0.000004148 0.000005026 -0.000000767 3 6 -0.000042520 -0.000024609 -0.000016399 4 1 -0.000004340 0.000000011 -0.000001327 5 1 -0.000007557 -0.000005574 0.000000914 6 6 -0.000001551 0.000007731 0.000005682 7 1 -0.000000904 -0.000000593 0.000000684 8 1 -0.000000109 0.000001273 0.000001786 9 6 -0.000004022 0.000016813 0.000006452 10 1 -0.000004132 0.000005043 0.000000701 11 6 0.000042292 -0.000024976 0.000016730 12 1 0.000004493 0.000000231 0.000001210 13 1 0.000007541 -0.000005587 -0.000001137 14 6 0.000001573 0.000007732 -0.000005672 15 1 0.000000903 -0.000000594 -0.000000695 16 1 0.000000114 0.000001269 -0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042520 RMS 0.000011693 This type of calculation cannot be archived. Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 29 minutes 36.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 17:04:21 2009.