Entering Link 1 = C:\G09W\l1.exe PID= 2732. 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 19-Feb-2010 ****************************************** %chk=C:\Documents and Settings\gs507\Desktop\BOAT_IRC_Always.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=200,calcall) rhf/3-21g scrf=check geom=connec tivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,22=1,38=1,40=1,42=200,44=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=1,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,22=1,42=200,44=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=1,16=1,25=1,30=1,70=5,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,22=1,42=200,44=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(Iso=12) 1.22576 0.91191 0.19873 C(Iso=12) -0.02942 1.38328 -0.41246 C(Iso=12) -1.19761 1.21022 0.18307 C(Iso=12) -1.19761 -1.21022 0.18307 C(Iso=12) -0.02942 -1.38328 -0.41246 C(Iso=12) 1.22576 -0.91191 0.19873 H(Iso=1) 2.11581 1.23238 -0.32178 H(Iso=1) -0.00731 1.59025 -1.46781 H(Iso=1) -0.00731 -1.59025 -1.46781 H(Iso=1) 1.30092 -1.15579 1.24908 H(Iso=1) 2.11581 -1.23238 -0.32178 H(Iso=1) 1.30092 1.15579 1.24908 H(Iso=1) -2.1281 1.34966 -0.33242 H(Iso=1) -1.26589 1.035 1.23781 H(Iso=1) -1.26589 -1.035 1.23781 H(Iso=1) -2.1281 -1.34966 -0.33242 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 = 200 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 1.225759 0.911911 0.198730 2 6 0 -0.029419 1.383275 -0.412460 3 6 0 -1.197606 1.210219 0.183069 4 6 0 -1.197606 -1.210219 0.183069 5 6 0 -0.029419 -1.383275 -0.412460 6 6 0 1.225759 -0.911911 0.198730 7 1 0 2.115812 1.232383 -0.321781 8 1 0 -0.007307 1.590245 -1.467805 9 1 0 -0.007307 -1.590245 -1.467805 10 1 0 1.300919 -1.155786 1.249077 11 1 0 2.115812 -1.232383 -0.321781 12 1 0 1.300919 1.155786 1.249077 13 1 0 -2.128100 1.349665 -0.332416 14 1 0 -1.265893 1.034998 1.237814 15 1 0 -1.265893 -1.034998 1.237814 16 1 0 -2.128100 -1.349665 -0.332416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473502 0.000000 3 C 2.441707 1.322598 0.000000 4 C 3.221238 2.906118 2.420437 0.000000 5 C 2.686429 2.766550 2.906118 1.322598 0.000000 6 C 1.823821 2.686429 3.221238 2.441707 1.473502 7 H 1.079735 2.152442 3.351731 4.147278 3.384066 8 H 2.181268 1.075676 2.070415 3.461906 3.155323 9 H 3.249396 3.155323 3.461906 2.070415 1.075676 10 H 2.320398 3.313207 3.602358 2.716977 2.140620 11 H 2.379311 3.384066 4.147278 3.351731 2.152442 12 H 1.080904 2.140620 2.716977 3.602358 3.313207 13 H 3.423758 2.100476 1.072842 2.772102 3.446713 14 H 2.702439 2.091307 1.071378 2.481561 3.178099 15 H 3.328435 3.178099 2.481561 1.071378 2.091307 16 H 4.079854 3.446713 2.772102 1.072842 2.100476 6 7 8 9 10 6 C 0.000000 7 H 2.379311 0.000000 8 H 3.249396 2.439072 0.000000 9 H 2.181268 3.713251 3.180490 0.000000 10 H 1.080904 2.972372 4.078431 3.046582 0.000000 11 H 1.079735 2.464765 3.713251 2.439072 1.771302 12 H 2.320398 1.771302 3.046582 4.078430 2.311573 13 H 4.079854 4.245546 2.417592 3.798677 4.531730 14 H 3.328435 3.729239 3.035245 3.974458 3.374639 15 H 2.702439 4.359963 3.974458 3.035245 2.569677 16 H 3.423758 4.967683 3.798677 2.417592 3.781122 11 12 13 14 15 11 H 0.000000 12 H 2.972372 0.000000 13 H 4.967683 3.781122 0.000000 14 H 4.359963 2.569677 1.818801 0.000000 15 H 3.729239 3.374639 2.982556 2.069996 0.000000 16 H 4.245546 4.531730 2.699330 2.982556 1.818801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5067468 3.7562977 2.3723989 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 228.7733941949 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) = -231.635435923 A.U. after 12 cycles Convg = 0.3849D-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= 2.35D+01 2.63D+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= 7.62D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17546 -11.17526 -11.15578 -11.15529 -11.15475 Alpha occ. eigenvalues -- -11.15441 -1.09273 -1.03798 -0.95422 -0.87245 Alpha occ. eigenvalues -- -0.77529 -0.72444 -0.66286 -0.62504 -0.61080 Alpha occ. eigenvalues -- -0.55633 -0.54497 -0.53159 -0.49398 -0.48269 Alpha occ. eigenvalues -- -0.46673 -0.35497 -0.30751 Alpha virt. eigenvalues -- 0.15557 0.20306 0.26355 0.28386 0.30959 Alpha virt. eigenvalues -- 0.31764 0.34420 0.35293 0.36995 0.38731 Alpha virt. eigenvalues -- 0.40443 0.42620 0.43125 0.46960 0.53900 Alpha virt. eigenvalues -- 0.58953 0.62847 0.83030 0.88900 0.95263 Alpha virt. eigenvalues -- 0.97186 0.99942 1.00882 1.02988 1.04449 Alpha virt. eigenvalues -- 1.07575 1.07587 1.13098 1.16568 1.17960 Alpha virt. eigenvalues -- 1.22440 1.23794 1.31232 1.32038 1.33716 Alpha virt. eigenvalues -- 1.34880 1.37597 1.37630 1.40289 1.42668 Alpha virt. eigenvalues -- 1.43100 1.47423 1.55193 1.62362 1.75792 Alpha virt. eigenvalues -- 1.83939 1.89563 2.04188 2.10169 2.60440 Alpha virt. eigenvalues -- 2.64195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367475 0.315317 -0.102140 -0.010040 -0.054175 0.239828 2 C 0.315317 5.299945 0.530719 -0.017552 -0.063161 -0.054175 3 C -0.102140 0.530719 5.302566 -0.051543 -0.017552 -0.010040 4 C -0.010040 -0.017552 -0.051543 5.302566 0.530719 -0.102140 5 C -0.054175 -0.063161 -0.017552 0.530719 5.299945 0.315317 6 C 0.239828 -0.054175 -0.010040 -0.102140 0.315317 5.367475 7 H 0.385840 -0.042223 0.003595 0.000087 0.001411 -0.025177 8 H -0.039352 0.406525 -0.044804 0.000102 -0.000243 0.001243 9 H 0.001243 -0.000243 0.000102 -0.044804 0.406525 -0.039352 10 H -0.028389 0.001480 0.000292 0.000690 -0.050575 0.386104 11 H -0.025177 0.001411 0.000087 0.003595 -0.042223 0.385840 12 H 0.386104 -0.050575 0.000690 0.000292 0.001480 -0.028389 13 H 0.002830 -0.046962 0.395182 -0.000528 0.000489 -0.000023 14 H -0.000701 -0.057531 0.403658 -0.008774 -0.000290 0.000202 15 H 0.000202 -0.000290 -0.008774 0.403658 -0.057531 -0.000701 16 H -0.000023 0.000489 -0.000528 0.395182 -0.046962 0.002830 7 8 9 10 11 12 1 C 0.385840 -0.039352 0.001243 -0.028389 -0.025177 0.386104 2 C -0.042223 0.406525 -0.000243 0.001480 0.001411 -0.050575 3 C 0.003595 -0.044804 0.000102 0.000292 0.000087 0.000690 4 C 0.000087 0.000102 -0.044804 0.000690 0.003595 0.000292 5 C 0.001411 -0.000243 0.406525 -0.050575 -0.042223 0.001480 6 C -0.025177 0.001243 -0.039352 0.386104 0.385840 -0.028389 7 H 0.490014 -0.002419 -0.000018 0.000932 -0.000782 -0.024410 8 H -0.002419 0.465051 0.000019 -0.000020 -0.000018 0.002191 9 H -0.000018 0.000019 0.465051 0.002191 -0.002419 -0.000020 10 H 0.000932 -0.000020 0.002191 0.492770 -0.024410 -0.002159 11 H -0.000782 -0.000018 -0.002419 -0.024410 0.490014 0.000932 12 H -0.024410 0.002191 -0.000020 -0.002159 0.000932 0.492770 13 H -0.000056 -0.002314 -0.000001 0.000000 0.000000 -0.000014 14 H 0.000003 0.002427 0.000000 -0.000051 -0.000004 0.001648 15 H -0.000004 0.000000 0.002427 0.001648 0.000003 -0.000051 16 H 0.000000 -0.000001 -0.002314 -0.000014 -0.000056 0.000000 13 14 15 16 1 C 0.002830 -0.000701 0.000202 -0.000023 2 C -0.046962 -0.057531 -0.000290 0.000489 3 C 0.395182 0.403658 -0.008774 -0.000528 4 C -0.000528 -0.008774 0.403658 0.395182 5 C 0.000489 -0.000290 -0.057531 -0.046962 6 C -0.000023 0.000202 -0.000701 0.002830 7 H -0.000056 0.000003 -0.000004 0.000000 8 H -0.002314 0.002427 0.000000 -0.000001 9 H -0.000001 0.000000 0.002427 -0.002314 10 H 0.000000 -0.000051 0.001648 -0.000014 11 H 0.000000 -0.000004 0.000003 -0.000056 12 H -0.000014 0.001648 -0.000051 0.000000 13 H 0.463672 -0.023093 0.000002 0.000030 14 H -0.023093 0.474564 -0.000473 0.000002 15 H 0.000002 -0.000473 0.474564 -0.023093 16 H 0.000030 0.000002 -0.023093 0.463672 Mulliken atomic charges: 1 1 C -0.438842 2 C -0.223176 3 C -0.401511 4 C -0.401511 5 C -0.223176 6 C -0.438842 7 H 0.213208 8 H 0.211615 9 H 0.211615 10 H 0.219508 11 H 0.213208 12 H 0.219508 13 H 0.210784 14 H 0.208414 15 H 0.208414 16 H 0.210784 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006126 2 C -0.011561 3 C 0.017687 4 C 0.017687 5 C -0.011561 6 C -0.006126 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.113181 2 C -0.112221 3 C -0.029418 4 C -0.029418 5 C -0.112221 6 C 0.113181 7 H -0.032463 8 H 0.020753 9 H 0.020753 10 H -0.027454 11 H -0.032463 12 H -0.027454 13 H 0.039007 14 H 0.028615 15 H 0.028615 16 H 0.039007 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.053264 2 C -0.091468 3 C 0.038204 4 C 0.038204 5 C -0.091468 6 C 0.053264 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 589.8719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0344 Y= 0.0000 Z= 0.0227 Tot= 0.0413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1789 YY= -44.6849 ZZ= -36.4351 XY= 0.0000 XZ= -0.2798 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9207 YY= -5.5853 ZZ= 2.6645 XY= 0.0000 XZ= -0.2798 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5166 YYY= 0.0000 ZZZ= -0.0866 XYY= 2.5113 XXY= 0.0000 XXZ= -1.7399 XZZ= -0.4603 YZZ= 0.0000 YYZ= -3.0283 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.2390 YYYY= -434.3740 ZZZZ= -90.1496 XXXY= 0.0000 XXXZ= -1.6488 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.1978 ZZZY= 0.0000 XXYY= -117.7031 XXZZ= -69.3344 YYZZ= -76.2309 XXYZ= 0.0000 YYXZ= 0.6149 ZZXY= 0.0000 N-N= 2.287733941949D+02 E-N=-9.959323761474D+02 KE= 2.312457336739D+02 Exact polarizability: 71.155 0.000 47.291 -5.098 0.000 50.353 Approx polarizability: 66.086 0.000 39.879 -7.583 0.000 47.928 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 0.001873643 -0.035545846 0.001815024 2 6 -0.001921804 -0.003262237 -0.002010119 3 6 -0.000212827 0.030782165 0.000624450 4 6 -0.000212820 -0.030782166 0.000624444 5 6 -0.001921813 0.003262235 -0.002010117 6 6 0.001873640 0.035545849 0.001815033 7 1 -0.000204937 -0.001820456 0.000046488 8 1 0.000287021 0.000774221 0.000056649 9 1 0.000287022 -0.000774221 0.000056647 10 1 0.000291001 0.000036815 -0.000405070 11 1 -0.000204935 0.001820454 0.000046487 12 1 0.000291001 -0.000036815 -0.000405065 13 1 -0.000040828 0.003318824 0.000242202 14 1 -0.000071269 -0.000121076 -0.000369630 15 1 -0.000071270 0.000121077 -0.000369627 16 1 -0.000040824 -0.003318823 0.000242203 ------------------------------------------------------------------- Cartesian Forces: Max 0.035545849 RMS 0.009687169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: NO IMAGINARY FREQUENCIES AT TS! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1456 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 1.223615 0.910922 0.206315 2 6 0 -0.027124 1.384222 -0.412143 3 6 0 -1.199685 1.210330 0.174833 4 6 0 -1.195544 -1.210107 0.191314 5 6 0 -0.031732 -1.382328 -0.412768 6 6 0 1.227886 -0.912899 0.191155 7 1 0 2.117966 1.237428 -0.303123 8 1 0 0.002488 1.593223 -1.466945 9 1 0 -0.017119 -1.587268 -1.468657 10 1 0 1.313570 -1.165380 1.238711 11 1 0 2.113640 -1.227337 -0.340430 12 1 0 1.288251 1.146193 1.259453 13 1 0 -2.126303 1.350146 -0.347589 14 1 0 -1.276064 1.035254 1.228997 15 1 0 -1.255740 -1.034742 1.246639 16 1 0 -2.129914 -1.349184 -0.317234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473380 0.000000 3 C 2.441930 1.322755 0.000000 4 C 3.217346 2.908592 2.420497 0.000000 5 C 2.686662 2.766554 2.903665 1.322511 0.000000 6 C 1.823889 2.686221 3.225132 2.441587 1.473676 7 H 1.079814 2.152869 3.352013 4.149005 3.390626 8 H 2.180936 1.075716 2.070570 3.470412 3.156955 9 H 3.253598 3.153740 3.453415 2.070372 1.075693 10 H 2.320552 3.320127 3.618326 2.719319 2.141095 11 H 2.379753 3.377611 4.145581 3.351678 2.152179 12 H 1.081032 2.140350 2.714837 3.586406 3.306372 13 H 3.423694 2.100448 1.072891 2.776981 3.443529 14 H 2.703651 2.091643 1.071330 2.474856 3.176233 15 H 3.318898 3.180006 2.488425 1.071488 2.091086 16 H 4.077786 3.449963 2.767412 1.072852 2.100618 6 7 8 9 10 6 C 0.000000 7 H 2.379172 0.000000 8 H 3.245234 2.440558 0.000000 9 H 2.181693 3.727729 3.180551 0.000000 10 H 1.080954 2.966107 4.080367 3.046073 0.000000 11 H 1.079821 2.465051 3.698859 2.437740 1.771338 12 H 2.320510 1.771551 3.047337 4.076565 2.311804 13 H 4.081936 4.245999 2.417395 3.786007 4.547191 14 H 3.337991 3.729304 3.035478 3.967354 3.398394 15 H 2.701349 4.352747 3.981567 3.035176 2.572641 16 H 3.423978 4.973455 3.811395 2.417925 3.783164 11 12 13 14 15 11 H 0.000000 12 H 2.979016 0.000000 13 H 4.961914 3.779333 0.000000 14 H 4.367209 2.566894 1.818705 0.000000 15 H 3.729423 3.350900 2.997855 2.070171 0.000000 16 H 4.245366 4.516271 2.699503 2.967395 1.818998 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): 4.5065358 3.7561543 2.3723825 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 228.7681870045 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) = -231.635430548 A.U. after 11 cycles Convg = 0.2680D-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= 2.35D+01 2.63D+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= 7.62D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.35D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 4.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.49D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 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 0.001934709 -0.035499703 0.001652083 2 6 -0.001970290 -0.003318216 -0.002152476 3 6 -0.000162103 0.030808083 0.000577401 4 6 -0.000217116 -0.030763414 0.000651011 5 6 -0.001926018 0.003207250 -0.001845054 6 6 0.001880547 0.035557586 0.002022639 7 1 -0.000254792 -0.001849541 0.000046588 8 1 0.000277241 0.000753823 0.000062911 9 1 0.000295543 -0.000786382 0.000093546 10 1 0.000273724 0.000073038 -0.000446858 11 1 -0.000250755 0.001832263 0.000106124 12 1 0.000299932 -0.000031582 -0.000488125 13 1 -0.000022337 0.003312360 0.000254513 14 1 -0.000059226 -0.000107807 -0.000392897 15 1 -0.000079671 0.000130490 -0.000391036 16 1 -0.000019389 -0.003318248 0.000249631 ------------------------------------------------------------------- Cartesian Forces: Max 0.035557586 RMS 0.009686009 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 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 1.224967 0.905765 0.202793 2 6 0 -0.028564 1.383213 -0.412631 3 6 0 -1.198686 1.215204 0.179057 4 6 0 -1.196620 -1.215088 0.187304 5 6 0 -0.030866 -1.382274 -0.412919 6 6 0 1.227098 -0.906749 0.195246 7 1 0 2.116485 1.231391 -0.312397 8 1 0 -0.001846 1.593202 -1.467271 9 1 0 -0.011632 -1.590259 -1.468102 10 1 0 1.307773 -1.160414 1.243106 11 1 0 2.114326 -1.226358 -0.330999 12 1 0 1.295135 1.150860 1.253458 13 1 0 -2.127259 1.356366 -0.339520 14 1 0 -1.271131 1.034984 1.232676 15 1 0 -1.260989 -1.034711 1.241500 16 1 0 -2.129061 -1.355888 -0.324347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475820 0.000000 3 C 2.443443 1.321933 0.000000 4 C 3.219059 2.911261 2.430306 0.000000 5 C 2.681667 2.765488 2.908803 1.321817 0.000000 6 C 1.812531 2.681441 3.222945 2.443265 1.475961 7 H 1.079934 2.152750 3.351440 4.148689 3.384149 8 H 2.183290 1.075674 2.070195 3.471541 3.156891 9 H 3.248261 3.155287 3.463069 2.070100 1.075657 10 H 2.314779 3.316217 3.613599 2.718398 2.140932 11 H 2.371042 3.377647 4.146979 3.351288 2.152410 12 H 1.081153 2.140566 2.716178 3.597671 3.309359 13 H 3.425575 2.100139 1.072891 2.784961 3.449696 14 H 2.703306 2.090997 1.071373 2.482172 3.176379 15 H 3.320292 3.178266 2.488932 1.071452 2.090719 16 H 4.079516 3.452904 2.780202 1.072873 2.100229 6 7 8 9 10 6 C 0.000000 7 H 2.370728 0.000000 8 H 3.244075 2.439665 0.000000 9 H 2.183658 3.718366 3.183476 0.000000 10 H 1.081141 2.965524 4.079662 3.045692 0.000000 11 H 1.079934 2.457820 3.703946 2.438263 1.769939 12 H 2.314778 1.770029 3.046341 4.077776 2.311332 13 H 4.081590 4.245670 2.417704 3.798969 4.542942 14 H 3.329826 3.728508 3.035194 3.971453 3.386831 15 H 2.702148 4.353980 3.978544 3.035040 2.571836 16 H 3.425712 4.971801 3.811620 2.417976 3.782452 11 12 13 14 15 11 H 0.000000 12 H 2.971993 0.000000 13 H 4.966043 3.780554 0.000000 14 H 4.361201 2.568965 1.818802 0.000000 15 H 3.728570 3.363129 2.994545 2.069739 0.000000 16 H 4.245369 4.527512 2.712297 2.979368 1.818950 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): 4.5058579 3.7553809 2.3718274 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 228.7769064024 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) = -231.636885172 A.U. after 10 cycles Convg = 0.6296D-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= 2.34D+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= 7.56D-01 1.74D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-07 1.12D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-09 7.26D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-12 4.32D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.38D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.05 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 0.001648912 -0.034622831 0.001623629 2 6 -0.001651377 -0.003368782 -0.002036660 3 6 -0.000243797 0.030430143 0.000683138 4 6 -0.000265022 -0.030406329 0.000722788 5 6 -0.001637895 0.003314415 -0.001880959 6 6 0.001621166 0.034649674 0.001831882 7 1 -0.000223939 -0.001845687 0.000029804 8 1 0.000310608 0.000764009 0.000063401 9 1 0.000319598 -0.000783075 0.000075412 10 1 0.000269490 0.000134917 -0.000444679 11 1 -0.000221030 0.001841061 0.000055314 12 1 0.000280428 -0.000114463 -0.000447847 13 1 -0.000009310 0.003424712 0.000260025 14 1 -0.000089950 -0.000029466 -0.000397499 15 1 -0.000101020 0.000036496 -0.000395139 16 1 -0.000006861 -0.003424794 0.000257393 ------------------------------------------------------------------- Cartesian Forces: Max 0.034649674 RMS 0.009498441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005174 Magnitude of corrector gradient = 0.0659043674 Magnitude of analytic gradient = 0.0658071274 Magnitude of difference = 0.0001224090 Angle between gradients (degrees)= 0.0647 Pt 1 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225200 0.907563 0.201607 2 6 0 -0.028822 1.383234 -0.412577 3 6 0 -1.198371 1.213738 0.180236 4 6 0 -1.196911 -1.213657 0.186060 5 6 0 -0.030448 -1.382569 -0.412786 6 6 0 1.226707 -0.908259 0.196268 7 1 0 2.116284 1.231690 -0.315142 8 1 0 -0.003457 1.592335 -1.467425 9 1 0 -0.010373 -1.590248 -1.468016 10 1 0 1.305761 -1.159074 1.244863 11 1 0 2.114758 -1.228134 -0.328292 12 1 0 1.296831 1.152317 1.252172 13 1 0 -2.127512 1.354367 -0.337436 14 1 0 -1.269593 1.034971 1.234188 15 1 0 -1.262424 -1.034780 1.240420 16 1 0 -2.128786 -1.354030 -0.326717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475146 0.000000 3 C 2.442928 1.322120 0.000000 4 C 3.219695 2.909749 2.427402 0.000000 5 C 2.683065 2.765804 2.908011 1.322037 0.000000 6 C 1.815831 2.682906 3.222442 2.442804 1.475247 7 H 1.079870 2.152659 3.351516 4.148275 3.384131 8 H 2.182700 1.075672 2.070252 3.468708 3.156430 9 H 3.248590 3.155295 3.462717 2.070183 1.075660 10 H 2.316433 3.315351 3.610311 2.717979 2.140842 11 H 2.373459 3.379538 4.147067 3.351405 2.152416 12 H 1.081075 2.140576 2.716404 3.599052 3.310499 13 H 3.425037 2.100233 1.072876 2.781153 3.448793 14 H 2.703045 2.091085 1.071376 2.481972 3.176870 15 H 3.322666 3.178202 2.486750 1.071431 2.090888 16 H 4.079602 3.451062 2.777787 1.072863 2.100296 6 7 8 9 10 6 C 0.000000 7 H 2.373241 0.000000 8 H 3.245635 2.439492 0.000000 9 H 2.182960 3.716870 3.182591 0.000000 10 H 1.081069 2.967544 4.079315 3.045953 0.000000 11 H 1.079869 2.459860 3.706684 2.438499 1.770327 12 H 2.316426 1.770389 3.046403 4.077973 2.311421 13 H 4.081066 4.245627 2.417667 3.798848 4.539650 14 H 3.329405 3.728711 3.035205 3.972319 3.383253 15 H 2.702228 4.355724 3.977331 3.035095 2.571195 16 H 3.425135 4.970583 3.807795 2.417857 3.782061 11 12 13 14 15 11 H 0.000000 12 H 2.972107 0.000000 13 H 4.966513 3.780714 0.000000 14 H 4.360828 2.569168 1.818802 0.000000 15 H 3.728753 3.366500 2.990992 2.069773 0.000000 16 H 4.245411 4.528743 2.708419 2.980262 1.818907 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): 4.5061219 3.7556757 2.3720014 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 228.7761333071 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) = -231.636462490 A.U. after 9 cycles Convg = 0.5518D-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= 2.34D+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= 7.57D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-09 6.43D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-12 3.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.06D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.11 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 0.001711667 -0.034905673 0.001679046 2 6 -0.001727314 -0.003339129 -0.002030147 3 6 -0.000238892 0.030535666 0.000670257 4 6 -0.000254676 -0.030519162 0.000697399 5 6 -0.001716777 0.003300799 -0.001919379 6 6 0.001691811 0.034924265 0.001827937 7 1 -0.000214530 -0.001838305 0.000031896 8 1 0.000303844 0.000767803 0.000059570 9 1 0.000310222 -0.000781076 0.000067531 10 1 0.000275703 0.000106589 -0.000430927 11 1 -0.000212065 0.001834214 0.000050289 12 1 0.000284056 -0.000091162 -0.000431211 13 1 -0.000019193 0.003394421 0.000254546 14 1 -0.000084329 -0.000055380 -0.000390586 15 1 -0.000092010 0.000061102 -0.000389053 16 1 -0.000017516 -0.003394972 0.000252832 ------------------------------------------------------------------- Cartesian Forces: Max 0.034924265 RMS 0.009555795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000162 Magnitude of corrector gradient = 0.0662132149 Magnitude of analytic gradient = 0.0662044874 Magnitude of difference = 0.0000151975 Angle between gradients (degrees)= 0.0108 Pt 1 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225363 0.908836 0.200766 2 6 0 -0.029001 1.383247 -0.412540 3 6 0 -1.198149 1.212704 0.181068 4 6 0 -1.197117 -1.212647 0.185183 5 6 0 -0.030151 -1.382777 -0.412690 6 6 0 1.226428 -0.909328 0.196990 7 1 0 2.116145 1.231899 -0.317085 8 1 0 -0.004591 1.591723 -1.467535 9 1 0 -0.009480 -1.590244 -1.467955 10 1 0 1.304341 -1.158120 1.246102 11 1 0 2.115066 -1.229385 -0.326383 12 1 0 1.298027 1.153341 1.251271 13 1 0 -2.127690 1.352973 -0.335964 14 1 0 -1.268509 1.034970 1.235256 15 1 0 -1.263441 -1.034837 1.239659 16 1 0 -2.128590 -1.352734 -0.328389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474667 0.000000 3 C 2.442567 1.322257 0.000000 4 C 3.220146 2.908683 2.425355 0.000000 5 C 2.684052 2.766025 2.907454 1.322197 0.000000 6 C 1.818168 2.683940 3.222088 2.442480 1.474739 7 H 1.079830 2.152596 3.351577 4.147985 3.384118 8 H 2.182281 1.075672 2.070297 3.466711 3.156105 9 H 3.248826 3.155303 3.462475 2.070248 1.075664 10 H 2.317600 3.314732 3.607986 2.717685 2.140778 11 H 2.375172 3.380872 4.147131 3.351497 2.152425 12 H 1.081028 2.140591 2.716570 3.600026 3.311301 13 H 3.424661 2.100303 1.072867 2.778483 3.448171 14 H 2.702864 2.091150 1.071378 2.481841 3.177225 15 H 3.324351 3.178166 2.485220 1.071418 2.091011 16 H 4.079670 3.449775 2.776101 1.072858 2.100347 6 7 8 9 10 6 C 0.000000 7 H 2.375021 0.000000 8 H 3.246738 2.439370 0.000000 9 H 2.182466 3.715814 3.181971 0.000000 10 H 1.081020 2.968968 4.079064 3.046139 0.000000 11 H 1.079830 2.461301 3.708614 2.438668 1.770611 12 H 2.317593 1.770657 3.046456 4.078115 2.311476 13 H 4.080705 4.245603 2.417644 3.798782 4.537329 14 H 3.329114 3.728863 3.035216 3.972940 3.380727 15 H 2.702288 4.356965 3.976483 3.035139 2.570748 16 H 3.424731 4.969731 3.805109 2.417778 3.781787 11 12 13 14 15 11 H 0.000000 12 H 2.972192 0.000000 13 H 4.966854 3.780834 0.000000 14 H 4.360573 2.569314 1.818804 0.000000 15 H 3.728893 3.368884 2.988503 2.069818 0.000000 16 H 4.245449 4.529619 2.705718 2.980915 1.818878 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): 4.5063044 3.7558693 2.3721206 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 228.7753631564 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) = -231.636162634 A.U. after 8 cycles Convg = 0.7781D-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= 2.34D+01 2.63D+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= 7.59D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.57D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-07 1.16D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-09 6.47D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-12 3.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.21D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.16 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 0.001759360 -0.035098245 0.001722018 2 6 -0.001783336 -0.003317292 -0.002024933 3 6 -0.000233643 0.030609072 0.000659416 4 6 -0.000245528 -0.030597573 0.000678400 5 6 -0.001774892 0.003290062 -0.001947045 6 6 0.001745434 0.035111763 0.001823961 7 1 -0.000211248 -0.001833635 0.000035714 8 1 0.000298973 0.000770063 0.000058061 9 1 0.000303478 -0.000779095 0.000064195 10 1 0.000280098 0.000086503 -0.000422950 11 1 -0.000209702 0.001830349 0.000049136 12 1 0.000286127 -0.000075777 -0.000425741 13 1 -0.000025069 0.003372447 0.000251248 14 1 -0.000080368 -0.000073900 -0.000386225 15 1 -0.000085675 0.000078405 -0.000385319 16 1 -0.000024007 -0.003373147 0.000250063 ------------------------------------------------------------------- Cartesian Forces: Max 0.035111763 RMS 0.009595217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000058 Magnitude of corrector gradient = 0.0664819865 Magnitude of analytic gradient = 0.0664776134 Magnitude of difference = 0.0000076033 Angle between gradients (degrees)= 0.0054 Pt 1 Step number 4 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 1.225477 0.909736 0.200172 2 6 0 -0.029127 1.383256 -0.412515 3 6 0 -1.197992 1.211975 0.181656 4 6 0 -1.197262 -1.211935 0.184564 5 6 0 -0.029940 -1.382923 -0.412622 6 6 0 1.226230 -0.910084 0.197501 7 1 0 2.116045 1.232044 -0.318459 8 1 0 -0.005391 1.591290 -1.467613 9 1 0 -0.008847 -1.590243 -1.467911 10 1 0 1.303336 -1.157441 1.246977 11 1 0 2.115283 -1.230266 -0.325033 12 1 0 1.298873 1.154061 1.250631 13 1 0 -2.127814 1.351995 -0.334924 14 1 0 -1.267744 1.034974 1.236009 15 1 0 -1.264161 -1.034881 1.239121 16 1 0 -2.128451 -1.351826 -0.329570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474327 0.000000 3 C 2.442314 1.322355 0.000000 4 C 3.220466 2.907930 2.423911 0.000000 5 C 2.684749 2.766180 2.907062 1.322313 0.000000 6 C 1.819823 2.684670 3.221838 2.442253 1.474378 7 H 1.079802 2.152551 3.351621 4.147779 3.384106 8 H 2.181984 1.075673 2.070330 3.465301 3.155876 9 H 3.248993 3.155308 3.462306 2.070295 1.075668 10 H 2.318423 3.314289 3.606339 2.717478 2.140733 11 H 2.376384 3.381811 4.147175 3.351564 2.152430 12 H 1.080994 2.140600 2.716689 3.600712 3.311864 13 H 3.424395 2.100353 1.072860 2.776604 3.447737 14 H 2.702738 2.091196 1.071380 2.481754 3.177478 15 H 3.325545 3.178143 2.484144 1.071407 2.091098 16 H 4.079721 3.448872 2.774920 1.072853 2.100384 6 7 8 9 10 6 C 0.000000 7 H 2.376278 0.000000 8 H 3.247517 2.439283 0.000000 9 H 2.182116 3.715066 3.181535 0.000000 10 H 1.080986 2.969970 4.078883 3.046270 0.000000 11 H 1.079802 2.462318 3.709976 2.438787 1.770813 12 H 2.318417 1.770847 3.046494 4.078212 2.311509 13 H 4.080453 4.245586 2.417628 3.798743 4.535689 14 H 3.328912 3.728972 3.035225 3.973382 3.378943 15 H 2.702331 4.357843 3.975887 3.035171 2.570432 16 H 3.424445 4.969130 3.803217 2.417723 3.781593 11 12 13 14 15 11 H 0.000000 12 H 2.972248 0.000000 13 H 4.967096 3.780918 0.000000 14 H 4.360393 2.569419 1.818805 0.000000 15 H 3.728993 3.370570 2.986752 2.069860 0.000000 16 H 4.245476 4.530238 2.703827 2.981386 1.818857 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): 4.5064337 3.7560005 2.3722035 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 228.7748005396 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) = -231.635950194 A.U. after 8 cycles Convg = 0.5484D-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= 2.35D+01 2.63D+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= 7.59D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-07 1.22D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-09 6.84D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-12 3.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.33D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.19 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 0.001792933 -0.035231856 0.001751054 2 6 -0.001823363 -0.003301515 -0.002020916 3 6 -0.000228868 0.030660341 0.000650698 4 6 -0.000237631 -0.030652294 0.000664007 5 6 -0.001816883 0.003282185 -0.001966094 6 6 0.001783149 0.035241602 0.001821335 7 1 -0.000209126 -0.001830041 0.000038617 8 1 0.000295502 0.000771485 0.000057280 9 1 0.000298683 -0.000777684 0.000061902 10 1 0.000283245 0.000072149 -0.000417586 11 1 -0.000208152 0.001827532 0.000048325 12 1 0.000287558 -0.000064673 -0.000420965 13 1 -0.000029396 0.003356823 0.000248792 14 1 -0.000077622 -0.000087309 -0.000382484 15 1 -0.000081313 0.000090730 -0.000381930 16 1 -0.000028716 -0.003357475 0.000247965 ------------------------------------------------------------------- Cartesian Forces: Max 0.035241602 RMS 0.009622615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000020 Magnitude of corrector gradient = 0.0666696281 Magnitude of analytic gradient = 0.0666674343 Magnitude of difference = 0.0000038073 Angle between gradients (degrees)= 0.0027 Pt 1 Step number 5 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 1.225558 0.910373 0.199751 2 6 0 -0.029216 1.383262 -0.412497 3 6 0 -1.197882 1.211460 0.182071 4 6 0 -1.197366 -1.211431 0.184127 5 6 0 -0.029790 -1.383027 -0.412574 6 6 0 1.226090 -0.910619 0.197862 7 1 0 2.115975 1.232145 -0.319431 8 1 0 -0.005956 1.590984 -1.467668 9 1 0 -0.008399 -1.590243 -1.467879 10 1 0 1.302626 -1.156959 1.247595 11 1 0 2.115435 -1.230887 -0.324079 12 1 0 1.299470 1.154569 1.250179 13 1 0 -2.127901 1.351308 -0.334188 14 1 0 -1.267203 1.034978 1.236540 15 1 0 -1.264670 -1.034913 1.238740 16 1 0 -2.128351 -1.351189 -0.330403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474086 0.000000 3 C 2.442135 1.322425 0.000000 4 C 3.220692 2.907399 2.422892 0.000000 5 C 2.685241 2.766289 2.906785 1.322395 0.000000 6 C 1.820993 2.685186 3.221662 2.442092 1.474122 7 H 1.079782 2.152520 3.351653 4.147633 3.384096 8 H 2.181775 1.075674 2.070354 3.464306 3.155714 9 H 3.249111 3.155313 3.462188 2.070329 1.075670 10 H 2.319003 3.313975 3.605174 2.717331 2.140700 11 H 2.377241 3.382473 4.147206 3.351612 2.152434 12 H 1.080969 2.140607 2.716773 3.601196 3.312260 13 H 3.424208 2.100389 1.072855 2.775281 3.447434 14 H 2.702650 2.091229 1.071380 2.481695 3.177659 15 H 3.326390 3.178129 2.483385 1.071400 2.091159 16 H 4.079759 3.448236 2.774089 1.072850 2.100411 6 7 8 9 10 6 C 0.000000 7 H 2.377167 0.000000 8 H 3.248068 2.439222 0.000000 9 H 2.181868 3.714535 3.181228 0.000000 10 H 1.080962 2.970677 4.078752 3.046362 0.000000 11 H 1.079782 2.463036 3.710937 2.438871 1.770956 12 H 2.318999 1.770980 3.046520 4.078278 2.311531 13 H 4.080276 4.245574 2.417617 3.798719 4.534529 14 H 3.328771 3.729050 3.035231 3.973696 3.377681 15 H 2.702362 4.358464 3.975467 3.035193 2.570210 16 H 3.424243 4.968706 3.801883 2.417684 3.781455 11 12 13 14 15 11 H 0.000000 12 H 2.972287 0.000000 13 H 4.967267 3.780978 0.000000 14 H 4.360267 2.569494 1.818805 0.000000 15 H 3.729065 3.371762 2.985519 2.069895 0.000000 16 H 4.245496 4.530675 2.702500 2.981724 1.818841 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): 4.5065253 3.7560904 2.3722614 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 228.7743947429 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) = -231.635799772 A.U. after 8 cycles Convg = 0.3868D-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= 2.35D+01 2.63D+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 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.24D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-09 7.05D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-12 3.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.40D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.21 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 0.001816611 -0.035325065 0.001770782 2 6 -0.001851907 -0.003290187 -0.002017917 3 6 -0.000224880 0.030696295 0.000643872 4 6 -0.000231260 -0.030690646 0.000653226 5 6 -0.001847066 0.003276479 -0.001979285 6 6 0.001809727 0.035332057 0.001819523 7 1 -0.000207747 -0.001827363 0.000040786 8 1 0.000293033 0.000772392 0.000056898 9 1 0.000295281 -0.000776679 0.000060315 10 1 0.000285492 0.000061910 -0.000413890 11 1 -0.000207123 0.001825497 0.000047762 12 1 0.000288562 -0.000056687 -0.000417027 13 1 -0.000032578 0.003345733 0.000246972 14 1 -0.000075715 -0.000096974 -0.000379378 15 1 -0.000078294 0.000099512 -0.000379030 16 1 -0.000032134 -0.003346272 0.000246392 ------------------------------------------------------------------- Cartesian Forces: Max 0.035332057 RMS 0.009641753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000007 Magnitude of corrector gradient = 0.0668011262 Magnitude of analytic gradient = 0.0668000267 Magnitude of difference = 0.0000019060 Angle between gradients (degrees)= 0.0013 Pt 1 Step number 6 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 = 0.01814 NET REACTION COORDINATE UP TO THIS POINT = 0.01814 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 6 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 1.226134 0.899589 0.199999 2 6 0 -0.029803 1.382175 -0.413123 3 6 0 -1.197886 1.220979 0.182591 4 6 0 -1.197522 -1.220957 0.184047 5 6 0 -0.030209 -1.382011 -0.413168 6 6 0 1.226509 -0.899761 0.198676 7 1 0 2.115115 1.225095 -0.319997 8 1 0 -0.005125 1.593760 -1.467462 9 1 0 -0.006847 -1.593250 -1.467605 10 1 0 1.303183 -1.156122 1.246401 11 1 0 2.114736 -1.224208 -0.323268 12 1 0 1.300958 1.154446 1.248230 13 1 0 -2.128009 1.364144 -0.332676 14 1 0 -1.267201 1.034883 1.235438 15 1 0 -1.265418 -1.034834 1.236996 16 1 0 -2.128325 -1.364058 -0.330002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478576 0.000000 3 C 2.445295 1.321089 0.000000 4 C 3.220416 2.914872 2.441936 0.000000 5 C 2.675831 2.764187 2.914439 1.321069 0.000000 6 C 1.799351 2.675790 3.221100 2.445262 1.478600 7 H 1.080110 2.152678 3.350909 4.148590 3.377588 8 H 2.185932 1.075643 2.069860 3.474468 3.157116 9 H 3.242744 3.156836 3.472982 2.069846 1.075641 10 H 2.307995 3.312676 3.610768 2.717779 2.140824 11 H 2.360918 3.376441 4.148288 3.350885 2.152620 12 H 1.081359 2.140766 2.717395 3.607967 3.311475 13 H 3.427802 2.099825 1.072905 2.795631 3.456677 14 H 2.703176 2.090340 1.071412 2.489798 3.176386 15 H 3.320419 3.176722 2.490987 1.071426 2.090291 16 H 4.081347 3.457239 2.794796 1.072902 2.099841 6 7 8 9 10 6 C 0.000000 7 H 2.360860 0.000000 8 H 3.242004 2.438854 0.000000 9 H 2.185997 3.709824 3.187011 0.000000 10 H 1.081354 2.963618 4.079041 3.045174 0.000000 11 H 1.080111 2.449305 3.707281 2.438609 1.768365 12 H 2.308002 1.768383 3.045297 4.078718 2.310570 13 H 4.081714 4.245421 2.418078 3.812292 4.540738 14 H 3.322095 3.727683 3.034938 3.975175 3.377498 15 H 2.702971 4.354252 3.976422 3.034912 2.571480 16 H 3.427825 4.970976 3.814510 2.418127 3.782001 11 12 13 14 15 11 H 0.000000 12 H 2.964765 0.000000 13 H 4.969963 3.781673 0.000000 14 H 4.355520 2.570973 1.818897 0.000000 15 H 3.727697 3.373330 2.993831 2.069718 0.000000 16 H 4.245371 4.538024 2.728203 2.991163 1.818923 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): 4.5050483 3.7541579 2.3711015 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 228.7846496170 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) = -231.638560081 A.U. after 10 cycles Convg = 0.5638D-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= 2.32D+01 2.60D+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= 7.49D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-07 1.33D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-09 8.07D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-12 4.66D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-14 2.71D-08. Inverted reduced A of dimension 314 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 0.001335851 -0.033450864 0.001582225 2 6 -0.001327586 -0.003420942 -0.001910323 3 6 -0.000281635 0.029958429 0.000774037 4 6 -0.000284828 -0.029953970 0.000781857 5 6 -0.001325888 0.003411235 -0.001883721 6 6 0.001331208 0.033456012 0.001616575 7 1 -0.000215583 -0.001843652 0.000019354 8 1 0.000346203 0.000769674 0.000073426 9 1 0.000347712 -0.000773105 0.000076119 10 1 0.000258373 0.000208719 -0.000445413 11 1 -0.000215532 0.001843620 0.000023373 12 1 0.000259549 -0.000206178 -0.000448205 13 1 0.000013558 0.003541686 0.000268199 14 1 -0.000126683 0.000063823 -0.000397834 15 1 -0.000128703 -0.000063216 -0.000397288 16 1 0.000013984 -0.003541271 0.000267620 ------------------------------------------------------------------- Cartesian Forces: Max 0.033456012 RMS 0.009255238 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 0.16366 # 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 1.226505 0.888624 0.200488 2 6 0 -0.030177 1.381003 -0.413745 3 6 0 -1.197976 1.230986 0.182859 4 6 0 -1.197614 -1.230964 0.184317 5 6 0 -0.030582 -1.380843 -0.413782 6 6 0 1.226878 -0.888795 0.199178 7 1 0 2.114257 1.217715 -0.319973 8 1 0 -0.003636 1.596843 -1.467148 9 1 0 -0.005352 -1.596348 -1.467281 10 1 0 1.304172 -1.155077 1.244702 11 1 0 2.113878 -1.216827 -0.323229 12 1 0 1.301951 1.153411 1.246528 13 1 0 -2.127884 1.378762 -0.331580 14 1 0 -1.267819 1.035417 1.233947 15 1 0 -1.266044 -1.035367 1.235507 16 1 0 -2.128199 -1.378673 -0.328909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482892 0.000000 3 C 2.448598 1.319923 0.000000 4 C 3.220134 2.922834 2.461951 0.000000 5 C 2.666097 2.761847 2.922404 1.319905 0.000000 6 C 1.777419 2.666054 3.220816 2.448562 1.482915 7 H 1.080410 2.152685 3.350209 4.149557 3.370703 8 H 2.189938 1.075615 2.069498 3.485600 3.158626 9 H 3.236357 3.158350 3.484126 2.069485 1.075612 10 H 2.296329 3.310988 3.616844 2.718291 2.140820 11 H 2.344064 3.369553 4.149252 3.350191 2.152629 12 H 1.081667 2.140765 2.717913 3.614050 3.309791 13 H 3.431510 2.099317 1.072947 2.818194 3.467110 14 H 2.703930 2.089516 1.071406 2.498626 3.175543 15 H 3.314484 3.175885 2.499812 1.071420 2.089467 16 H 4.083495 3.467666 2.817365 1.072944 2.099334 6 7 8 9 10 6 C 0.000000 7 H 2.344002 0.000000 8 H 3.235614 2.438282 0.000000 9 H 2.190001 3.705132 3.193191 0.000000 10 H 1.081667 2.955433 4.078916 3.043752 0.000000 11 H 1.080409 2.434544 3.702587 2.438037 1.765743 12 H 2.296341 1.765758 3.043884 4.078599 2.308489 13 H 4.083864 4.245213 2.418575 3.827040 4.547969 14 H 3.316150 3.726437 3.034678 3.977014 3.378390 15 H 2.703724 4.349980 3.978259 3.034651 2.573019 16 H 3.431530 4.973906 3.829236 2.418626 3.782515 11 12 13 14 15 11 H 0.000000 12 H 2.956584 0.000000 13 H 4.972896 3.782193 0.000000 14 H 4.351238 2.572509 1.818921 0.000000 15 H 3.726454 3.374236 3.004421 2.070785 0.000000 16 H 4.245167 4.545259 2.757436 3.001767 1.818947 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): 4.5039436 3.7513076 2.3696565 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 228.7964627957 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) = -231.641316377 A.U. after 10 cycles Convg = 0.5766D-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= 2.30D+01 2.57D+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= 7.39D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-07 1.32D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-09 7.83D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-12 4.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-14 2.67D-08. Inverted reduced A of dimension 314 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 0.000850131 -0.031171139 0.001338352 2 6 -0.000875552 -0.003489544 -0.001772312 3 6 -0.000254430 0.029113671 0.000837359 4 6 -0.000256772 -0.029108905 0.000845933 5 6 -0.000875296 0.003479982 -0.001745297 6 6 0.000845889 0.031175817 0.001375049 7 1 -0.000217358 -0.001810376 -0.000004160 8 1 0.000393329 0.000756468 0.000088399 9 1 0.000394776 -0.000760281 0.000090441 10 1 0.000230346 0.000316779 -0.000431917 11 1 -0.000217258 0.001811252 -0.000001258 12 1 0.000230714 -0.000314487 -0.000431755 13 1 0.000057947 0.003706077 0.000280534 14 1 -0.000181422 0.000210686 -0.000375084 15 1 -0.000183562 -0.000211000 -0.000374123 16 1 0.000058518 -0.003704999 0.000279837 ------------------------------------------------------------------- Cartesian Forces: Max 0.031175817 RMS 0.008796366 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 0.30917 # 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 1.226726 0.877995 0.200916 2 6 0 -0.030421 1.379764 -0.414346 3 6 0 -1.198053 1.241166 0.183158 4 6 0 -1.197690 -1.241141 0.184620 5 6 0 -0.030826 -1.379607 -0.414373 6 6 0 1.227097 -0.878164 0.199618 7 1 0 2.113348 1.210215 -0.320040 8 1 0 -0.001896 1.600002 -1.466760 9 1 0 -0.003606 -1.599522 -1.466885 10 1 0 1.305087 -1.153599 1.242996 11 1 0 2.112970 -1.209322 -0.323286 12 1 0 1.302866 1.151942 1.244823 13 1 0 -2.127566 1.394698 -0.330396 14 1 0 -1.268693 1.036572 1.232483 15 1 0 -1.266927 -1.036524 1.234048 16 1 0 -2.127877 -1.394604 -0.327728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486855 0.000000 3 C 2.451889 1.318933 0.000000 4 C 3.220062 2.930942 2.482307 0.000000 5 C 2.656461 2.759372 2.930514 1.318915 0.000000 6 C 1.756160 2.656416 3.220743 2.451851 1.486876 7 H 1.080678 2.152530 3.349558 4.150519 3.363564 8 H 2.193615 1.075590 2.069248 3.497009 3.160131 9 H 3.230073 3.159859 3.495548 2.069238 1.075587 10 H 2.284611 3.308821 3.622688 2.718772 2.140705 11 H 2.327468 3.362407 4.150210 3.349545 2.152476 12 H 1.081936 2.140654 2.718397 3.619897 3.307628 13 H 3.435192 2.098877 1.072989 2.842105 3.478526 14 H 2.704883 2.088814 1.071416 2.508194 3.175275 15 H 3.309237 3.175626 2.509379 1.071430 2.088766 16 H 4.086262 3.479073 2.841279 1.072986 2.098894 6 7 8 9 10 6 C 0.000000 7 H 2.327405 0.000000 8 H 3.229326 2.437449 0.000000 9 H 2.193677 3.700186 3.199524 0.000000 10 H 1.081936 2.946861 4.078395 3.042200 0.000000 11 H 1.080677 2.419540 3.697633 2.437205 1.763241 12 H 2.284628 1.763257 3.042342 4.078086 2.305543 13 H 4.086635 4.244937 2.419079 3.842938 4.555490 14 H 3.310890 3.725410 3.034492 3.979451 3.379542 15 H 2.704678 4.346181 3.980696 3.034467 2.574693 16 H 3.435209 4.977262 3.845108 2.419132 3.782923 11 12 13 14 15 11 H 0.000000 12 H 2.948016 0.000000 13 H 4.976255 3.782606 0.000000 14 H 4.347424 2.574175 1.818931 0.000000 15 H 3.725433 3.375401 3.016460 2.073098 0.000000 16 H 4.244895 4.552781 2.789304 3.013814 1.818956 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): 4.5033196 3.7473843 2.3678983 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 228.8069262960 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) = -231.643945661 A.U. after 10 cycles Convg = 0.5685D-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= 2.27D+01 2.55D+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= 7.30D-01 1.64D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-03 2.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-07 1.30D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-09 7.60D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 4.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-14 2.62D-08. Inverted reduced A of dimension 314 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 0.000398244 -0.028588395 0.001100710 2 6 -0.000503411 -0.003479271 -0.001619029 3 6 -0.000177741 0.028200592 0.000873911 4 6 -0.000180001 -0.028195680 0.000883241 5 6 -0.000503635 0.003469691 -0.001592124 6 6 0.000395009 0.028592971 0.001134973 7 1 -0.000218921 -0.001731878 -0.000024533 8 1 0.000430759 0.000734972 0.000101292 9 1 0.000432099 -0.000738701 0.000103330 10 1 0.000200481 0.000388034 -0.000408022 11 1 -0.000219047 0.001733364 -0.000022545 12 1 0.000199936 -0.000386352 -0.000407830 13 1 0.000106949 0.003828203 0.000287279 14 1 -0.000233039 0.000344706 -0.000349170 15 1 -0.000235195 -0.000345552 -0.000347939 16 1 0.000107512 -0.003826704 0.000286456 ------------------------------------------------------------------- Cartesian Forces: Max 0.028592971 RMS 0.008288702 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 = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 0.45469 # 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 1.226798 0.867784 0.201282 2 6 0 -0.030552 1.378475 -0.414922 3 6 0 -1.198098 1.251566 0.183486 4 6 0 -1.197736 -1.251540 0.184951 5 6 0 -0.030957 -1.378322 -0.414939 6 6 0 1.227169 -0.867952 0.199996 7 1 0 2.112380 1.202733 -0.320193 8 1 0 0.000086 1.603227 -1.466301 9 1 0 -0.001619 -1.602764 -1.466417 10 1 0 1.305915 -1.151795 1.241304 11 1 0 2.112000 -1.201832 -0.323433 12 1 0 1.303689 1.150143 1.243132 13 1 0 -2.127012 1.411986 -0.329134 14 1 0 -1.269834 1.038364 1.231049 15 1 0 -1.268078 -1.038322 1.232619 16 1 0 -2.127322 -1.411884 -0.326470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490450 0.000000 3 C 2.455142 1.318090 0.000000 4 C 3.220274 2.939242 2.503106 0.000000 5 C 2.647011 2.756796 2.938816 1.318073 0.000000 6 C 1.735736 2.646964 3.220954 2.455103 1.490471 7 H 1.080918 2.152212 3.348931 4.151565 3.356295 8 H 2.196936 1.075569 2.069083 3.508718 3.161638 9 H 3.223946 3.161370 3.507269 2.069075 1.075565 10 H 2.273017 3.306281 3.628388 2.719210 2.140487 11 H 2.311324 3.355128 4.151250 3.348923 2.152159 12 H 1.082169 2.140439 2.718837 3.625598 3.305089 13 H 3.438828 2.098483 1.073031 2.867438 3.490935 14 H 2.706047 2.088233 1.071442 2.518567 3.175604 15 H 3.304739 3.175968 2.519755 1.071457 2.088185 16 H 4.089686 3.491471 2.866615 1.073029 2.098499 6 7 8 9 10 6 C 0.000000 7 H 2.311262 0.000000 8 H 3.223197 2.436338 0.000000 9 H 2.196997 3.695082 3.205991 0.000000 10 H 1.082169 2.938105 4.077555 3.040521 0.000000 11 H 1.080917 2.404567 3.692518 2.436092 1.760874 12 H 2.273037 1.760890 3.040673 4.077251 2.301940 13 H 4.090064 4.244563 2.419559 3.859977 4.563358 14 H 3.306378 3.724613 3.034380 3.982493 3.381034 15 H 2.705844 4.342931 3.983740 3.034355 2.576508 16 H 3.438842 4.981098 3.862120 2.419613 3.783210 11 12 13 14 15 11 H 0.000000 12 H 2.939265 0.000000 13 H 4.980091 3.782895 0.000000 14 H 4.344157 2.575978 1.818933 0.000000 15 H 3.724643 3.376903 3.029991 2.076687 0.000000 16 H 4.244524 4.560644 2.823871 3.027353 1.818958 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): 4.5032285 3.7421477 2.3657441 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 228.8135889178 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) = -231.646434536 A.U. after 10 cycles Convg = 0.5510D-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= 2.25D+01 2.53D+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= 7.22D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-07 1.28D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.39D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-12 4.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 2.58D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.71 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 -0.000008243 -0.025759414 0.000877420 2 6 -0.000206668 -0.003382680 -0.001461361 3 6 -0.000067802 0.027233140 0.000891258 4 6 -0.000070249 -0.027228201 0.000901199 5 6 -0.000207092 0.003373137 -0.001434473 6 6 -0.000010069 0.025763791 0.000908146 7 1 -0.000220316 -0.001613790 -0.000041410 8 1 0.000457290 0.000706307 0.000111590 9 1 0.000458499 -0.000709792 0.000113608 10 1 0.000168601 0.000425312 -0.000378910 11 1 -0.000220622 0.001615653 -0.000040300 12 1 0.000167216 -0.000424079 -0.000378657 13 1 0.000159727 0.003906381 0.000288547 14 1 -0.000279186 0.000466588 -0.000322862 15 1 -0.000281328 -0.000467738 -0.000321420 16 1 0.000160242 -0.003904615 0.000287627 ------------------------------------------------------------------- Cartesian Forces: Max 0.027233140 RMS 0.007745483 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 = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 0.60019 # 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 1.226723 0.858086 0.201586 2 6 0 -0.030586 1.377159 -0.415474 3 6 0 -1.198097 1.262238 0.183840 4 6 0 -1.197737 -1.262210 0.185309 5 6 0 -0.030991 -1.377010 -0.415479 6 6 0 1.227093 -0.858252 0.200312 7 1 0 2.111344 1.195412 -0.320428 8 1 0 0.002292 1.606509 -1.465772 9 1 0 0.000593 -1.606061 -1.465879 10 1 0 1.306640 -1.149770 1.239644 11 1 0 2.110962 -1.194502 -0.323664 12 1 0 1.304406 1.148123 1.241473 13 1 0 -2.126182 1.430650 -0.327805 14 1 0 -1.271251 1.040824 1.229644 15 1 0 -1.269505 -1.040787 1.231222 16 1 0 -2.126489 -1.430540 -0.325146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493662 0.000000 3 C 2.458334 1.317371 0.000000 4 C 3.220858 2.947787 2.524448 0.000000 5 C 2.637853 2.754169 2.947363 1.317354 0.000000 6 C 1.716338 2.637804 3.221536 2.458294 1.493682 7 H 1.081130 2.151727 3.348306 4.152793 3.349028 8 H 2.199875 1.075550 2.068979 3.520750 3.163164 9 H 3.218051 3.162899 3.519314 2.068973 1.075547 10 H 2.261732 3.303476 3.634035 2.719590 2.140170 11 H 2.295840 3.347850 4.152470 3.348302 2.151675 12 H 1.082368 2.140124 2.719215 3.631240 3.302283 13 H 3.442392 2.098112 1.073073 2.894269 3.504350 14 H 2.707429 2.087770 1.071486 2.529823 3.176570 15 H 3.301063 3.176947 2.531014 1.071500 2.087723 16 H 4.093811 3.504875 2.893447 1.073070 2.098127 6 7 8 9 10 6 C 0.000000 7 H 2.295779 0.000000 8 H 3.217300 2.434936 0.000000 9 H 2.199935 3.689929 3.212570 0.000000 10 H 1.082368 2.929377 4.076477 3.038719 0.000000 11 H 1.081128 2.389916 3.687351 2.434685 1.758654 12 H 2.261754 1.758669 3.038880 4.076176 2.297894 13 H 4.094196 4.244057 2.419979 3.878144 4.571623 14 H 3.302687 3.724053 3.034333 3.986155 3.382946 15 H 2.707230 4.340315 3.987407 3.034309 2.578463 16 H 3.442403 4.985467 3.880258 2.420033 3.783355 11 12 13 14 15 11 H 0.000000 12 H 2.930542 0.000000 13 H 4.984459 3.783040 0.000000 14 H 4.341522 2.577918 1.818934 0.000000 15 H 3.724091 3.378823 3.045072 2.081612 0.000000 16 H 4.244021 4.568899 2.861192 3.042441 1.818958 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): 4.5037140 3.7353304 2.3630982 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 228.8133742960 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) = -231.648773404 A.U. after 10 cycles Convg = 0.5419D-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= 2.24D+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= 7.14D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-07 1.25D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.18D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-12 4.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 2.54D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.41 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 -0.000360806 -0.022754862 0.000674221 2 6 0.000018417 -0.003194413 -0.001307497 3 6 0.000062795 0.026221822 0.000892993 4 6 0.000060039 -0.026216936 0.000903446 5 6 0.000017915 0.003184992 -0.001280612 6 6 -0.000360917 0.022758971 0.000700640 7 1 -0.000220657 -0.001463321 -0.000054535 8 1 0.000472218 0.000671668 0.000118400 9 1 0.000473269 -0.000674822 0.000120385 10 1 0.000135084 0.000431835 -0.000345514 11 1 -0.000221096 0.001465403 -0.000054277 12 1 0.000132930 -0.000430953 -0.000345150 13 1 0.000214418 0.003939272 0.000284633 14 1 -0.000318181 0.000576857 -0.000296188 15 1 -0.000320291 -0.000578153 -0.000294585 16 1 0.000214864 -0.003937362 0.000283641 ------------------------------------------------------------------- Cartesian Forces: Max 0.026221822 RMS 0.007182056 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 = 0.14550 NET REACTION COORDINATE UP TO THIS POINT = 0.74570 # 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 1.226504 0.849006 0.201831 2 6 0 -0.030539 1.375851 -0.416001 3 6 0 -1.198038 1.273228 0.184219 4 6 0 -1.197679 -1.273198 0.185692 5 6 0 -0.030945 -1.375705 -0.415995 6 6 0 1.226875 -0.849170 0.200567 7 1 0 2.110235 1.188400 -0.320735 8 1 0 0.004701 1.609836 -1.465183 9 1 0 0.003007 -1.609403 -1.465279 10 1 0 1.307242 -1.147634 1.238035 11 1 0 2.109851 -1.187479 -0.323972 12 1 0 1.304995 1.145991 1.239866 13 1 0 -2.125033 1.450698 -0.326424 14 1 0 -1.272945 1.043992 1.228272 15 1 0 -1.271209 -1.043962 1.229858 16 1 0 -2.125338 -1.450578 -0.323769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496476 0.000000 3 C 2.461439 1.316757 0.000000 4 C 3.221906 2.956638 2.546427 0.000000 5 C 2.629112 2.751556 2.956216 1.316740 0.000000 6 C 1.698177 2.629062 3.222584 2.461399 1.496496 7 H 1.081316 2.151076 3.347663 4.154303 3.341910 8 H 2.202408 1.075534 2.068915 3.533127 3.164731 9 H 3.212473 3.164468 3.531702 2.068910 1.075530 10 H 2.250957 3.300525 3.639716 2.719894 2.139761 11 H 2.281237 3.340719 4.153970 3.347665 2.151024 12 H 1.082533 2.139715 2.719514 3.636913 3.299328 13 H 3.445851 2.097744 1.073113 2.922645 3.518776 14 H 2.709031 2.087423 1.071545 2.542048 3.178225 15 H 3.298294 3.178617 2.543243 1.071559 2.087377 16 H 4.098681 3.519288 2.921824 1.073110 2.097759 6 7 8 9 10 6 C 0.000000 7 H 2.281179 0.000000 8 H 3.211720 2.433237 0.000000 9 H 2.202466 3.684848 3.219240 0.000000 10 H 1.082533 2.920893 4.075247 3.036803 0.000000 11 H 1.081314 2.375882 3.682254 2.432981 1.756597 12 H 2.250980 1.756612 3.036973 4.074946 2.293626 13 H 4.099073 4.243387 2.420302 3.897405 4.580324 14 H 3.299900 3.723733 3.034346 3.990461 3.385363 15 H 2.708839 4.338427 3.991721 3.034323 2.580548 16 H 3.445860 4.990420 3.899490 2.420356 3.783334 11 12 13 14 15 11 H 0.000000 12 H 2.922065 0.000000 13 H 4.989411 3.783015 0.000000 14 H 4.339612 2.579983 1.818940 0.000000 15 H 3.723782 3.381245 3.061757 2.087955 0.000000 16 H 4.243353 4.577587 2.901276 3.059131 1.818964 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): 4.5048077 3.7266504 2.3598565 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 228.8025868191 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) = -231.650957057 A.U. after 10 cycles Convg = 0.5323D-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= 2.22D+01 2.50D+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= 7.07D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-07 1.22D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 6.97D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 2.52D-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 -0.000653573 -0.019661678 0.000495627 2 6 0.000176590 -0.002912431 -0.001164135 3 6 0.000202977 0.025174764 0.000881915 4 6 0.000199878 -0.025169982 0.000892825 5 6 0.000176048 0.002903233 -0.001137316 6 6 -0.000651767 0.019665469 0.000517243 7 1 -0.000218975 -0.001289389 -0.000063563 8 1 0.000475329 0.000632282 0.000121008 9 1 0.000476195 -0.000635069 0.000122951 10 1 0.000100593 0.000412263 -0.000308867 11 1 -0.000219503 0.001291592 -0.000064124 12 1 0.000097740 -0.000411677 -0.000308353 13 1 0.000268737 0.003926159 0.000276130 14 1 -0.000348652 0.000676131 -0.000269077 15 1 -0.000350718 -0.000677466 -0.000267356 16 1 0.000269102 -0.003924201 0.000275091 ------------------------------------------------------------------- Cartesian Forces: Max 0.025174764 RMS 0.006615854 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 = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 0.89119 # 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 1.226149 0.840657 0.202020 2 6 0 -0.030429 1.374593 -0.416506 3 6 0 -1.197909 1.284572 0.184621 4 6 0 -1.197552 -1.284540 0.186099 5 6 0 -0.030835 -1.374452 -0.416488 6 6 0 1.226521 -0.840819 0.200765 7 1 0 2.109057 1.181846 -0.321102 8 1 0 0.007279 1.613193 -1.464548 9 1 0 0.005589 -1.612775 -1.464634 10 1 0 1.307701 -1.145497 1.236501 11 1 0 2.108670 -1.180912 -0.324344 12 1 0 1.305436 1.143856 1.238335 13 1 0 -2.123527 1.472091 -0.325005 14 1 0 -1.274909 1.047918 1.226942 15 1 0 -1.273185 -1.047895 1.228537 16 1 0 -2.123830 -1.471961 -0.322356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498883 0.000000 3 C 2.464431 1.316233 0.000000 4 C 3.223514 2.965855 2.569113 0.000000 5 C 2.620928 2.749045 2.965435 1.316216 0.000000 6 C 1.681476 2.620877 3.224192 2.464393 1.498902 7 H 1.081477 2.150268 3.346989 4.156197 3.335099 8 H 2.204519 1.075520 2.068871 3.545858 3.166370 9 H 3.207309 3.166108 3.544442 2.068866 1.075516 10 H 2.240894 3.297556 3.645514 2.720104 2.139268 11 H 2.267739 3.333893 4.155854 3.346998 2.150215 12 H 1.082666 2.139222 2.719716 3.642699 3.296351 13 H 3.449173 2.097365 1.073149 2.952570 3.534195 14 H 2.710851 2.087192 1.071619 2.555327 3.180638 15 H 3.296518 3.181047 2.556527 1.071633 2.087147 16 H 4.104330 3.534694 2.951750 1.073147 2.097379 6 7 8 9 10 6 C 0.000000 7 H 2.267683 0.000000 8 H 3.206555 2.431255 0.000000 9 H 2.204574 3.679966 3.225968 0.000000 10 H 1.082667 2.912871 4.073957 3.034794 0.000000 11 H 1.081475 2.362760 3.677354 2.430991 1.754720 12 H 2.240919 1.754735 3.034974 4.073654 2.289355 13 H 4.104730 4.242525 2.420495 3.917689 4.589487 14 H 3.298108 3.723654 3.034412 3.995440 3.388367 15 H 2.710669 4.337359 3.996709 3.034390 2.582742 16 H 3.449180 4.996000 3.919744 2.420548 3.783122 11 12 13 14 15 11 H 0.000000 12 H 2.914052 0.000000 13 H 4.994989 3.782797 0.000000 14 H 4.338522 2.582153 1.818959 0.000000 15 H 3.723718 3.384251 3.080082 2.095814 0.000000 16 H 4.242495 4.586733 2.944053 3.077463 1.818983 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): 4.5065257 3.7158336 2.3559134 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 228.7770875192 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) = -231.652985165 A.U. after 10 cycles Convg = 0.5227D-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= 2.21D+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= 7.00D-01 1.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-05 1.31D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-07 1.19D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-09 6.76D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-14 2.49D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.90 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 -0.000883700 -0.016583049 0.000344907 2 6 0.000274146 -0.002539720 -0.001036440 3 6 0.000343043 0.024099238 0.000860347 4 6 0.000339625 -0.024094589 0.000871692 5 6 0.000273554 0.002530849 -0.001009813 6 6 -0.000879891 0.016586486 0.000361492 7 1 -0.000214445 -0.001102345 -0.000068153 8 1 0.000466972 0.000589457 0.000118943 9 1 0.000467624 -0.000591877 0.000120839 10 1 0.000066042 0.000372576 -0.000270226 11 1 -0.000215024 0.001104611 -0.000069497 12 1 0.000062561 -0.000372260 -0.000269533 13 1 0.000320079 0.003867352 0.000263806 14 1 -0.000369468 0.000764895 -0.000241459 15 1 -0.000371479 -0.000766196 -0.000239656 16 1 0.000320361 -0.003865426 0.000262750 ------------------------------------------------------------------- Cartesian Forces: Max 0.024099238 RMS 0.006065621 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 = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 1.03668 # 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 1.225666 0.833142 0.202157 2 6 0 -0.030272 1.373440 -0.416994 3 6 0 -1.197702 1.296288 0.185044 4 6 0 -1.197346 -1.296253 0.186529 5 6 0 -0.030679 -1.373303 -0.416963 6 6 0 1.226040 -0.833303 0.200909 7 1 0 2.107818 1.175883 -0.321512 8 1 0 0.009982 1.616560 -1.463889 9 1 0 0.008295 -1.616155 -1.463964 10 1 0 1.307993 -1.143463 1.235064 11 1 0 2.107428 -1.174936 -0.324764 12 1 0 1.305706 1.141824 1.236904 13 1 0 -2.121636 1.494733 -0.323568 14 1 0 -1.277123 1.052654 1.225665 15 1 0 -1.275410 -1.052639 1.227271 16 1 0 -2.121937 -1.494591 -0.320924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500883 0.000000 3 C 2.467287 1.315786 0.000000 4 C 3.225764 2.975494 2.592542 0.000000 5 C 2.613448 2.746743 2.975075 1.315770 0.000000 6 C 1.666445 2.613396 3.226443 2.467252 1.500902 7 H 1.081616 2.149320 3.346275 4.158567 3.328758 8 H 2.206205 1.075508 2.068829 3.558932 3.168121 9 H 3.202656 3.167857 3.557525 2.068825 1.075504 10 H 2.231735 3.294700 3.651498 2.720201 2.138705 11 H 2.255555 3.327535 4.158213 3.346292 2.149267 12 H 1.082770 2.138658 2.719801 3.648668 3.293487 13 H 3.452320 2.096960 1.073182 2.983976 3.550557 14 H 2.712878 2.087072 1.071708 2.569734 3.183884 15 H 3.295817 3.184311 2.570940 1.071722 2.087028 16 H 4.110766 3.551041 2.983157 1.073180 2.096973 6 7 8 9 10 6 C 0.000000 7 H 2.255501 0.000000 8 H 3.201902 2.429020 0.000000 9 H 2.206255 3.675415 3.232716 0.000000 10 H 1.082771 2.905515 4.072703 3.032723 0.000000 11 H 1.081614 2.350822 3.672783 2.428746 1.753040 12 H 2.231761 1.753055 3.032912 4.072396 2.285289 13 H 4.111175 4.241456 2.420531 3.938875 4.599105 14 H 3.297391 3.723811 3.034523 4.001119 3.392027 15 H 2.712708 4.337197 4.002399 3.034502 2.585011 16 H 3.452327 5.002226 3.940902 2.420580 3.782699 11 12 13 14 15 11 H 0.000000 12 H 2.906706 0.000000 13 H 5.001211 3.782365 0.000000 14 H 4.338338 2.584392 1.818999 0.000000 15 H 3.723891 3.387908 3.100049 2.105294 0.000000 16 H 4.241429 4.596330 2.989326 3.097436 1.819022 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): 4.5088634 3.7026488 2.3511745 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 228.7326566649 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) = -231.654862328 A.U. after 10 cycles Convg = 0.5124D-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= 2.19D+01 2.47D+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= 6.93D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-05 1.26D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-07 1.16D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 6.61D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-12 3.84D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 2.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.69 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 -0.001052036 -0.013632608 0.000223808 2 6 0.000319402 -0.002086171 -0.000927813 3 6 0.000474930 0.023002975 0.000830360 4 6 0.000471256 -0.022998472 0.000842141 5 6 0.000318721 0.002077722 -0.000901549 6 6 -0.001046250 0.013635667 0.000235387 7 1 -0.000206590 -0.000913350 -0.000068102 8 1 0.000448171 0.000544604 0.000112088 9 1 0.000448589 -0.000546684 0.000113933 10 1 0.000032526 0.000319757 -0.000231078 11 1 -0.000207186 0.000915647 -0.000070175 12 1 0.000028493 -0.000319700 -0.000230189 13 1 0.000365675 0.003764773 0.000248528 14 1 -0.000379819 0.000843334 -0.000213339 15 1 -0.000381761 -0.000844553 -0.000211486 16 1 0.000365879 -0.003762940 0.000247487 ------------------------------------------------------------------- Cartesian Forces: Max 0.023002975 RMS 0.005549357 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 = 0.14548 NET REACTION COORDINATE UP TO THIS POINT = 1.18216 # 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 1.225068 0.826542 0.202249 2 6 0 -0.030089 1.372454 -0.417469 3 6 0 -1.197409 1.308368 0.185487 4 6 0 -1.197055 -1.308331 0.186977 5 6 0 -0.030496 -1.372321 -0.417424 6 6 0 1.225446 -0.826701 0.201006 7 1 0 2.106538 1.170621 -0.321939 8 1 0 0.012757 1.619913 -1.463234 9 1 0 0.011073 -1.619521 -1.463298 10 1 0 1.308100 -1.141621 1.233749 11 1 0 2.106143 -1.169659 -0.325207 12 1 0 1.305785 1.139981 1.235594 13 1 0 -2.119349 1.518449 -0.322131 14 1 0 -1.279550 1.058247 1.224461 15 1 0 -1.277849 -1.058239 1.226079 16 1 0 -2.119649 -1.518296 -0.319494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502495 0.000000 3 C 2.469986 1.315408 0.000000 4 C 3.228715 2.985595 2.616700 0.000000 5 C 2.606806 2.744776 2.985178 1.315392 0.000000 6 C 1.653244 2.606754 3.229395 2.469955 1.502513 7 H 1.081736 2.148264 3.345522 4.161481 3.323039 8 H 2.207480 1.075498 2.068778 3.572319 3.170025 9 H 3.198602 3.169758 3.570918 2.068773 1.075494 10 H 2.223635 3.292088 3.657715 2.720170 2.138091 11 H 2.244843 3.321798 4.161116 3.345547 2.148209 12 H 1.082849 2.138042 2.719754 3.654866 3.290863 13 H 3.455262 2.096523 1.073211 3.016704 3.567765 14 H 2.715090 2.087058 1.071809 2.585318 3.188038 15 H 3.296243 3.188483 2.586529 1.071823 2.087017 16 H 4.117962 3.568234 3.015885 1.073209 2.096535 6 7 8 9 10 6 C 0.000000 7 H 2.244792 0.000000 8 H 3.197848 2.426589 0.000000 9 H 2.207526 3.671317 3.239435 0.000000 10 H 1.082850 2.898988 4.071572 3.030631 0.000000 11 H 1.081733 2.340282 3.668663 2.426304 1.751571 12 H 2.223661 1.751585 3.030830 4.071259 2.281604 13 H 4.118380 4.240177 2.420390 3.960785 4.609137 14 H 3.297801 3.724187 3.034671 4.007517 3.396386 15 H 2.714935 4.338001 4.008811 3.034650 2.587304 16 H 3.455269 5.009085 3.962784 2.420435 3.782051 11 12 13 14 15 11 H 0.000000 12 H 2.900191 0.000000 13 H 5.008066 3.781705 0.000000 14 H 4.339119 2.586651 1.819064 0.000000 15 H 3.724286 3.392260 3.121602 2.116487 0.000000 16 H 4.240153 4.606337 3.036747 3.118996 1.819086 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): 4.5117931 3.6869505 2.3455723 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 228.6655493546 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) = -231.656597500 A.U. after 10 cycles Convg = 0.5004D-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= 2.18D+01 2.46D+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 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-09 6.72D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-12 3.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 2.43D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.52 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 -0.001163688 -0.010921318 0.000132180 2 6 0.000322827 -0.001569776 -0.000839602 3 6 0.000592712 0.021894953 0.000793940 4 6 0.000588872 -0.021890596 0.000806170 5 6 0.000322004 0.001561829 -0.000813899 6 6 -0.001156056 0.010923988 0.000139004 7 1 -0.000195422 -0.000733286 -0.000063480 8 1 0.000420700 0.000499185 0.000100774 9 1 0.000420872 -0.000500969 0.000102564 10 1 0.000001187 0.000261166 -0.000193033 11 1 -0.000196011 0.000735598 -0.000066215 12 1 -0.000003315 -0.000261359 -0.000191944 13 1 0.000402905 0.003622520 0.000231195 14 1 -0.000379385 0.000911285 -0.000184870 15 1 -0.000381240 -0.000912393 -0.000182993 16 1 0.000403038 -0.003620825 0.000230208 ------------------------------------------------------------------- Cartesian Forces: Max 0.021894953 RMS 0.005081244 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 = 0.14547 NET REACTION COORDINATE UP TO THIS POINT = 1.32763 # 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 1.224371 0.820894 0.202304 2 6 0 -0.029896 1.371701 -0.417939 3 6 0 -1.197028 1.320782 0.185945 4 6 0 -1.196677 -1.320742 0.187443 5 6 0 -0.030304 -1.371573 -0.417879 6 6 0 1.224754 -0.821052 0.201063 7 1 0 2.105239 1.166121 -0.322353 8 1 0 0.015544 1.623226 -1.462615 9 1 0 0.013860 -1.622845 -1.462667 10 1 0 1.308009 -1.140033 1.232571 11 1 0 2.104840 -1.165143 -0.325642 12 1 0 1.305662 1.138390 1.234425 13 1 0 -2.116677 1.542992 -0.320714 14 1 0 -1.282133 1.064726 1.223350 15 1 0 -1.280445 -1.064725 1.224982 16 1 0 -2.116977 -1.542828 -0.318083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503754 0.000000 3 C 2.472515 1.315091 0.000000 4 C 3.232383 2.996183 2.641525 0.000000 5 C 2.601105 2.743274 2.995767 1.315076 0.000000 6 C 1.641947 2.601053 3.233065 2.472489 1.503772 7 H 1.081838 2.147138 3.344735 4.164976 3.318065 8 H 2.208382 1.075490 2.068708 3.585961 3.172128 9 H 3.195204 3.171857 3.584565 2.068702 1.075486 10 H 2.216682 3.289830 3.664185 2.720001 2.137446 11 H 2.235687 3.316805 4.164599 3.344770 2.147082 12 H 1.082906 2.137394 2.719565 3.661312 3.288590 13 H 3.457973 2.096055 1.073236 3.050508 3.585678 14 H 2.717453 2.087142 1.071923 2.602089 3.193158 15 H 3.297807 3.193623 2.603306 1.071937 2.087103 16 H 4.125844 3.586133 3.049690 1.073233 2.096066 6 7 8 9 10 6 C 0.000000 7 H 2.235638 0.000000 8 H 3.194450 2.424039 0.000000 9 H 2.208423 3.667767 3.246071 0.000000 10 H 1.082908 2.893391 4.070638 3.028570 0.000000 11 H 1.081836 2.331267 3.665088 2.423740 1.750314 12 H 2.216709 1.750328 3.028777 4.070316 2.278425 13 H 4.126272 4.238704 2.420071 3.983186 4.619502 14 H 3.299350 3.724751 3.034848 4.014639 3.401453 15 H 2.717316 4.339789 4.015949 3.034827 2.589560 16 H 3.457982 5.016525 3.985159 2.420111 3.781177 11 12 13 14 15 11 H 0.000000 12 H 2.894609 0.000000 13 H 5.015500 3.780815 0.000000 14 H 4.340885 2.588867 1.819159 0.000000 15 H 3.724872 3.397316 3.144623 2.129452 0.000000 16 H 4.238684 4.616672 3.085821 3.142024 1.819180 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): 4.5152652 3.6687163 2.3390807 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 228.5731364148 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) = -231.658202569 A.U. after 10 cycles Convg = 0.4861D-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= 2.17D+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= 6.80D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-03 2.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 6.78D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-12 3.67D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.40D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.39 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 -0.001227920 -0.008539401 0.000067780 2 6 0.000296494 -0.001016108 -0.000771010 3 6 0.000693073 0.020785422 0.000753060 4 6 0.000689172 -0.020781205 0.000765754 5 6 0.000295472 0.001008720 -0.000746072 6 6 -0.001218662 0.008541683 0.000070278 7 1 -0.000181484 -0.000571325 -0.000054743 8 1 0.000386996 0.000454580 0.000085814 9 1 0.000386921 -0.000456118 0.000087546 10 1 -0.000026975 0.000203617 -0.000157610 11 1 -0.000182046 0.000573642 -0.000058060 12 1 -0.000031861 -0.000204050 -0.000156329 13 1 0.000429766 0.003447088 0.000212697 14 1 -0.000368520 0.000968329 -0.000156395 15 1 -0.000370267 -0.000969311 -0.000154518 16 1 0.000429840 -0.003445563 0.000211807 ------------------------------------------------------------------- Cartesian Forces: Max 0.020785422 RMS 0.004668746 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 = 0.14547 NET REACTION COORDINATE UP TO THIS POINT = 1.47310 # 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 1.223590 0.816180 0.202330 2 6 0 -0.029710 1.371239 -0.418408 3 6 0 -1.196560 1.333478 0.186414 4 6 0 -1.196211 -1.333436 0.187920 5 6 0 -0.030118 -1.371115 -0.418333 6 6 0 1.223980 -0.816337 0.201090 7 1 0 2.103947 1.162389 -0.322720 8 1 0 0.018285 1.626472 -1.462066 9 1 0 0.016598 -1.626102 -1.462105 10 1 0 1.307714 -1.138724 1.231543 11 1 0 2.103545 -1.161393 -0.326036 12 1 0 1.305329 1.137078 1.233407 13 1 0 -2.113655 1.568067 -0.319335 14 1 0 -1.284804 1.072098 1.222357 15 1 0 -1.283128 -1.072105 1.224002 16 1 0 -2.113954 -1.567892 -0.316709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504715 0.000000 3 C 2.474870 1.314829 0.000000 4 C 3.236741 3.007262 2.666914 0.000000 5 C 2.596395 2.742355 3.006848 1.314815 0.000000 6 C 1.632517 2.596344 3.237427 2.474851 1.504734 7 H 1.081927 2.145988 3.343925 4.169045 3.313913 8 H 2.208970 1.075485 2.068618 3.599793 3.174468 9 H 3.192478 3.174193 3.598400 2.068609 1.075481 10 H 2.210884 3.288002 3.670895 2.719688 2.136794 11 H 2.228068 3.312633 4.168654 3.343971 2.145930 12 H 1.082947 2.136739 2.719231 3.667994 3.286745 13 H 3.460445 2.095564 1.073256 3.085082 3.604126 14 H 2.719925 2.087309 1.072047 2.620019 3.199280 15 H 3.300465 3.199765 2.621242 1.072061 2.087273 16 H 4.134296 3.604568 3.084265 1.073253 2.095572 6 7 8 9 10 6 C 0.000000 7 H 2.228020 0.000000 8 H 3.191724 2.421460 0.000000 9 H 2.209006 3.664819 3.252574 0.000000 10 H 1.082949 2.888744 4.069947 3.026591 0.000000 11 H 1.081924 2.323785 3.662112 2.421147 1.749260 12 H 2.210910 1.749275 3.026807 4.069616 2.275804 13 H 4.134735 4.237069 2.419589 4.005823 4.630088 14 H 3.301994 3.725459 3.035044 4.022470 3.407194 15 H 2.719808 4.342532 4.023798 3.035024 2.591709 16 H 3.460456 5.024456 4.007773 2.419623 3.780090 11 12 13 14 15 11 H 0.000000 12 H 2.889979 0.000000 13 H 5.023423 3.779711 0.000000 14 H 4.343606 2.590971 1.819284 0.000000 15 H 3.725606 3.403041 3.168939 2.144204 0.000000 16 H 4.237054 4.627226 3.135960 3.166349 1.819304 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): 4.5192168 3.6480593 2.3317226 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 228.4544003505 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) = -231.659690560 A.U. after 10 cycles Convg = 0.4698D-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= 2.17D+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= 6.73D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 6.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 2.37D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 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 -0.001256938 -0.006539933 0.000026518 2 6 0.000252755 -0.000455417 -0.000719400 3 6 0.000775448 0.019685095 0.000709626 4 6 0.000771594 -0.019681004 0.000722798 5 6 0.000251483 0.000448616 -0.000695417 6 6 -0.001246335 0.006541840 0.000025227 7 1 -0.000165732 -0.000433599 -0.000042753 8 1 0.000349851 0.000411895 0.000068408 9 1 0.000349540 -0.000413242 0.000070079 10 1 -0.000051292 0.000152399 -0.000125973 11 1 -0.000166260 0.000435912 -0.000046567 12 1 -0.000056476 -0.000153057 -0.000124516 13 1 0.000445305 0.003246977 0.000193851 14 1 -0.000348329 0.001014003 -0.000128421 15 1 -0.000349944 -0.001014849 -0.000126560 16 1 0.000445331 -0.003245637 0.000193100 ------------------------------------------------------------------- Cartesian Forces: Max 0.019685095 RMS 0.004311574 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 = 0.14548 NET REACTION COORDINATE UP TO THIS POINT = 1.61858 # 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 1.222739 0.812327 0.202338 2 6 0 -0.029540 1.371114 -0.418884 3 6 0 -1.196007 1.346397 0.186891 4 6 0 -1.195660 -1.346352 0.188407 5 6 0 -0.029949 -1.370995 -0.418793 6 6 0 1.223136 -0.812483 0.201096 7 1 0 2.102686 1.159373 -0.323009 8 1 0 0.020930 1.629630 -1.461615 9 1 0 0.019240 -1.629270 -1.461641 10 1 0 1.307218 -1.137689 1.230665 11 1 0 2.102279 -1.158359 -0.326357 12 1 0 1.304790 1.136036 1.232541 13 1 0 -2.110334 1.593371 -0.318005 14 1 0 -1.287483 1.080350 1.221502 15 1 0 -1.285820 -1.080362 1.223161 16 1 0 -2.110633 -1.593185 -0.315384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505444 0.000000 3 C 2.477055 1.314618 0.000000 4 C 3.241720 3.018818 2.692749 0.000000 5 C 2.592668 2.742109 3.018404 1.314604 0.000000 6 C 1.624810 2.592618 3.242409 2.477045 1.505463 7 H 1.082006 2.144857 3.343105 4.173642 3.310599 8 H 2.209314 1.075483 2.068509 3.613742 3.177076 9 H 3.190397 3.176795 3.612351 2.068498 1.075480 10 H 2.206163 3.286644 3.677809 2.719235 2.136155 11 H 2.221872 3.309297 4.173238 3.343162 2.144797 12 H 1.082976 2.136095 2.718753 3.674877 3.285367 13 H 3.462682 2.095061 1.073271 3.120105 3.622931 14 H 2.722452 2.087542 1.072179 2.639052 3.206408 15 H 3.304122 3.206913 2.640281 1.072192 2.087509 16 H 4.143175 3.623359 3.119289 1.073269 2.095068 6 7 8 9 10 6 C 0.000000 7 H 2.221825 0.000000 8 H 3.189642 2.418941 0.000000 9 H 2.209344 3.662480 3.258900 0.000000 10 H 1.082978 2.884989 4.069516 3.024739 0.000000 11 H 1.082003 2.317734 3.659741 2.418611 1.748390 12 H 2.206189 1.748404 3.024964 4.069173 2.273727 13 H 4.143624 4.235318 2.418976 4.028449 4.640768 14 H 3.305639 3.726259 3.035254 4.030982 3.413539 15 H 2.722359 4.346151 4.032329 3.035234 2.593682 16 H 3.462696 5.032762 4.030377 2.419001 3.778816 11 12 13 14 15 11 H 0.000000 12 H 2.886243 0.000000 13 H 5.031719 3.778415 0.000000 14 H 4.347203 2.592895 1.819438 0.000000 15 H 3.726433 3.409365 3.194349 2.160713 0.000000 16 H 4.235307 4.637870 3.186558 3.191768 1.819458 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): 4.5235855 3.6252106 2.3235663 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 228.3100776925 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) = -231.661073926 A.U. after 10 cycles Convg = 0.4520D-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= 2.16D+01 2.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.71D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 3.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 2.33D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 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 -0.001263700 -0.004932063 0.000003238 2 6 0.000202538 0.000081954 -0.000681045 3 6 0.000841534 0.018603994 0.000665357 4 6 0.000837834 -0.018600015 0.000679011 5 6 0.000200976 -0.000088167 -0.000658175 6 6 -0.001252055 0.004933619 -0.000001276 7 1 -0.000149317 -0.000322556 -0.000028658 8 1 0.000311951 0.000371814 0.000049915 9 1 0.000311422 -0.000373021 0.000051522 10 1 -0.000071532 0.000110634 -0.000098755 11 1 -0.000149809 0.000324858 -0.000032882 12 1 -0.000076935 -0.000111496 -0.000097142 13 1 0.000449854 0.003031671 0.000175355 14 1 -0.000320572 0.001048055 -0.000101540 15 1 -0.000322033 -0.001048762 -0.000099708 16 1 0.000449844 -0.003030519 0.000174784 ------------------------------------------------------------------- Cartesian Forces: Max 0.018603994 RMS 0.004003281 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 = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 1.76407 # 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 1.221826 0.809225 0.202335 2 6 0 -0.029392 1.371353 -0.419372 3 6 0 -1.195371 1.359482 0.187373 4 6 0 -1.195027 -1.359434 0.188898 5 6 0 -0.029803 -1.371237 -0.419265 6 6 0 1.222231 -0.809380 0.201088 7 1 0 2.101472 1.156981 -0.323192 8 1 0 0.023447 1.632682 -1.461285 9 1 0 0.021752 -1.632332 -1.461298 10 1 0 1.306527 -1.136890 1.229931 11 1 0 2.101061 -1.155947 -0.326577 12 1 0 1.304052 1.135229 1.231821 13 1 0 -2.106774 1.618633 -0.316733 14 1 0 -1.290095 1.089446 1.220800 15 1 0 -1.288443 -1.089464 1.222475 16 1 0 -2.107073 -1.618438 -0.314116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506006 0.000000 3 C 2.479082 1.314453 0.000000 4 C 3.247221 3.030824 2.718917 0.000000 5 C 2.589860 2.742590 3.030411 1.314439 0.000000 6 C 1.618606 2.589812 3.247915 2.479082 1.506025 7 H 1.082076 2.143779 3.342283 4.178694 3.308088 8 H 2.209485 1.075485 2.068388 3.627746 3.179964 9 H 3.188895 3.179677 3.626356 2.068374 1.075482 10 H 2.202384 3.285752 3.684874 2.718649 2.135543 11 H 2.216914 3.306764 4.178276 3.342352 2.143717 12 H 1.082997 2.135479 2.718139 3.681906 3.284453 13 H 3.464701 2.094564 1.073284 3.155286 3.641929 14 H 2.724984 2.087823 1.072317 2.659112 3.214516 15 H 3.308649 3.215042 2.660346 1.072331 2.087794 16 H 4.152329 3.642346 3.154473 1.073282 2.094568 6 7 8 9 10 6 C 0.000000 7 H 2.216869 0.000000 8 H 3.188140 2.416555 0.000000 9 H 2.209509 3.660709 3.265015 0.000000 10 H 1.082999 2.882008 4.069333 3.023049 0.000000 11 H 1.082073 2.312931 3.657936 2.416208 1.747674 12 H 2.202410 1.747689 3.023282 4.068978 2.272121 13 H 4.152790 4.233497 2.418272 4.050855 4.651420 14 H 3.310156 3.727089 3.035470 4.040132 3.420395 15 H 2.724916 4.350532 4.041498 3.035450 2.595415 16 H 3.464719 5.041317 4.052763 2.418287 3.777385 11 12 13 14 15 11 H 0.000000 12 H 2.883283 0.000000 13 H 5.040265 3.776962 0.000000 14 H 4.351564 2.594575 1.819619 0.000000 15 H 3.727295 3.416194 3.220655 2.178912 0.000000 16 H 4.233491 4.648481 3.237071 3.218082 1.819638 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): 4.5283226 3.6004764 2.3147124 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 228.1424004424 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) = -231.662363537 A.U. after 10 cycles Convg = 0.4336D-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 2.43D+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= 6.60D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-03 1.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-07 1.01D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 6.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-12 3.38D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 2.28D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.15 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 -0.001259521 -0.003686636 -0.000007264 2 6 0.000153959 0.000570179 -0.000652065 3 6 0.000894340 0.017550501 0.000621658 4 6 0.000890888 -0.017546617 0.000635796 5 6 0.000152081 -0.000575828 -0.000630429 6 6 -0.001247126 0.003687867 -0.000014468 7 1 -0.000133329 -0.000237269 -0.000013678 8 1 0.000275450 0.000334543 0.000031589 9 1 0.000274728 -0.000335652 0.000033129 10 1 -0.000087880 0.000079224 -0.000076045 11 1 -0.000133788 0.000239552 -0.000018236 12 1 -0.000093432 -0.000080269 -0.000074297 13 1 0.000444880 0.002810372 0.000157754 14 1 -0.000287403 0.001070640 -0.000076318 15 1 -0.000288688 -0.001071207 -0.000074522 16 1 0.000444841 -0.002809401 0.000157395 ------------------------------------------------------------------- Cartesian Forces: Max 0.017550501 RMS 0.003734478 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 = 0.14550 NET REACTION COORDINATE UP TO THIS POINT = 1.90957 # 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 1.220852 0.806747 0.202327 2 6 0 -0.029269 1.371960 -0.419875 3 6 0 -1.194655 1.372685 0.187855 4 6 0 -1.194314 -1.372634 0.189391 5 6 0 -0.029681 -1.371849 -0.419752 6 6 0 1.221268 -0.806901 0.201074 7 1 0 2.100313 1.155100 -0.323248 8 1 0 0.025818 1.635616 -1.461092 9 1 0 0.024115 -1.635276 -1.461090 10 1 0 1.305654 -1.136277 1.229330 11 1 0 2.099898 -1.154045 -0.326678 12 1 0 1.303127 1.134606 1.231237 13 1 0 -2.103035 1.643637 -0.315522 14 1 0 -1.292570 1.099343 1.220263 15 1 0 -1.290930 -1.099366 1.221955 16 1 0 -2.103335 -1.643434 -0.312906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506455 0.000000 3 C 2.480961 1.314329 0.000000 4 C 3.253136 3.043243 2.745319 0.000000 5 C 2.587875 2.743810 3.042830 1.314315 0.000000 6 C 1.613648 2.587828 3.253836 2.480972 1.506474 7 H 1.082141 2.142775 3.341464 4.184113 3.306306 8 H 2.209546 1.075491 2.068263 3.641755 3.183130 9 H 3.187885 3.182837 3.640364 2.068245 1.075488 10 H 2.199379 3.285293 3.692032 2.717935 2.134967 11 H 2.212978 3.304957 4.183681 3.341547 2.142711 12 H 1.083012 2.134898 2.717396 3.689024 3.283970 13 H 3.466523 2.094088 1.073293 3.190392 3.660986 14 H 2.727471 2.088134 1.072460 2.680116 3.223558 15 H 3.313903 3.224104 2.681355 1.072473 2.088108 16 H 4.161618 3.661392 3.189581 1.073291 2.094090 6 7 8 9 10 6 C 0.000000 7 H 2.212935 0.000000 8 H 3.187128 2.414356 0.000000 9 H 2.209563 3.659437 3.270892 0.000000 10 H 1.083014 2.879651 4.069366 3.021540 0.000000 11 H 1.082138 2.309147 3.656626 2.413990 1.747083 12 H 2.199405 1.747098 3.021782 4.068998 2.270885 13 H 4.162090 4.231650 2.417521 4.072882 4.661936 14 H 3.315402 3.727894 3.035688 4.049871 3.427659 15 H 2.727429 4.355547 4.051257 3.035667 2.596856 16 H 3.466546 5.050004 4.074774 2.417527 3.775831 11 12 13 14 15 11 H 0.000000 12 H 2.880949 0.000000 13 H 5.048940 3.775383 0.000000 14 H 4.356561 2.595960 1.819820 0.000000 15 H 3.728132 3.423426 3.247678 2.198710 0.000000 16 H 4.231649 4.658955 3.287071 3.245115 1.819838 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): 4.5334002 3.5741915 2.3052782 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 227.9545934555 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) = -231.663568368 A.U. after 10 cycles Convg = 0.4149D-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 2.42D+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= 6.54D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-09 6.78D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-12 3.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 2.23D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.12 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 -0.001252417 -0.002750296 -0.000009376 2 6 0.000111787 0.000990918 -0.000629204 3 6 0.000937113 0.016531023 0.000579582 4 6 0.000933991 -0.016527214 0.000594203 5 6 0.000109578 -0.000996045 -0.000608880 6 6 -0.001239530 0.002751233 -0.000018815 7 1 -0.000118602 -0.000174467 0.000001109 8 1 0.000241731 0.000299877 0.000014374 9 1 0.000240841 -0.000300923 0.000015843 10 1 -0.000100810 0.000057354 -0.000057518 11 1 -0.000119036 0.000176723 -0.000003717 12 1 -0.000106457 -0.000058559 -0.000055654 13 1 0.000432526 0.002590949 0.000141403 14 1 -0.000251044 0.001082381 -0.000053194 15 1 -0.000252136 -0.001082810 -0.000051435 16 1 0.000432465 -0.002590144 0.000141280 ------------------------------------------------------------------- Cartesian Forces: Max 0.016531023 RMS 0.003495834 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 = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 2.05507 # 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 1.219817 0.804768 0.202320 2 6 0 -0.029169 1.372926 -0.420396 3 6 0 -1.193859 1.385967 0.188337 4 6 0 -1.193520 -1.385913 0.189886 5 6 0 -0.029583 -1.372819 -0.420257 6 6 0 1.220243 -0.804921 0.201058 7 1 0 2.099210 1.153614 -0.323167 8 1 0 0.028037 1.638419 -1.461041 9 1 0 0.026325 -1.638089 -1.461025 10 1 0 1.304607 -1.135796 1.228848 11 1 0 2.098791 -1.152537 -0.326645 12 1 0 1.302023 1.134112 1.230774 13 1 0 -2.099170 1.668232 -0.314370 14 1 0 -1.294853 1.109989 1.219898 15 1 0 -1.293222 -1.110015 1.221607 16 1 0 -2.099470 -1.668021 -0.311754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506833 0.000000 3 C 2.482704 1.314241 0.000000 4 C 3.259361 3.056035 2.771880 0.000000 5 C 2.586598 2.745746 3.055622 1.314228 0.000000 6 C 1.609689 2.586553 3.260067 2.482726 1.506853 7 H 1.082202 2.141856 3.340648 4.189808 3.305155 8 H 2.209543 1.075500 2.068142 3.655727 3.186551 9 H 3.187270 3.186252 3.654334 2.068121 1.075497 10 H 2.196983 3.285217 3.699227 2.717101 2.134429 11 H 2.209851 3.303781 4.189362 3.340746 2.141790 12 H 1.083025 2.134355 2.716530 3.696175 3.283867 13 H 3.468171 2.093645 1.073301 3.225256 3.679999 14 H 2.729870 2.088458 1.072605 2.701984 3.233474 15 H 3.319745 3.234038 2.703229 1.072617 2.088436 16 H 4.170926 3.680395 3.224448 1.073300 2.093645 6 7 8 9 10 6 C 0.000000 7 H 2.209808 0.000000 8 H 3.186508 2.412374 0.000000 9 H 2.209554 3.658576 3.276508 0.000000 10 H 1.083027 2.877767 4.069570 3.020219 0.000000 11 H 1.082199 2.306154 3.655723 2.411989 1.746588 12 H 2.197009 1.746603 3.020469 4.069187 2.269910 13 H 4.171409 4.229811 2.416765 4.094423 4.672236 14 H 3.321238 3.728621 3.035903 4.060147 3.435232 15 H 2.729855 4.361071 4.061553 3.035882 2.597966 16 H 3.468200 5.058722 4.096302 2.416759 3.774182 11 12 13 14 15 11 H 0.000000 12 H 2.879090 0.000000 13 H 5.057644 3.773708 0.000000 14 H 4.362068 2.597011 1.820038 0.000000 15 H 3.728893 3.430960 3.275276 2.220006 0.000000 16 H 4.229815 4.669207 3.336254 3.272721 1.820055 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): 4.5388116 3.5466823 2.2953832 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 227.7503317353 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) = -231.664695704 A.U. after 10 cycles Convg = 0.3965D-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 2.42D+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= 6.48D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-07 9.44D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.83D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 2.18D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 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 -0.001246636 -0.002060891 -0.000006256 2 6 0.000077758 0.001334137 -0.000610201 3 6 0.000972536 0.015550152 0.000539835 4 6 0.000969809 -0.015546396 0.000554938 5 6 0.000075215 -0.001338797 -0.000591230 6 6 -0.001233464 0.002061560 -0.000017572 7 1 -0.000105635 -0.000129771 0.000014910 8 1 0.000211413 0.000267341 -0.000001175 9 1 0.000210377 -0.000268350 0.000000221 10 1 -0.000110924 0.000043229 -0.000042619 11 1 -0.000106049 0.000131997 0.000009865 12 1 -0.000116623 -0.000044577 -0.000040651 13 1 0.000415100 0.002379360 0.000126479 14 1 -0.000213507 0.001084323 -0.000032436 15 1 -0.000214392 -0.001084618 -0.000030713 16 1 0.000415020 -0.002378701 0.000126608 ------------------------------------------------------------------- Cartesian Forces: Max 0.015550152 RMS 0.003279758 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 = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 2.20059 # 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 1.218716 0.803177 0.202316 2 6 0 -0.029088 1.374225 -0.420938 3 6 0 -1.192982 1.399300 0.188818 4 6 0 -1.192646 -1.399242 0.190380 5 6 0 -0.029504 -1.374122 -0.420783 6 6 0 1.219154 -0.803330 0.201044 7 1 0 2.098158 1.152422 -0.322942 8 1 0 0.030108 1.641075 -1.461136 9 1 0 0.028385 -1.640756 -1.461106 10 1 0 1.303394 -1.135397 1.228471 11 1 0 2.097735 -1.151322 -0.326475 12 1 0 1.300751 1.133698 1.230419 13 1 0 -2.095219 1.692322 -0.313275 14 1 0 -1.296898 1.121334 1.219705 15 1 0 -1.295275 -1.121363 1.221432 16 1 0 -2.095520 -1.692105 -0.310656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507169 0.000000 3 C 2.484317 1.314185 0.000000 4 C 3.265802 3.069153 2.798542 0.000000 5 C 2.585912 2.748348 3.068740 1.314172 0.000000 6 C 1.606508 2.585868 3.266516 2.484352 1.507189 7 H 1.082261 2.141023 3.339829 4.195698 3.304534 8 H 2.209510 1.075511 2.068032 3.669627 3.190189 9 H 3.186954 3.189885 3.668232 2.068007 1.075508 10 H 2.195048 3.285463 3.706408 2.716149 2.133928 11 H 2.207343 3.303133 4.195238 3.339942 2.140954 12 H 1.083036 2.133847 2.715545 3.703308 3.284084 13 H 3.469665 2.093245 1.073308 3.259766 3.698894 14 H 2.732145 2.088781 1.072750 2.724644 3.244193 15 H 3.326049 3.244776 2.725894 1.072762 2.088763 16 H 4.180159 3.699281 3.258961 1.073307 2.093241 6 7 8 9 10 6 C 0.000000 7 H 2.207300 0.000000 8 H 3.186187 2.410622 0.000000 9 H 2.209515 3.658036 3.281832 0.000000 10 H 1.083038 2.876222 4.069895 3.019084 0.000000 11 H 1.082257 2.303747 3.655136 2.410217 1.746164 12 H 2.195073 1.746179 3.019343 4.069498 2.269097 13 H 4.180654 4.228002 2.416035 4.115412 4.682259 14 H 3.327539 3.729227 3.036114 4.070905 3.443026 15 H 2.732158 4.366988 4.072331 3.036092 2.598716 16 H 3.469700 5.067388 4.117279 2.416018 3.772460 11 12 13 14 15 11 H 0.000000 12 H 2.877571 0.000000 13 H 5.066295 3.771957 0.000000 14 H 4.367971 2.597700 1.820267 0.000000 15 H 3.729535 3.438711 3.303341 2.242699 0.000000 16 H 4.228012 4.679180 3.384428 3.300794 1.820283 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): 4.5445662 3.5182451 2.2851399 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 227.5332993855 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) = -231.665751534 A.U. after 10 cycles Convg = 0.3783D-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= 2.13D+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= 6.42D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.47D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.89D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 3.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 2.15D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.11 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 -0.001243210 -0.001559092 0.000000144 2 6 0.000051420 0.001597204 -0.000593754 3 6 0.001002377 0.014611040 0.000502813 4 6 0.001000098 -0.014607315 0.000518401 5 6 0.000048547 -0.001601456 -0.000576143 6 6 -0.001229903 0.001559518 -0.000012782 7 1 -0.000094598 -0.000098718 0.000027247 8 1 0.000184515 0.000236340 -0.000014854 9 1 0.000183352 -0.000237330 -0.000013534 10 1 -0.000118807 0.000034763 -0.000030721 11 1 -0.000094999 0.000100914 0.000022020 12 1 -0.000124529 -0.000036239 -0.000028658 13 1 0.000394669 0.002179553 0.000113008 14 1 -0.000176417 0.001077810 -0.000014138 15 1 -0.000177088 -0.001077974 -0.000012445 16 1 0.000394572 -0.002179018 0.000113396 ------------------------------------------------------------------- Cartesian Forces: Max 0.014611040 RMS 0.003080803 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 2.34610 # 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 1.217543 0.801885 0.202320 2 6 0 -0.029023 1.375823 -0.421503 3 6 0 -1.192024 1.412663 0.189297 4 6 0 -1.191689 -1.412602 0.190874 5 6 0 -0.029443 -1.375724 -0.421331 6 6 0 1.217994 -0.802037 0.201035 7 1 0 2.097149 1.151440 -0.322573 8 1 0 0.032036 1.643566 -1.461378 9 1 0 0.030298 -1.643258 -1.461333 10 1 0 1.302022 -1.135043 1.228187 11 1 0 2.096721 -1.150316 -0.326165 12 1 0 1.299314 1.133326 1.230158 13 1 0 -2.091214 1.715858 -0.312234 14 1 0 -1.298674 1.133331 1.219685 15 1 0 -1.297058 -1.133361 1.221431 16 1 0 -2.091515 -1.715636 -0.309608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507477 0.000000 3 C 2.485806 1.314155 0.000000 4 C 3.272382 3.082549 2.825265 0.000000 5 C 2.585710 2.751546 3.082135 1.314143 0.000000 6 C 1.603923 2.585668 3.273105 2.485852 1.507499 7 H 1.082316 2.140267 3.338998 4.201713 3.304346 8 H 2.209467 1.075525 2.067937 3.683423 3.193993 9 H 3.186851 3.193684 3.682025 2.067908 1.075523 10 H 2.193451 3.285971 3.713537 2.715078 2.133456 11 H 2.205298 3.302916 4.201238 3.339126 2.140196 12 H 1.083047 2.133370 2.714440 3.710385 3.284561 13 H 3.471020 2.092891 1.073314 3.293862 3.717617 14 H 2.734271 2.089094 1.072893 2.748030 3.255647 15 H 3.332714 3.256247 2.749285 1.072905 2.089080 16 H 4.189254 3.717998 3.293060 1.073313 2.092885 6 7 8 9 10 6 C 0.000000 7 H 2.205256 0.000000 8 H 3.186078 2.409099 0.000000 9 H 2.209466 3.657730 3.286825 0.000000 10 H 1.083049 2.874907 4.070294 3.018126 0.000000 11 H 1.082312 2.301759 3.654779 2.408673 1.745792 12 H 2.193477 1.745807 3.018394 4.069883 2.268371 13 H 4.189761 4.226234 2.415356 4.135808 4.691970 14 H 3.334204 3.729679 3.036318 4.082092 3.450972 15 H 2.734313 4.373203 4.083537 3.036296 2.599089 16 H 3.471061 5.075944 4.137666 2.415327 3.770676 11 12 13 14 15 11 H 0.000000 12 H 2.876286 0.000000 13 H 5.074835 3.770145 0.000000 14 H 4.374175 2.598010 1.820503 0.000000 15 H 3.730024 3.446606 3.331795 2.266693 0.000000 16 H 4.226250 4.688837 3.431495 3.329256 1.820518 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): 4.5506812 3.4891372 2.2746488 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 227.3068987781 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) = -231.666740921 A.U. after 10 cycles Convg = 0.3602D-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= 2.13D+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= 6.37D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-07 9.11D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 6.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 2.14D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.12 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 -0.001241050 -0.001194709 0.000008794 2 6 0.000031092 0.001783114 -0.000579250 3 6 0.001027531 0.013715750 0.000468645 4 6 0.001025739 -0.013712031 0.000484727 5 6 0.000027898 -0.001787017 -0.000562982 6 6 -0.001227706 0.001194908 -0.000005556 7 1 -0.000085414 -0.000077389 0.000037925 8 1 0.000160689 0.000206284 -0.000026710 9 1 0.000159413 -0.000207267 -0.000025467 10 1 -0.000124944 0.000030041 -0.000021224 11 1 -0.000085807 0.000079559 0.000032539 12 1 -0.000130672 -0.000031636 -0.000019071 13 1 0.000372853 0.001993698 0.000100908 14 1 -0.000140955 0.001064342 0.000001749 15 1 -0.000141407 -0.001064382 0.000003420 16 1 0.000372739 -0.001993264 0.000101555 ------------------------------------------------------------------- Cartesian Forces: Max 0.013715750 RMS 0.002895359 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 2.49163 # 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 1.216294 0.800822 0.202334 2 6 0 -0.028972 1.377677 -0.422092 3 6 0 -1.190980 1.426041 0.189775 4 6 0 -1.190647 -1.425977 0.191368 5 6 0 -0.029395 -1.377582 -0.421905 6 6 0 1.216758 -0.800974 0.201033 7 1 0 2.096173 1.150606 -0.322061 8 1 0 0.033825 1.645865 -1.461765 9 1 0 0.032071 -1.645569 -1.461707 10 1 0 1.300493 -1.134706 1.227984 11 1 0 2.095740 -1.149455 -0.325718 12 1 0 1.297716 1.132969 1.229982 13 1 0 -2.087174 1.738823 -0.311243 14 1 0 -1.300161 1.145937 1.219835 15 1 0 -1.298549 -1.145967 1.221600 16 1 0 -2.087478 -1.738595 -0.308607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507766 0.000000 3 C 2.487172 1.314147 0.000000 4 C 3.279042 3.096175 2.852018 0.000000 5 C 2.585896 2.755260 3.095761 1.314135 0.000000 6 C 1.601796 2.585856 3.279775 2.487231 1.507789 7 H 1.082370 2.139582 3.338145 4.207799 3.304503 8 H 2.209425 1.075541 2.067862 3.697079 3.197896 9 H 3.186885 3.197584 3.695678 2.067829 1.075538 10 H 2.192103 3.286685 3.720583 2.713888 2.133008 11 H 2.203598 3.303043 4.207308 3.338290 2.139508 12 H 1.083057 2.132916 2.713214 3.717375 3.285243 13 H 3.472248 2.092584 1.073319 3.327512 3.736132 14 H 2.736231 2.089389 1.073034 2.772089 3.267768 15 H 3.339660 3.268384 2.773349 1.073045 2.089379 16 H 4.198167 3.736506 3.326713 1.073318 2.092575 6 7 8 9 10 6 C 0.000000 7 H 2.203556 0.000000 8 H 3.186103 2.407797 0.000000 9 H 2.209418 3.657581 3.291434 0.000000 10 H 1.083059 2.873743 4.070722 3.017335 0.000000 11 H 1.082366 2.300064 3.654575 2.407348 1.745459 12 H 2.192128 1.745474 3.017613 4.070297 2.267678 13 H 4.198686 4.224513 2.414742 4.155584 4.701348 14 H 3.341153 3.729953 3.036515 4.093655 3.459017 15 H 2.736302 4.379643 4.095119 3.036493 2.599074 16 H 3.472296 5.084348 4.157435 2.414701 3.768838 11 12 13 14 15 11 H 0.000000 12 H 2.875153 0.000000 13 H 5.083221 3.768277 0.000000 14 H 4.380606 2.597930 1.820741 0.000000 15 H 3.730336 3.454594 3.360588 2.291906 0.000000 16 H 4.224534 4.698157 3.477419 3.358055 1.820756 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): 4.5571752 3.4595759 2.2639960 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 227.0740995558 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) = -231.667668288 A.U. after 10 cycles Convg = 0.3419D-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= 2.12D+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= 6.31D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-07 9.05D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.89D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 3.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 2.11D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.14 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 -0.001238095 -0.000928623 0.000019227 2 6 0.000014678 0.001898538 -0.000566434 3 6 0.001048280 0.012865496 0.000437244 4 6 0.001047003 -0.012861757 0.000453833 5 6 0.000011174 -0.001902147 -0.000551469 6 6 -0.001224768 0.000928603 0.000003576 7 1 -0.000077854 -0.000062676 0.000046941 8 1 0.000139426 0.000176670 -0.000036931 9 1 0.000138046 -0.000177651 -0.000035766 10 1 -0.000129691 0.000027546 -0.000013614 11 1 -0.000078241 0.000064825 0.000041409 12 1 -0.000135418 -0.000029255 -0.000011370 13 1 0.000350783 0.001822573 0.000090022 14 1 -0.000107870 0.001045449 0.000015374 15 1 -0.000108104 -0.001045373 0.000017032 16 1 0.000350651 -0.001822217 0.000090925 ------------------------------------------------------------------- Cartesian Forces: Max 0.012865496 RMS 0.002721149 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 2.63715 # 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 1.214966 0.799933 0.202360 2 6 0 -0.028934 1.379746 -0.422708 3 6 0 -1.189849 1.439425 0.190251 4 6 0 -1.189517 -1.439356 0.191863 5 6 0 -0.029361 -1.379654 -0.422506 6 6 0 1.215444 -0.800085 0.201042 7 1 0 2.095219 1.149874 -0.321410 8 1 0 0.035477 1.647938 -1.462299 9 1 0 0.033705 -1.647654 -1.462226 10 1 0 1.298809 -1.134369 1.227855 11 1 0 2.094781 -1.148696 -0.325139 12 1 0 1.295959 1.132610 1.229882 13 1 0 -2.083114 1.761219 -0.310299 14 1 0 -1.301345 1.159121 1.220151 15 1 0 -1.299734 -1.159149 1.221938 16 1 0 -2.083420 -1.760987 -0.307651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508039 0.000000 3 C 2.488420 1.314156 0.000000 4 C 3.285737 3.109982 2.878782 0.000000 5 C 2.586389 2.759400 3.109568 1.314145 0.000000 6 C 1.600019 2.586350 3.286482 2.488492 1.508062 7 H 1.082423 2.138955 3.337261 4.213912 3.304932 8 H 2.209389 1.075558 2.067807 3.710559 3.201826 9 H 3.186990 3.201511 3.709154 2.067770 1.075555 10 H 2.190934 3.287557 3.727527 2.712575 2.132578 11 H 2.202155 3.303438 4.213407 3.337423 2.138878 12 H 1.083067 2.132480 2.711865 3.724256 3.286081 13 H 3.473359 2.092322 1.073324 3.360709 3.754408 14 H 2.738017 2.089664 1.073171 2.796778 3.280494 15 H 3.346828 3.281125 2.798042 1.073182 2.089657 16 H 4.206872 3.754778 3.359913 1.073323 2.092311 6 7 8 9 10 6 C 0.000000 7 H 2.202113 0.000000 8 H 3.186196 2.406706 0.000000 9 H 2.209376 3.657521 3.295593 0.000000 10 H 1.083069 2.872674 4.071139 3.016701 0.000000 11 H 1.082418 2.298573 3.654453 2.406233 1.745156 12 H 2.190960 1.745171 3.016988 4.070700 2.266982 13 H 4.207403 4.222835 2.414201 4.174719 4.710388 14 H 3.348328 3.730033 3.036705 4.105544 3.467125 15 H 2.738116 4.386253 4.107025 3.036682 2.598668 16 H 3.473414 5.092575 4.176567 2.414147 3.766948 11 12 13 14 15 11 H 0.000000 12 H 2.874120 0.000000 13 H 5.091428 3.766357 0.000000 14 H 4.387210 2.597458 1.820979 0.000000 15 H 3.730455 3.462636 3.389688 2.318271 0.000000 16 H 4.222863 4.707134 3.522208 3.387160 1.820993 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): 4.5640624 3.4297423 2.2532540 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 226.8373938347 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) = -231.668537604 A.U. after 10 cycles Convg = 0.3216D-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= 2.12D+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= 6.26D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-07 8.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 6.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 3.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 2.08D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.17 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 -0.001232218 -0.000732050 0.000031243 2 6 0.000000210 0.001952130 -0.000555147 3 6 0.001064614 0.012060784 0.000408365 4 6 0.001063870 -0.012056998 0.000425479 5 6 -0.000003589 -0.001955491 -0.000541434 6 6 -0.001218923 0.000731811 0.000014365 7 1 -0.000071631 -0.000052293 0.000054405 8 1 0.000120200 0.000147118 -0.000045753 9 1 0.000118722 -0.000148099 -0.000044666 10 1 -0.000133286 0.000026200 -0.000007468 11 1 -0.000072012 0.000054429 0.000048733 12 1 -0.000139012 -0.000028023 -0.000005132 13 1 0.000329167 0.001665992 0.000080160 14 1 -0.000077555 0.001022589 0.000026943 15 1 -0.000077572 -0.001022405 0.000028597 16 1 0.000329017 -0.001665692 0.000081310 ------------------------------------------------------------------- Cartesian Forces: Max 0.012060784 RMS 0.002556772 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 = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 2.78268 # 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 1.213559 0.799181 0.202403 2 6 0 -0.028909 1.381982 -0.423354 3 6 0 -1.188630 1.452807 0.190727 4 6 0 -1.188298 -1.452734 0.192359 5 6 0 -0.029340 -1.381895 -0.423137 6 6 0 1.214052 -0.799334 0.201065 7 1 0 2.094279 1.149215 -0.320624 8 1 0 0.036991 1.649744 -1.462981 9 1 0 0.035199 -1.649473 -1.462893 10 1 0 1.296970 -1.134024 1.227792 11 1 0 2.093836 -1.148007 -0.324431 12 1 0 1.294042 1.132239 1.229852 13 1 0 -2.079042 1.783062 -0.309404 14 1 0 -1.302218 1.172855 1.220632 15 1 0 -1.300606 -1.172881 1.222442 16 1 0 -2.079350 -1.782826 -0.306737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508296 0.000000 3 C 2.489553 1.314179 0.000000 4 C 3.292437 3.123924 2.905542 0.000000 5 C 2.587120 2.763877 3.123510 1.314168 0.000000 6 C 1.598516 2.587082 3.293194 2.489638 1.508320 7 H 1.082474 2.138379 3.336337 4.220024 3.305569 8 H 2.209360 1.075576 2.067773 3.723823 3.205699 9 H 3.187107 3.205382 3.722414 2.067731 1.075573 10 H 2.189900 3.288545 3.734355 2.711136 2.132160 11 H 2.200906 3.304040 4.219503 3.336516 2.138300 12 H 1.083077 2.132056 2.710388 3.731018 3.287032 13 H 3.474361 2.092103 1.073328 3.393459 3.772421 14 H 2.739627 2.089914 1.073303 2.822064 3.293773 15 H 3.354181 3.294417 2.823333 1.073313 2.089912 16 H 4.215357 3.772787 3.392665 1.073327 2.092088 6 7 8 9 10 6 C 0.000000 7 H 2.200864 0.000000 8 H 3.186299 2.405815 0.000000 9 H 2.209342 3.657492 3.299218 0.000000 10 H 1.083080 2.871667 4.071507 3.016213 0.000000 11 H 1.082469 2.297225 3.654356 2.405317 1.744875 12 H 2.189926 1.744891 3.016511 4.071055 2.266266 13 H 4.215900 4.221197 2.413734 4.193191 4.719091 14 H 3.355691 3.729909 3.036888 4.117710 3.475272 15 H 2.739754 4.392997 4.119208 3.036864 2.597872 16 H 3.474423 5.100611 4.195037 2.413669 3.765005 11 12 13 14 15 11 H 0.000000 12 H 2.873150 0.000000 13 H 5.099442 3.764382 0.000000 14 H 4.393951 2.596594 1.821214 0.000000 15 H 3.730371 3.470710 3.419080 2.345737 0.000000 16 H 4.221231 4.715770 3.565889 3.416555 1.821226 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): 4.5713505 3.3997867 2.2424826 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 226.5988208232 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) = -231.669352508 A.U. after 9 cycles Convg = 0.7900D-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= 2.11D+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= 6.21D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-05 9.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 8.87D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-09 6.79D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 2.06D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 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 -0.001221756 -0.000584632 0.000044702 2 6 -0.000013859 0.001953253 -0.000545194 3 6 0.001076482 0.011301509 0.000381657 4 6 0.001076283 -0.011297649 0.000399321 5 6 -0.000017937 -0.001956405 -0.000532667 6 6 -0.001208480 0.000584166 0.000026640 7 1 -0.000066467 -0.000044662 0.000060480 8 1 0.000102546 0.000117397 -0.000053395 9 1 0.000100972 -0.000118376 -0.000052387 10 1 -0.000135877 0.000025307 -0.000002455 11 1 -0.000066842 0.000046794 0.000054667 12 1 -0.000141609 -0.000027247 -0.000000025 13 1 0.000308393 0.001523186 0.000071120 14 1 -0.000050133 0.000997056 0.000036683 15 1 -0.000049937 -0.000996775 0.000038344 16 1 0.000308222 -0.001522922 0.000072509 ------------------------------------------------------------------- Cartesian Forces: Max 0.011301509 RMS 0.002401369 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 = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 2.92820 # 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 1.212073 0.798537 0.202467 2 6 0 -0.028900 1.384342 -0.424033 3 6 0 -1.187320 1.466183 0.191203 4 6 0 -1.186989 -1.466105 0.192857 5 6 0 -0.029336 -1.384258 -0.423800 6 6 0 1.212583 -0.798690 0.201106 7 1 0 2.093347 1.148609 -0.319706 8 1 0 0.038362 1.651235 -1.463814 9 1 0 0.036546 -1.650978 -1.463712 10 1 0 1.294977 -1.133668 1.227792 11 1 0 2.092898 -1.147371 -0.323599 12 1 0 1.291966 1.131854 1.229887 13 1 0 -2.074963 1.804371 -0.308557 14 1 0 -1.302774 1.187126 1.221276 15 1 0 -1.301158 -1.187147 1.223109 16 1 0 -2.075273 -1.804131 -0.305868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508537 0.000000 3 C 2.490576 1.314211 0.000000 4 C 3.299120 3.137957 2.932289 0.000000 5 C 2.588030 2.768600 3.137542 1.314201 0.000000 6 C 1.597227 2.587993 3.299892 2.490674 1.508562 7 H 1.082524 2.137846 3.335365 4.226115 3.306362 8 H 2.209340 1.075594 2.067758 3.736824 3.209428 9 H 3.187184 3.209110 3.735410 2.067712 1.075591 10 H 2.188967 3.289612 3.741062 2.709568 2.131750 11 H 2.199807 3.304796 4.225579 3.335562 2.137763 12 H 1.083087 2.131640 2.708782 3.737652 3.288060 13 H 3.475263 2.091921 1.073331 3.425774 3.790148 14 H 2.741064 2.090141 1.073430 2.847927 3.307557 15 H 3.361693 3.308213 2.849201 1.073440 2.090142 16 H 4.223616 3.790510 3.424981 1.073330 2.091904 6 7 8 9 10 6 C 0.000000 7 H 2.199764 0.000000 8 H 3.186359 2.405115 0.000000 9 H 2.209316 3.657440 3.302214 0.000000 10 H 1.083090 2.870702 4.071794 3.015867 0.000000 11 H 1.082519 2.295983 3.654230 2.404592 1.744614 12 H 2.188994 1.744630 3.016174 4.071328 2.265524 13 H 4.224173 4.219591 2.413341 4.210973 4.727466 14 H 3.363218 3.729577 3.037063 4.130106 3.483452 15 H 2.741219 4.399852 4.131620 3.037038 2.596690 16 H 3.475332 5.108450 4.212820 2.413263 3.763007 11 12 13 14 15 11 H 0.000000 12 H 2.872225 0.000000 13 H 5.107256 3.762353 0.000000 14 H 4.400807 2.595343 1.821443 0.000000 15 H 3.730080 3.478807 3.448761 2.374274 0.000000 16 H 4.219633 4.724072 3.608503 3.446236 1.821455 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): 4.5790395 3.3698347 2.2317316 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 226.3600293026 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) = -231.670116389 A.U. after 9 cycles Convg = 0.8872D-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= 2.11D+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= 6.16D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-05 9.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 8.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.70D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-12 2.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 2.02D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.24 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 -0.001205776 -0.000472274 0.000059476 2 6 -0.000028612 0.001911142 -0.000536258 3 6 0.001083961 0.010587061 0.000356764 4 6 0.001084315 -0.010583101 0.000375006 5 6 -0.000032957 -0.001914112 -0.000524848 6 6 -0.001192487 0.000471566 0.000040248 7 1 -0.000062094 -0.000038743 0.000065317 8 1 0.000086092 0.000087377 -0.000060063 9 1 0.000084424 -0.000088349 -0.000059133 10 1 -0.000137551 0.000024478 0.000001658 11 1 -0.000062461 0.000040880 0.000059357 12 1 -0.000143300 -0.000026539 0.000004187 13 1 0.000288645 0.001393060 0.000062710 14 1 -0.000025527 0.000970006 0.000044785 15 1 -0.000025123 -0.000969638 0.000046464 16 1 0.000288451 -0.001392813 0.000064329 ------------------------------------------------------------------- Cartesian Forces: Max 0.010587061 RMS 0.002254405 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 = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 3.07373 # 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 1.210513 0.797978 0.202554 2 6 0 -0.028909 1.386780 -0.424746 3 6 0 -1.185919 1.479551 0.191678 4 6 0 -1.185587 -1.479468 0.193356 5 6 0 -0.029351 -1.386700 -0.424499 6 6 0 1.211040 -0.798133 0.201167 7 1 0 2.092415 1.148046 -0.318661 8 1 0 0.039580 1.652356 -1.464803 9 1 0 0.037737 -1.652115 -1.464687 10 1 0 1.292832 -1.133301 1.227849 11 1 0 2.091960 -1.146774 -0.322647 12 1 0 1.289731 1.131454 1.229986 13 1 0 -2.070880 1.825164 -0.307763 14 1 0 -1.303011 1.201926 1.222079 15 1 0 -1.301386 -1.201941 1.223939 16 1 0 -2.071194 -1.824921 -0.305047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508761 0.000000 3 C 2.491495 1.314252 0.000000 4 C 3.305773 3.152036 2.959019 0.000000 5 C 2.589069 2.773480 3.151621 1.314242 0.000000 6 C 1.596111 2.589032 3.306561 2.491606 1.508788 7 H 1.082573 2.137350 3.334340 4.232173 3.307269 8 H 2.209327 1.075612 2.067763 3.749513 3.212919 9 H 3.187170 3.212600 3.748094 2.067712 1.075610 10 H 2.188115 3.290726 3.747647 2.707872 2.131346 11 H 2.198828 3.305663 4.231620 3.334555 2.137265 12 H 1.083096 2.131230 2.707046 3.744157 3.289134 13 H 3.476072 2.091772 1.073333 3.457666 3.807563 14 H 2.742336 2.090344 1.073551 2.874358 3.321809 15 H 3.369353 3.322474 2.875637 1.073561 2.090349 16 H 4.231649 3.807923 3.456874 1.073333 2.091752 6 7 8 9 10 6 C 0.000000 7 H 2.198785 0.000000 8 H 3.186326 2.404600 0.000000 9 H 2.209298 3.657318 3.304472 0.000000 10 H 1.083099 2.869769 4.071966 3.015656 0.000000 11 H 1.082568 2.294824 3.654027 2.404050 1.744370 12 H 2.188142 1.744386 3.015975 4.071487 2.264759 13 H 4.232221 4.218013 2.413016 4.228027 4.735523 14 H 3.370898 3.729035 3.037232 4.142689 3.491665 15 H 2.742519 4.406807 4.144218 3.037206 2.595130 16 H 3.476148 5.116088 4.229877 2.412927 3.760955 11 12 13 14 15 11 H 0.000000 12 H 2.871335 0.000000 13 H 5.114868 3.760267 0.000000 14 H 4.407766 2.593712 1.821665 0.000000 15 H 3.729581 3.486927 3.478734 2.403868 0.000000 16 H 4.218062 4.732050 3.650086 3.476208 1.821677 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): 4.5871232 3.3399920 2.2210425 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 226.1223552661 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) = -231.670832444 A.U. after 9 cycles Convg = 0.7703D-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= 2.10D+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= 6.11D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-05 9.62D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.64D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 6.59D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.94D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.99D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.28 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 -0.001183969 -0.000385342 0.000075335 2 6 -0.000044634 0.001834374 -0.000528024 3 6 0.001087300 0.009916416 0.000333285 4 6 0.001088207 -0.009912333 0.000352137 5 6 -0.000049233 -0.001837181 -0.000517656 6 6 -0.001170620 0.000384373 0.000054943 7 1 -0.000058346 -0.000033890 0.000069085 8 1 0.000070558 0.000057077 -0.000065856 9 1 0.000068793 -0.000058034 -0.000065002 10 1 -0.000138376 0.000023495 0.000005073 11 1 -0.000058704 0.000036041 0.000062968 12 1 -0.000144157 -0.000025684 0.000007706 13 1 0.000269956 0.001274467 0.000054767 14 1 -0.000003562 0.000942329 0.000051464 15 1 -0.000002953 -0.000941887 0.000053171 16 1 0.000269738 -0.001274219 0.000056604 ------------------------------------------------------------------- Cartesian Forces: Max 0.009916416 RMS 0.002115538 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 = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 3.21926 # 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 1.208883 0.797490 0.202670 2 6 0 -0.028941 1.389254 -0.425496 3 6 0 -1.184426 1.492907 0.192152 4 6 0 -1.184092 -1.492818 0.193857 5 6 0 -0.029390 -1.389177 -0.425236 6 6 0 1.209429 -0.797646 0.201254 7 1 0 2.091480 1.147520 -0.317493 8 1 0 0.040633 1.653049 -1.465954 9 1 0 0.038760 -1.652823 -1.465824 10 1 0 1.290537 -1.132928 1.227963 11 1 0 2.091019 -1.146212 -0.321582 12 1 0 1.287340 1.131044 1.230144 13 1 0 -2.066796 1.845458 -0.307026 14 1 0 -1.302925 1.217257 1.223043 15 1 0 -1.301289 -1.217263 1.224931 16 1 0 -2.067114 -1.845211 -0.304278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508969 0.000000 3 C 2.492317 1.314298 0.000000 4 C 3.312388 3.166119 2.985726 0.000000 5 C 2.590193 2.778431 3.165705 1.314288 0.000000 6 C 1.595136 2.590156 3.313194 2.492441 1.508997 7 H 1.082621 2.136887 3.333256 4.238188 3.308253 8 H 2.209320 1.075630 2.067784 3.761835 3.216075 9 H 3.187019 3.215758 3.760411 2.067730 1.075628 10 H 2.187328 3.291862 3.754112 2.706046 2.130948 11 H 2.197949 3.306602 4.237619 3.333491 2.136799 12 H 1.083106 2.130825 2.705180 3.750536 3.290225 13 H 3.476795 2.091653 1.073335 3.489146 3.824639 14 H 2.743455 2.090526 1.073666 2.901354 3.336497 15 H 3.377160 3.337171 2.902639 1.073675 2.090534 16 H 4.239460 3.824997 3.488354 1.073335 2.091630 6 7 8 9 10 6 C 0.000000 7 H 2.197904 0.000000 8 H 3.186153 2.404267 0.000000 9 H 2.209286 3.657082 3.305873 0.000000 10 H 1.083109 2.868865 4.071992 3.015580 0.000000 11 H 1.082616 2.293736 3.653702 2.403687 1.744143 12 H 2.187357 1.744160 3.015910 4.071500 2.263976 13 H 4.240047 4.216455 2.412756 4.244308 4.743276 14 H 3.378729 3.728284 3.037394 4.155416 3.499920 15 H 2.743665 4.413860 4.156959 3.037367 2.593200 16 H 3.476879 5.123526 4.246164 2.412655 3.758847 11 12 13 14 15 11 H 0.000000 12 H 2.870479 0.000000 13 H 5.122278 3.758126 0.000000 14 H 4.414828 2.591709 1.821880 0.000000 15 H 3.728874 3.495079 3.509011 2.434522 0.000000 16 H 4.216511 4.739716 3.690670 3.506480 1.821891 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): 4.5955899 3.3103494 2.2104505 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 225.8868962139 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) = -231.671503721 A.U. after 9 cycles Convg = 0.6539D-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= 2.10D+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= 6.06D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 9.51D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 8.52D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 6.47D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-12 2.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.97D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.32 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 -0.001156615 -0.000317226 0.000092041 2 6 -0.000062184 0.001730679 -0.000520114 3 6 0.001086894 0.009288245 0.000310893 4 6 0.001088353 -0.009284019 0.000330390 5 6 -0.000067027 -0.001733335 -0.000510712 6 6 -0.001143150 0.000315972 0.000070474 7 1 -0.000055073 -0.000029709 0.000071915 8 1 0.000055751 0.000026603 -0.000070856 9 1 0.000053886 -0.000027537 -0.000070078 10 1 -0.000138409 0.000022278 0.000007919 11 1 -0.000055420 0.000031884 0.000065628 12 1 -0.000144239 -0.000024601 0.000010662 13 1 0.000252321 0.001166275 0.000047172 14 1 0.000016014 0.000914740 0.000056851 15 1 0.000016822 -0.000914238 0.000058597 16 1 0.000252076 -0.001166010 0.000049218 ------------------------------------------------------------------- Cartesian Forces: Max 0.009288245 RMS 0.001984532 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 = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 3.36479 # 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 1.207189 0.797059 0.202819 2 6 0 -0.029001 1.391722 -0.426285 3 6 0 -1.182840 1.506252 0.192625 4 6 0 -1.182503 -1.506157 0.194359 5 6 0 -0.029458 -1.391649 -0.426012 6 6 0 1.207755 -0.797217 0.201370 7 1 0 2.090539 1.147029 -0.316205 8 1 0 0.041504 1.653250 -1.467272 9 1 0 0.039597 -1.653040 -1.467128 10 1 0 1.288096 -1.132554 1.228131 11 1 0 2.090070 -1.145683 -0.320406 12 1 0 1.284795 1.130628 1.230362 13 1 0 -2.062715 1.865265 -0.306356 14 1 0 -1.302513 1.233125 1.224164 15 1 0 -1.300861 -1.233122 1.226084 16 1 0 -2.063037 -1.865012 -0.303569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509160 0.000000 3 C 2.493050 1.314348 0.000000 4 C 3.318961 3.180168 3.012409 0.000000 5 C 2.591364 2.783372 3.179754 1.314338 0.000000 6 C 1.594276 2.591326 3.319788 2.493186 1.509190 7 H 1.082669 2.136456 3.332110 4.244158 3.309280 8 H 2.209318 1.075649 2.067821 3.773733 3.218799 9 H 3.186687 3.218483 3.772301 2.067762 1.075647 10 H 2.186599 3.292994 3.760465 2.704094 2.130555 11 H 2.197154 3.307582 4.243572 3.332366 2.136364 12 H 1.083114 2.130426 2.703187 3.756793 3.291310 13 H 3.477440 2.091558 1.073336 3.520223 3.841346 14 H 2.744432 2.090686 1.073776 2.928919 3.351596 15 H 3.385117 3.352277 2.930211 1.073784 2.090698 16 H 4.247049 3.841703 3.519428 1.073336 2.091533 6 7 8 9 10 6 C 0.000000 7 H 2.197108 0.000000 8 H 3.185795 2.404112 0.000000 9 H 2.209278 3.656688 3.306290 0.000000 10 H 1.083118 2.867994 4.071841 3.015638 0.000000 11 H 1.082663 2.292716 3.653210 2.403502 1.743933 12 H 2.186629 1.743950 3.015980 4.071336 2.263185 13 H 4.247654 4.214911 2.412554 4.259762 4.750737 14 H 3.386716 3.727325 3.037551 4.168244 3.508235 15 H 2.744669 4.421014 4.169802 3.037523 2.590910 16 H 3.477532 5.130765 4.261627 2.412441 3.756686 11 12 13 14 15 11 H 0.000000 12 H 2.869658 0.000000 13 H 5.129486 3.755931 0.000000 14 H 4.421996 2.589345 1.822086 0.000000 15 H 3.727961 3.503277 3.539604 2.466249 0.000000 16 H 4.214976 4.747082 3.730278 3.537064 1.822096 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): 4.6044244 3.2809862 2.1999864 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 225.6545780962 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) = -231.672133145 A.U. after 9 cycles Convg = 0.5508D-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= 2.09D+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= 6.01D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-05 9.40D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 8.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.33D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.93D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 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 -0.001124366 -0.000263317 0.000109319 2 6 -0.000081264 0.001606853 -0.000512196 3 6 0.001083266 0.008701031 0.000289302 4 6 0.001085273 -0.008696646 0.000309484 5 6 -0.000086346 -0.001609360 -0.000503684 6 6 -0.001110723 0.000261754 0.000086560 7 1 -0.000052175 -0.000025976 0.000073926 8 1 0.000041543 -0.000003862 -0.000075083 9 1 0.000039574 0.000002962 -0.000074379 10 1 -0.000137714 0.000020813 0.000010299 11 1 -0.000052509 0.000028182 0.000067456 12 1 -0.000143612 -0.000023279 0.000013156 13 1 0.000235695 0.001067462 0.000039846 14 1 0.000033468 0.000887763 0.000061053 15 1 0.000034472 -0.000887215 0.000062848 16 1 0.000235419 -0.001067166 0.000042092 ------------------------------------------------------------------- Cartesian Forces: Max 0.008701031 RMS 0.001861215 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 = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 3.51031 # 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 1.205437 0.796676 0.203005 2 6 0 -0.029095 1.394145 -0.427115 3 6 0 -1.181161 1.519582 0.193094 4 6 0 -1.180820 -1.519480 0.194860 5 6 0 -0.029560 -1.394076 -0.426828 6 6 0 1.206025 -0.796837 0.201519 7 1 0 2.089587 1.146574 -0.314802 8 1 0 0.042177 1.652893 -1.468762 9 1 0 0.040232 -1.652699 -1.468605 10 1 0 1.285513 -1.132185 1.228352 11 1 0 2.089112 -1.145185 -0.319126 12 1 0 1.282100 1.130211 1.230639 13 1 0 -2.058639 1.884590 -0.305759 14 1 0 -1.301771 1.249543 1.225444 15 1 0 -1.300098 -1.249529 1.227397 16 1 0 -2.058967 -1.884332 -0.302928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509334 0.000000 3 C 2.493701 1.314400 0.000000 4 C 3.325487 3.194140 3.039063 0.000000 5 C 2.592547 2.788221 3.193727 1.314391 0.000000 6 C 1.593513 2.592509 3.326338 2.493850 1.509366 7 H 1.082716 2.136053 3.330899 4.250078 3.310323 8 H 2.209318 1.075668 2.067872 3.785144 3.220992 9 H 3.186129 3.220678 3.783704 2.067809 1.075665 10 H 2.185921 3.294101 3.766710 2.702018 2.130170 11 H 2.196434 3.308573 4.249475 3.331176 2.135958 12 H 1.083123 2.130033 2.701067 3.762934 3.292366 13 H 3.478015 2.091485 1.073337 3.550898 3.857651 14 H 2.745280 2.090828 1.073879 2.957062 3.367082 15 H 3.393234 3.367769 2.958362 1.073887 2.090842 16 H 4.254421 3.858006 3.550100 1.073336 2.091457 6 7 8 9 10 6 C 0.000000 7 H 2.196386 0.000000 8 H 3.185209 2.404136 0.000000 9 H 2.209274 3.656097 3.305593 0.000000 10 H 1.083126 2.867159 4.071482 3.015831 0.000000 11 H 1.082710 2.291762 3.652512 2.403494 1.743740 12 H 2.185952 1.743757 3.016185 4.070964 2.262400 13 H 4.255045 4.213375 2.412403 4.274329 4.757917 14 H 3.394868 3.726160 3.037703 4.181134 3.516628 15 H 2.745543 4.428279 4.182706 3.037673 2.588272 16 H 3.478115 5.137804 4.276205 2.412280 3.754475 11 12 13 14 15 11 H 0.000000 12 H 2.868878 0.000000 13 H 5.136491 3.753684 0.000000 14 H 4.429278 2.586630 1.822283 0.000000 15 H 3.726844 3.511541 3.570526 2.499073 0.000000 16 H 4.213449 4.754158 3.768923 3.567973 1.822293 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): 4.6136097 3.2519732 2.1896777 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 225.4262067099 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) = -231.672723545 A.U. after 9 cycles Convg = 0.4715D-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= 2.09D+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= 5.97D-01 1.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-05 9.28D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.23D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 6.17D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-15 1.89D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.42 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 -0.001088091 -0.000220347 0.000126891 2 6 -0.000101717 0.001468786 -0.000503994 3 6 0.001076993 0.008153152 0.000268287 4 6 0.001079541 -0.008148596 0.000289198 5 6 -0.000107037 -0.001471140 -0.000496297 6 6 -0.001074208 0.000218450 0.000102912 7 1 -0.000049583 -0.000022563 0.000075227 8 1 0.000027855 -0.000034080 -0.000078522 9 1 0.000025776 0.000033226 -0.000077889 10 1 -0.000136360 0.000019124 0.000012288 11 1 -0.000049903 0.000024811 0.000068556 12 1 -0.000142347 -0.000021742 0.000015266 13 1 0.000220029 0.000977136 0.000032757 14 1 0.000049070 0.000861753 0.000064135 15 1 0.000050266 -0.000861173 0.000065988 16 1 0.000219717 -0.000976796 0.000035196 ------------------------------------------------------------------- Cartesian Forces: Max 0.008153152 RMS 0.001745452 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 = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 3.65584 # 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 1.203634 0.796332 0.203233 2 6 0 -0.029229 1.396484 -0.427985 3 6 0 -1.179389 1.532895 0.193558 4 6 0 -1.179043 -1.532785 0.195360 5 6 0 -0.029703 -1.396419 -0.427686 6 6 0 1.204245 -0.796497 0.201706 7 1 0 2.088623 1.146155 -0.313288 8 1 0 0.042632 1.651913 -1.470430 9 1 0 0.040643 -1.651736 -1.470260 10 1 0 1.282794 -1.131827 1.228624 11 1 0 2.088140 -1.144719 -0.317748 12 1 0 1.279260 1.129799 1.230974 13 1 0 -2.054572 1.903436 -0.305246 14 1 0 -1.300692 1.266523 1.226880 15 1 0 -1.298993 -1.266499 1.228870 16 1 0 -2.054907 -1.903170 -0.302363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509493 0.000000 3 C 2.494276 1.314454 0.000000 4 C 3.331966 3.207998 3.065681 0.000000 5 C 2.593711 2.792903 3.207585 1.314445 0.000000 6 C 1.592830 2.593672 3.332844 2.494439 1.509526 7 H 1.082763 2.135677 3.329619 4.255947 3.311355 8 H 2.209319 1.075686 2.067935 3.796004 3.222557 9 H 3.185305 3.222246 3.794555 2.067868 1.075684 10 H 2.185290 3.295165 3.772857 2.699822 2.129793 11 H 2.195781 3.309550 4.255326 3.329919 2.135579 12 H 1.083130 2.129649 2.698828 3.768966 3.293375 13 H 3.478525 2.091430 1.073337 3.581169 3.873516 14 H 2.746012 2.090953 1.073975 2.985793 3.382937 15 H 3.401521 3.383629 2.987103 1.073983 2.090970 16 H 4.261576 3.873870 3.580365 1.073336 2.091400 6 7 8 9 10 6 C 0.000000 7 H 2.195732 0.000000 8 H 3.184352 2.404340 0.000000 9 H 2.209270 3.655270 3.303649 0.000000 10 H 1.083134 2.866367 4.070885 3.016160 0.000000 11 H 1.082756 2.290878 3.651566 2.403663 1.743564 12 H 2.185323 1.743583 3.016527 4.070353 2.261631 13 H 4.262221 4.211841 2.412298 4.287940 4.764828 14 H 3.403197 3.724791 3.037849 4.194042 3.525123 15 H 2.746302 4.435662 4.195630 3.037819 2.585297 16 H 3.478633 5.144642 4.289832 2.412164 3.752218 11 12 13 14 15 11 H 0.000000 12 H 2.868146 0.000000 13 H 5.143294 3.751389 0.000000 14 H 4.436683 2.583576 1.822471 0.000000 15 H 3.725524 3.519892 3.601791 2.533024 0.000000 16 H 4.211926 4.760955 3.806607 3.599219 1.822480 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): 4.6231278 3.2233742 2.1795497 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 225.2025048983 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) = -231.673277664 A.U. after 9 cycles Convg = 0.4305D-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= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-01 1.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-05 9.20D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-10 6.01D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-12 2.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-15 1.84D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 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 -0.001048752 -0.000185945 0.000144475 2 6 -0.000123293 0.001321551 -0.000495292 3 6 0.001068655 0.007642950 0.000247677 4 6 0.001071737 -0.007638218 0.000269367 5 6 -0.000128857 -0.001323740 -0.000488340 6 6 -0.001034566 0.000183689 0.000119244 7 1 -0.000047250 -0.000019405 0.000075914 8 1 0.000014650 -0.000063772 -0.000081125 9 1 0.000012454 0.000062976 -0.000080561 10 1 -0.000134427 0.000017250 0.000013944 11 1 -0.000047555 0.000021701 0.000069026 12 1 -0.000140523 -0.000020028 0.000017049 13 1 0.000205279 0.000894540 0.000025907 14 1 0.000063066 0.000836923 0.000066130 15 1 0.000064452 -0.000836329 0.000068050 16 1 0.000204929 -0.000894144 0.000028533 ------------------------------------------------------------------- Cartesian Forces: Max 0.007642950 RMS 0.001637123 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 = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 3.80137 # 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 1.201787 0.796022 0.203507 2 6 0 -0.029409 1.398704 -0.428895 3 6 0 -1.177522 1.546187 0.194014 4 6 0 -1.177171 -1.546068 0.195856 5 6 0 -0.029893 -1.398643 -0.428585 6 6 0 1.202424 -0.796191 0.201933 7 1 0 2.087645 1.145774 -0.311669 8 1 0 0.042848 1.650247 -1.472278 9 1 0 0.040811 -1.650086 -1.472096 10 1 0 1.279946 -1.131488 1.228948 11 1 0 2.087154 -1.144288 -0.316277 12 1 0 1.276281 1.129399 1.231366 13 1 0 -2.050520 1.921799 -0.304827 14 1 0 -1.299271 1.284082 1.228468 15 1 0 -1.297540 -1.284045 1.230500 16 1 0 -2.050862 -1.921524 -0.301886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509636 0.000000 3 C 2.494785 1.314508 0.000000 4 C 3.338396 3.221701 3.092256 0.000000 5 C 2.594828 2.797348 3.221290 1.314499 0.000000 6 C 1.592215 2.594788 3.339303 2.494960 1.509671 7 H 1.082810 2.135329 3.328267 4.261762 3.312355 8 H 2.209319 1.075705 2.068009 3.806251 3.223402 9 H 3.184173 3.223092 3.804789 2.067937 1.075703 10 H 2.184705 3.296169 3.778913 2.697513 2.129428 11 H 2.195190 3.310488 4.261123 3.328592 2.135228 12 H 1.083137 2.129276 2.696472 3.774895 3.294317 13 H 3.478976 2.091390 1.073336 3.611029 3.888906 14 H 2.746641 2.091062 1.074066 3.015120 3.399141 15 H 3.409990 3.399837 3.016442 1.074074 2.091082 16 H 4.268513 3.889257 3.610216 1.073336 2.091357 6 7 8 9 10 6 C 0.000000 7 H 2.195138 0.000000 8 H 3.183184 2.404724 0.000000 9 H 2.209265 3.654169 3.300334 0.000000 10 H 1.083140 2.865624 4.070022 3.016626 0.000000 11 H 1.082802 2.290067 3.650336 2.404011 1.743408 12 H 2.184740 1.743427 3.017007 4.069476 2.260892 13 H 4.269183 4.210305 2.412233 4.300529 4.771481 14 H 3.411714 3.723218 3.037991 4.206924 3.533743 15 H 2.746957 4.443172 4.208529 3.037959 2.581997 16 H 3.479092 5.151277 4.302440 2.412088 3.749919 11 12 13 14 15 11 H 0.000000 12 H 2.867468 0.000000 13 H 5.149890 3.749051 0.000000 14 H 4.444221 2.580194 1.822649 0.000000 15 H 3.724004 3.528352 3.633406 2.568128 0.000000 16 H 4.210402 4.767481 3.843324 3.630810 1.822658 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): 4.6329609 3.1952480 2.1696253 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 224.9841362762 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) = -231.673798168 A.U. after 9 cycles Convg = 0.4381D-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= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-01 1.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-05 9.29D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-07 7.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 5.84D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.33D-15 1.80D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.52 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 -0.001007315 -0.000158347 0.000161802 2 6 -0.000145693 0.001169497 -0.000485926 3 6 0.001058795 0.007168772 0.000227350 4 6 0.001062404 -0.007163866 0.000249874 5 6 -0.000151516 -0.001171503 -0.000479652 6 6 -0.000992768 0.000155712 0.000135279 7 1 -0.000045141 -0.000016468 0.000076075 8 1 0.000001921 -0.000092635 -0.000082832 9 1 -0.000000401 0.000091911 -0.000082333 10 1 -0.000131995 0.000015238 0.000015310 11 1 -0.000045430 0.000018821 0.000068950 12 1 -0.000138221 -0.000018186 0.000018548 13 1 0.000191415 0.000819038 0.000019330 14 1 0.000075674 0.000813376 0.000067047 15 1 0.000077249 -0.000812782 0.000069042 16 1 0.000191022 -0.000818577 0.000022138 ------------------------------------------------------------------- Cartesian Forces: Max 0.007168772 RMS 0.001536110 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 = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 3.94689 # 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 1.199903 0.795740 0.203831 2 6 0 -0.029640 1.400772 -0.429845 3 6 0 -1.175563 1.559452 0.194459 4 6 0 -1.175203 -1.559323 0.196345 5 6 0 -0.030136 -1.400715 -0.429523 6 6 0 1.200569 -0.795915 0.202205 7 1 0 2.086650 1.145434 -0.309950 8 1 0 0.042805 1.647837 -1.474304 9 1 0 0.040714 -1.647691 -1.474111 10 1 0 1.276978 -1.131174 1.229321 11 1 0 2.086152 -1.143894 -0.314722 12 1 0 1.273170 1.129017 1.231817 13 1 0 -2.046487 1.939675 -0.304511 14 1 0 -1.297500 1.302229 1.230204 15 1 0 -1.295731 -1.302179 1.232282 16 1 0 -2.046838 -1.939388 -0.301503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509763 0.000000 3 C 2.495231 1.314562 0.000000 4 C 3.344774 3.235212 3.118776 0.000000 5 C 2.595871 2.801487 3.234802 1.314552 0.000000 6 C 1.591656 2.595830 3.345715 2.495420 1.509801 7 H 1.082856 2.135008 3.326841 4.267521 3.313300 8 H 2.209316 1.075725 2.068091 3.815821 3.223438 9 H 3.182697 3.223130 3.814344 2.068015 1.075723 10 H 2.184164 3.297095 3.784887 2.695097 2.129076 11 H 2.194656 3.311367 4.266863 3.327192 2.134903 12 H 1.083142 2.128916 2.694008 3.780728 3.295178 13 H 3.479374 2.091362 1.073335 3.640464 3.903781 14 H 2.747179 2.091158 1.074151 3.045046 3.415672 15 H 3.418649 3.416372 3.046382 1.074158 2.091181 16 H 4.275233 3.904130 3.639640 1.073335 2.091326 6 7 8 9 10 6 C 0.000000 7 H 2.194602 0.000000 8 H 3.181669 2.405293 0.000000 9 H 2.209258 3.652763 3.295528 0.000000 10 H 1.083146 2.864938 4.068867 3.017231 0.000000 11 H 1.082848 2.289333 3.648788 2.404539 1.743271 12 H 2.184201 1.743291 3.017625 4.068304 2.260196 13 H 4.275930 4.208761 2.412203 4.312025 4.777884 14 H 3.420429 3.721442 3.038128 4.219735 3.542512 15 H 2.747521 4.450819 4.221359 3.038095 2.578387 16 H 3.479498 5.157706 4.313960 2.412046 3.747584 11 12 13 14 15 11 H 0.000000 12 H 2.866853 0.000000 13 H 5.156278 3.746677 0.000000 14 H 4.451900 2.576499 1.822818 0.000000 15 H 3.722285 3.536942 3.665376 2.604409 0.000000 16 H 4.208870 4.773744 3.879064 3.662747 1.822826 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): 4.6430923 3.1676481 2.1599261 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 224.7717160297 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) = -231.674287646 A.U. after 9 cycles Convg = 0.4902D-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= 2.07D+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= 5.83D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-03 1.76D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 9.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 7.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-10 5.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-12 2.69D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.75D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964692 -0.000136218 0.000178608 2 6 -0.000168598 0.001016345 -0.000475768 3 6 0.001047890 0.006728988 0.000207220 4 6 0.001052018 -0.006723916 0.000230637 5 6 -0.000174701 -0.001018143 -0.000470110 6 6 -0.000949728 0.000133182 0.000150748 7 1 -0.000043235 -0.000013736 0.000075784 8 1 -0.000010315 -0.000120359 -0.000083575 9 1 -0.000012773 0.000119722 -0.000083136 10 1 -0.000129144 0.000013136 0.000016419 11 1 -0.000043508 0.000016154 0.000068403 12 1 -0.000135522 -0.000016263 0.000019798 13 1 0.000178417 0.000750094 0.000013074 14 1 0.000087074 0.000791121 0.000066880 15 1 0.000088841 -0.000790546 0.000068957 16 1 0.000177976 -0.000749559 0.000016063 ------------------------------------------------------------------- Cartesian Forces: Max 0.006728988 RMS 0.001442281 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 4.09242 # 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 1.197989 0.795481 0.204208 2 6 0 -0.029930 1.402658 -0.430832 3 6 0 -1.173510 1.572682 0.194889 4 6 0 -1.173142 -1.572543 0.196824 5 6 0 -0.030438 -1.402604 -0.430500 6 6 0 1.198685 -0.795662 0.202524 7 1 0 2.085638 1.145137 -0.308137 8 1 0 0.042483 1.644631 -1.476505 9 1 0 0.040331 -1.644500 -1.476301 10 1 0 1.273900 -1.130892 1.229743 11 1 0 2.085131 -1.143537 -0.313089 12 1 0 1.269936 1.128658 1.232324 13 1 0 -2.042478 1.957056 -0.304307 14 1 0 -1.295372 1.320972 1.232078 15 1 0 -1.293558 -1.320908 1.234207 16 1 0 -2.042840 -1.956755 -0.301224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509876 0.000000 3 C 2.495623 1.314614 0.000000 4 C 3.351097 3.248493 3.145225 0.000000 5 C 2.596818 2.805263 3.248084 1.314605 0.000000 6 C 1.591144 2.596776 3.352077 2.495824 1.509915 7 H 1.082903 2.134713 3.325338 4.273221 3.314172 8 H 2.209309 1.075745 2.068181 3.824655 3.222590 9 H 3.180847 3.222284 3.823158 2.068101 1.075743 10 H 2.183666 3.297933 3.790785 2.692581 2.128740 11 H 2.194176 3.312168 4.272543 3.325718 2.134604 12 H 1.083147 2.128571 2.691441 3.786472 3.295943 13 H 3.479723 2.091343 1.073334 3.669461 3.918105 14 H 2.747637 2.091240 1.074229 3.075568 3.432505 15 H 3.427507 3.433209 3.076923 1.074236 2.091266 16 H 4.281733 3.918452 3.668622 1.073334 2.091306 6 7 8 9 10 6 C 0.000000 7 H 2.194120 0.000000 8 H 3.179776 2.406046 0.000000 9 H 2.209246 3.651022 3.289131 0.000000 10 H 1.083151 2.864316 4.067395 3.017973 0.000000 11 H 1.082894 2.288680 3.646893 2.405251 1.743155 12 H 2.183706 1.743176 3.018381 4.066815 2.259555 13 H 4.282461 4.207205 2.412203 4.322368 4.784046 14 H 3.429350 3.719464 3.038262 4.232427 3.551451 15 H 2.748004 4.458606 4.234075 3.038227 2.574483 16 H 3.479855 5.163925 4.324332 2.412035 3.745221 11 12 13 14 15 11 H 0.000000 12 H 2.866307 0.000000 13 H 5.162452 3.744271 0.000000 14 H 4.459725 2.572507 1.822977 0.000000 15 H 3.720366 3.545684 3.697696 2.641882 0.000000 16 H 4.207328 4.779752 3.913812 3.695026 1.822985 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): 4.6535067 3.1406230 2.1504710 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 224.5658111240 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) = -231.674748603 A.U. after 9 cycles Convg = 0.5681D-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= 2.06D+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= 5.79D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-05 9.38D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 7.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-10 5.47D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.65D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-15 1.71D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.63 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 -0.000921702 -0.000118516 0.000194640 2 6 -0.000191680 0.000865268 -0.000464710 3 6 0.001036330 0.006321986 0.000187227 4 6 0.001040969 -0.006316766 0.000211606 5 6 -0.000198095 -0.000866828 -0.000459612 6 6 -0.000906271 0.000115063 0.000165391 7 1 -0.000041514 -0.000011207 0.000075107 8 1 -0.000022027 -0.000146636 -0.000083290 9 1 -0.000024632 0.000146102 -0.000082907 10 1 -0.000125947 0.000010989 0.000017296 11 1 -0.000041771 0.000013696 0.000067450 12 1 -0.000132496 -0.000014305 0.000020823 13 1 0.000166274 0.000687250 0.000007198 14 1 0.000097411 0.000770100 0.000065624 15 1 0.000099371 -0.000769563 0.000067790 16 1 0.000165781 -0.000686634 0.000010368 ------------------------------------------------------------------- Cartesian Forces: Max 0.006321986 RMS 0.001355482 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 4.23794 # 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 1.196052 0.795240 0.204641 2 6 0 -0.030282 1.404336 -0.431854 3 6 0 -1.171364 1.585868 0.195301 4 6 0 -1.170985 -1.585718 0.197289 5 6 0 -0.030805 -1.404285 -0.431511 6 6 0 1.196782 -0.795429 0.202893 7 1 0 2.084607 1.144885 -0.306238 8 1 0 0.041865 1.640590 -1.478873 9 1 0 0.039643 -1.640471 -1.478659 10 1 0 1.270723 -1.130648 1.230212 11 1 0 2.084091 -1.143219 -0.311389 12 1 0 1.266589 1.128327 1.232888 13 1 0 -2.038501 1.973935 -0.304221 14 1 0 -1.292882 1.340310 1.234078 15 1 0 -1.291014 -1.340234 1.236264 16 1 0 -2.038875 -1.973617 -0.301054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509973 0.000000 3 C 2.495964 1.314665 0.000000 4 C 3.357362 3.261510 3.171586 0.000000 5 C 2.597648 2.808621 3.261101 1.314655 0.000000 6 C 1.590670 2.597606 3.358385 2.496179 1.510015 7 H 1.082949 2.134444 3.323756 4.278857 3.314955 8 H 2.209294 1.075765 2.068278 3.832700 3.220794 9 H 3.178595 3.220487 3.831180 2.068193 1.075763 10 H 2.183212 3.298670 3.796616 2.689974 2.128421 11 H 2.193746 3.312872 4.278158 3.324166 2.134331 12 H 1.083151 2.128244 2.688782 3.792133 3.296601 13 H 3.480028 2.091333 1.073333 3.698003 3.931846 14 H 2.748023 2.091312 1.074302 3.106675 3.449613 15 H 3.436566 3.450322 3.108053 1.074309 2.091340 16 H 4.288012 3.932190 3.697144 1.073333 2.091293 6 7 8 9 10 6 C 0.000000 7 H 2.193688 0.000000 8 H 3.177477 2.406988 0.000000 9 H 2.209227 3.648925 3.281062 0.000000 10 H 1.083155 2.863763 4.065587 3.018851 0.000000 11 H 1.082940 2.288111 3.644626 2.406147 1.743060 12 H 2.183254 1.743083 3.019273 4.064987 2.258980 13 H 4.288775 4.205632 2.412228 4.331503 4.789977 14 H 3.438481 3.717283 3.038391 4.244953 3.560578 15 H 2.748417 4.466536 4.246628 3.038355 2.570303 16 H 3.480168 5.169931 4.333501 2.412049 3.742835 11 12 13 14 15 11 H 0.000000 12 H 2.865837 0.000000 13 H 5.168410 3.741841 0.000000 14 H 4.467698 2.568235 1.823127 0.000000 15 H 3.718249 3.554593 3.730355 2.680546 0.000000 16 H 4.205772 4.785512 3.947553 3.727634 1.823134 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): 4.6641908 3.1142150 2.1412766 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 224.3669306940 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) = -231.675183451 A.U. after 9 cycles Convg = 0.6492D-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 2.35D+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= 5.75D-01 1.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 5.28D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-15 1.66D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.68 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 -0.000879058 -0.000104417 0.000209659 2 6 -0.000214615 0.000718949 -0.000452652 3 6 0.001024411 0.005946161 0.000167335 4 6 0.001029556 -0.005940817 0.000192749 5 6 -0.000221384 -0.000720232 -0.000448062 6 6 -0.000863114 0.000100534 0.000178965 7 1 -0.000039965 -0.000008881 0.000074099 8 1 -0.000033166 -0.000171173 -0.000081933 9 1 -0.000035932 0.000170759 -0.000081599 10 1 -0.000122468 0.000008838 0.000017960 11 1 -0.000040208 0.000011448 0.000066144 12 1 -0.000129208 -0.000012351 0.000021643 13 1 0.000154983 0.000630105 0.000001756 14 1 0.000106790 0.000750208 0.000063284 15 1 0.000108946 -0.000749727 0.000065542 16 1 0.000154433 -0.000629402 0.000005111 ------------------------------------------------------------------- Cartesian Forces: Max 0.005946161 RMS 0.001275519 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 4.38346 # 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 1.194098 0.795013 0.205131 2 6 0 -0.030704 1.405784 -0.432905 3 6 0 -1.169127 1.599001 0.195689 4 6 0 -1.168736 -1.598838 0.197736 5 6 0 -0.031242 -1.405736 -0.432553 6 6 0 1.194865 -0.795212 0.203312 7 1 0 2.083554 1.144680 -0.304262 8 1 0 0.040934 1.635687 -1.481393 9 1 0 0.038635 -1.635577 -1.481171 10 1 0 1.267460 -1.130447 1.230725 11 1 0 2.083029 -1.142942 -0.309631 12 1 0 1.263141 1.128028 1.233506 13 1 0 -2.034559 1.990307 -0.304259 14 1 0 -1.290024 1.360236 1.236190 15 1 0 -1.288095 -1.360148 1.238439 16 1 0 -2.034948 -1.989968 -0.300998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510056 0.000000 3 C 2.496261 1.314713 0.000000 4 C 3.363564 3.274230 3.197840 0.000000 5 C 2.598345 2.811520 3.273822 1.314704 0.000000 6 C 1.590227 2.598302 3.364636 2.496489 1.510100 7 H 1.082996 2.134200 3.322092 4.284424 3.315636 8 H 2.209272 1.075786 2.068380 3.839913 3.218001 9 H 3.175922 3.217692 3.838364 2.068290 1.075784 10 H 2.182802 3.299297 3.802386 2.687286 2.128122 11 H 2.193365 3.313467 4.283703 3.322535 2.134083 12 H 1.083153 2.127935 2.686039 3.797716 3.297141 13 H 3.480292 2.091328 1.073332 3.726072 3.944977 14 H 2.748349 2.091373 1.074368 3.138347 3.466963 15 H 3.445827 3.467679 3.139752 1.074375 2.091404 16 H 4.294069 3.945318 3.725190 1.073332 2.091285 6 7 8 9 10 6 C 0.000000 7 H 2.193303 0.000000 8 H 3.174754 2.408116 0.000000 9 H 2.209200 3.646456 3.271265 0.000000 10 H 1.083158 2.863285 4.063429 3.019859 0.000000 11 H 1.082987 2.287628 3.641972 2.407227 1.742987 12 H 2.182846 1.743011 3.020296 4.062807 2.258482 13 H 4.294872 4.204039 2.412275 4.339388 4.795687 14 H 3.447821 3.714901 3.038516 4.257262 3.569910 15 H 2.748769 4.474607 4.258970 3.038478 2.565868 16 H 3.480441 5.175722 4.341428 2.412084 3.740435 11 12 13 14 15 11 H 0.000000 12 H 2.865448 0.000000 13 H 5.174148 3.739395 0.000000 14 H 4.475818 2.563704 1.823268 0.000000 15 H 3.715935 3.563685 3.763333 2.720386 0.000000 16 H 4.204196 4.791033 3.980277 3.760549 1.823274 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): 4.6751339 3.0884595 2.1323558 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 224.1755104593 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) = -231.675594488 A.U. after 9 cycles Convg = 0.7189D-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= 2.05D+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= 5.71D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-05 9.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-10 5.07D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-12 2.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-15 1.62D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.74 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 -0.000837349 -0.000093254 0.000223445 2 6 -0.000237087 0.000579624 -0.000439498 3 6 0.001012333 0.005599887 0.000147522 4 6 0.001017980 -0.005594452 0.000174051 5 6 -0.000244261 -0.000580584 -0.000435368 6 6 -0.000820853 0.000088928 0.000191241 7 1 -0.000038580 -0.000006760 0.000072801 8 1 -0.000043678 -0.000193700 -0.000079485 9 1 -0.000046620 0.000193424 -0.000079190 10 1 -0.000118759 0.000006718 0.000018427 11 1 -0.000038810 0.000009413 0.000064527 12 1 -0.000125710 -0.000010440 0.000022273 13 1 0.000144543 0.000578296 -0.000003203 14 1 0.000115281 0.000731299 0.000059882 15 1 0.000117640 -0.000730897 0.000062235 16 1 0.000143929 -0.000577502 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.005599887 RMS 0.001202148 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 4.52899 # 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 1.192134 0.794798 0.205680 2 6 0 -0.031197 1.406986 -0.433981 3 6 0 -1.166800 1.612070 0.196049 4 6 0 -1.166395 -1.611894 0.198161 5 6 0 -0.031753 -1.406940 -0.433619 6 6 0 1.192942 -0.795008 0.203782 7 1 0 2.082480 1.144521 -0.302218 8 1 0 0.039679 1.629910 -1.484048 9 1 0 0.037293 -1.629805 -1.483819 10 1 0 1.264125 -1.130294 1.231279 11 1 0 2.081944 -1.142705 -0.307826 12 1 0 1.259604 1.127767 1.234177 13 1 0 -2.030658 2.006171 -0.304423 14 1 0 -1.286797 1.380733 1.238393 15 1 0 -1.284797 -1.380634 1.240711 16 1 0 -2.031065 -2.005808 -0.301057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510125 0.000000 3 C 2.496516 1.314759 0.000000 4 C 3.369701 3.286627 3.223965 0.000000 5 C 2.598895 2.813926 3.286219 1.314749 0.000000 6 C 1.589808 2.598853 3.370826 2.496759 1.510171 7 H 1.083044 2.133982 3.320345 4.289918 3.316203 8 H 2.209241 1.075807 2.068486 3.846263 3.214181 9 H 3.172817 3.213869 3.844678 2.068391 1.075805 10 H 2.182434 3.299809 3.808104 2.684530 2.127844 11 H 2.193027 3.313941 4.289174 3.320824 2.133861 12 H 1.083155 2.127647 2.683225 3.803228 3.297558 13 H 3.480520 2.091328 1.073331 3.753657 3.957479 14 H 2.748620 2.091424 1.074429 3.170551 3.484520 15 H 3.455283 3.485245 3.171990 1.074435 2.091458 16 H 4.299905 3.957815 3.752746 1.073331 2.091282 6 7 8 9 10 6 C 0.000000 7 H 2.192963 0.000000 8 H 3.171595 2.409432 0.000000 9 H 2.209164 3.643605 3.259716 0.000000 10 H 1.083159 2.862884 4.060911 3.020991 0.000000 11 H 1.083033 2.287232 3.638920 2.408491 1.742936 12 H 2.182481 1.742961 3.021442 4.060265 2.258068 13 H 4.300753 4.202422 2.412340 4.346000 4.801187 14 H 3.457365 3.712318 3.038637 4.269308 3.579457 15 H 2.749067 4.482811 4.271057 3.038597 2.561203 16 H 3.480677 5.181295 4.348090 2.412137 3.738028 11 12 13 14 15 11 H 0.000000 12 H 2.865145 0.000000 13 H 5.179665 3.736939 0.000000 14 H 4.484077 2.558940 1.823399 0.000000 15 H 3.713425 3.572968 3.796604 2.761368 0.000000 16 H 4.202599 4.796325 4.011981 3.793744 1.823405 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): 4.6863279 3.0633832 2.1237171 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 223.9918921311 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) = -231.675983879 A.U. after 9 cycles Convg = 0.7728D-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= 2.05D+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= 5.67D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-05 8.41D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.52D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-10 4.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-15 1.57D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 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 -0.000797045 -0.000084476 0.000235803 2 6 -0.000258794 0.000449110 -0.000425157 3 6 0.001000212 0.005281495 0.000127778 4 6 0.001006357 -0.005276012 0.000155509 5 6 -0.000266436 -0.000449695 -0.000421441 6 6 -0.000779962 0.000079698 0.000202018 7 1 -0.000037350 -0.000004847 0.000071249 8 1 -0.000053506 -0.000213977 -0.000075963 9 1 -0.000056640 0.000213861 -0.000075697 10 1 -0.000114861 0.000004662 0.000018707 11 1 -0.000037570 0.000007592 0.000062633 12 1 -0.000122041 -0.000008602 0.000022728 13 1 0.000134947 0.000531488 -0.000007648 14 1 0.000122926 0.000713206 0.000055470 15 1 0.000125497 -0.000712905 0.000057919 16 1 0.000134266 -0.000530599 -0.000003908 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281495 RMS 0.001135071 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 4.67451 # 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 1.190164 0.794592 0.206288 2 6 0 -0.031766 1.407933 -0.435074 3 6 0 -1.164386 1.625065 0.196375 4 6 0 -1.163965 -1.624876 0.198559 5 6 0 -0.032342 -1.407888 -0.434704 6 6 0 1.191016 -0.794815 0.204302 7 1 0 2.081382 1.144409 -0.300117 8 1 0 0.038093 1.623263 -1.486815 9 1 0 0.035609 -1.623159 -1.486579 10 1 0 1.260733 -1.130193 1.231871 11 1 0 2.080836 -1.142507 -0.305987 12 1 0 1.255993 1.127545 1.234896 13 1 0 -2.026802 2.021531 -0.304715 14 1 0 -1.283204 1.401774 1.240663 15 1 0 -1.281123 -1.401667 1.243059 16 1 0 -2.027228 -2.021139 -0.301232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510181 0.000000 3 C 2.496736 1.314802 0.000000 4 C 3.375768 3.298681 3.249941 0.000000 5 C 2.599290 2.815821 3.298270 1.314792 0.000000 6 C 1.589408 2.599249 3.376952 2.496993 1.510229 7 H 1.083091 2.133788 3.318516 4.295334 3.316649 8 H 2.209200 1.075828 2.068595 3.851731 3.209326 9 H 3.169277 3.209007 3.850102 2.068495 1.075826 10 H 2.182108 3.300204 3.813778 2.681717 2.127587 11 H 2.192732 3.314286 4.294565 3.319033 2.133662 12 H 1.083156 2.127379 2.680353 3.808676 3.297846 13 H 3.480715 2.091331 1.073330 3.780748 3.969343 14 H 2.748846 2.091466 1.074483 3.203249 3.502243 15 H 3.464926 3.502982 3.204728 1.074490 2.091503 16 H 4.305523 3.969675 3.779803 1.073330 2.091282 6 7 8 9 10 6 C 0.000000 7 H 2.192664 0.000000 8 H 3.167998 2.410931 0.000000 9 H 2.209118 3.640373 3.246423 0.000000 10 H 1.083160 2.862563 4.058032 3.022237 0.000000 11 H 1.083080 2.286923 3.635469 2.409933 1.742907 12 H 2.182158 1.742933 3.022703 4.057357 2.257745 13 H 4.306420 4.200778 2.412419 4.351334 4.806490 14 H 3.467104 3.709539 3.038753 4.281044 3.589227 15 H 2.749320 4.491140 4.282844 3.038712 2.556337 16 H 3.480881 5.186653 4.353484 2.412204 3.735623 11 12 13 14 15 11 H 0.000000 12 H 2.864929 0.000000 13 H 5.184961 3.734482 0.000000 14 H 4.492466 2.553970 1.823521 0.000000 15 H 3.710725 3.582449 3.830134 2.803443 0.000000 16 H 4.200976 4.801400 4.042672 3.827185 1.823528 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): 4.6977681 3.0390025 2.1153641 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 223.8163039578 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) = -231.676353640 A.U. after 9 cycles Convg = 0.8132D-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= 2.04D+01 2.34D+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= 5.62D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-05 9.15D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-10 4.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-15 1.52D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.85 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 -0.000758501 -0.000077625 0.000246568 2 6 -0.000279460 0.000328830 -0.000409550 3 6 0.000988085 0.004989254 0.000108107 4 6 0.000994727 -0.004983772 0.000137134 5 6 -0.000287644 -0.000328980 -0.000406207 6 6 -0.000740803 0.000072388 0.000211126 7 1 -0.000036267 -0.000003143 0.000069468 8 1 -0.000062589 -0.000231804 -0.000071421 9 1 -0.000065934 0.000231869 -0.000071170 10 1 -0.000110806 0.000002695 0.000018812 11 1 -0.000036480 0.000005988 0.000060488 12 1 -0.000118234 -0.000006863 0.000023017 13 1 0.000126189 0.000489356 -0.000011562 14 1 0.000129745 0.000695746 0.000050130 15 1 0.000132536 -0.000695569 0.000052674 16 1 0.000125435 -0.000488369 -0.000007616 ------------------------------------------------------------------- Cartesian Forces: Max 0.004989254 RMS 0.001073927 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 4.82003 # 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 1.188195 0.794391 0.206953 2 6 0 -0.032412 1.408621 -0.436177 3 6 0 -1.161888 1.637978 0.196663 4 6 0 -1.161449 -1.637774 0.198926 5 6 0 -0.033011 -1.408575 -0.435798 6 6 0 1.189095 -0.794629 0.204871 7 1 0 2.080259 1.144342 -0.297970 8 1 0 0.036172 1.615769 -1.489666 9 1 0 0.033578 -1.615659 -1.489426 10 1 0 1.257301 -1.130146 1.232495 11 1 0 2.079700 -1.142347 -0.304127 12 1 0 1.252323 1.127364 1.235662 13 1 0 -2.022992 2.036397 -0.305131 14 1 0 -1.279250 1.423325 1.242975 15 1 0 -1.277077 -1.423215 1.245457 16 1 0 -2.023441 -2.035971 -0.301520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510224 0.000000 3 C 2.496925 1.314841 0.000000 4 C 3.381762 3.310378 3.275752 0.000000 5 C 2.599525 2.817196 3.309963 1.314831 0.000000 6 C 1.589021 2.599486 3.383011 2.497196 1.510274 7 H 1.083139 2.133617 3.316603 4.300668 3.316970 8 H 2.209148 1.075850 2.068707 3.856316 3.203448 9 H 3.165309 3.203117 3.854632 2.068601 1.075848 10 H 2.181824 3.300480 3.819416 2.678863 2.127353 11 H 2.192473 3.314497 4.299871 3.317161 2.133486 12 H 1.083156 2.127133 2.677436 3.814067 3.298007 13 H 3.480881 2.091336 1.073329 3.807344 3.980570 14 H 2.749033 2.091500 1.074532 3.236393 3.520092 15 H 3.474742 3.520849 3.237922 1.074539 2.091539 16 H 4.310928 3.980897 3.806358 1.073330 2.091284 6 7 8 9 10 6 C 0.000000 7 H 2.192403 0.000000 8 H 3.163969 2.412607 0.000000 9 H 2.209061 3.636767 3.231429 0.000000 10 H 1.083160 2.862321 4.054796 3.023586 0.000000 11 H 1.083128 2.286698 3.631627 2.411550 1.742899 12 H 2.181876 1.742926 3.024066 4.054087 2.257518 13 H 4.311880 4.199104 2.412511 4.355405 4.811613 14 H 3.477025 3.706567 3.038865 4.292430 3.599225 15 H 2.749535 4.499580 4.294292 3.038822 2.551300 16 H 3.481055 5.191797 4.357626 2.412283 3.733228 11 12 13 14 15 11 H 0.000000 12 H 2.864802 0.000000 13 H 5.190039 3.732034 0.000000 14 H 4.500972 2.548825 1.823635 0.000000 15 H 3.707837 3.592132 3.863888 2.846541 0.000000 16 H 4.199326 4.806271 4.072370 3.860831 1.823641 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): 4.7094532 3.0153225 2.1072948 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 223.6488432877 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) = -231.676705612 A.U. after 9 cycles Convg = 0.8432D-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= 2.03D+01 2.34D+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= 5.58D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 7.36D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-10 4.78D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.50D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.91 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 -0.000721967 -0.000072312 0.000255617 2 6 -0.000298834 0.000219833 -0.000392621 3 6 0.000975934 0.004721360 0.000088527 4 6 0.000983076 -0.004715938 0.000118948 5 6 -0.000307644 -0.000219478 -0.000389609 6 6 -0.000703628 0.000066611 0.000218432 7 1 -0.000035322 -0.000001648 0.000067484 8 1 -0.000070873 -0.000247025 -0.000065952 9 1 -0.000074451 0.000247294 -0.000065700 10 1 -0.000106617 0.000000838 0.000018752 11 1 -0.000035533 0.000004600 0.000058113 12 1 -0.000114313 -0.000005246 0.000023154 13 1 0.000118250 0.000451582 -0.000014947 14 1 0.000135741 0.000678731 0.000043975 15 1 0.000138763 -0.000678705 0.000046610 16 1 0.000117418 -0.000450496 -0.000010783 ------------------------------------------------------------------- Cartesian Forces: Max 0.004721360 RMS 0.001018301 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 4.96555 # 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 1.186229 0.794194 0.207672 2 6 0 -0.033137 1.409052 -0.437282 3 6 0 -1.159309 1.650801 0.196907 4 6 0 -1.158850 -1.650582 0.199256 5 6 0 -0.033761 -1.409005 -0.436895 6 6 0 1.187181 -0.794448 0.205484 7 1 0 2.079108 1.144319 -0.295789 8 1 0 0.033920 1.607464 -1.492571 9 1 0 0.031203 -1.607343 -1.492327 10 1 0 1.253847 -1.130156 1.233147 11 1 0 2.078537 -1.142223 -0.302261 12 1 0 1.248609 1.127225 1.236469 13 1 0 -2.019229 2.050787 -0.305669 14 1 0 -1.274945 1.445345 1.245300 15 1 0 -1.272667 -1.445235 1.247876 16 1 0 -2.019704 -2.050323 -0.301915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510254 0.000000 3 C 2.497086 1.314877 0.000000 4 C 3.387683 3.321712 3.301384 0.000000 5 C 2.599601 2.818057 3.321291 1.314867 0.000000 6 C 1.588644 2.599565 3.389002 2.497372 1.510308 7 H 1.083188 2.133467 3.314607 4.305916 3.317166 8 H 2.209084 1.075872 2.068818 3.860032 3.196579 9 H 3.160927 3.196232 3.858281 2.068707 1.075869 10 H 2.181580 3.300642 3.825027 2.675982 2.127141 11 H 2.192249 3.314574 4.305090 3.315211 2.133331 12 H 1.083155 2.126909 2.674489 3.819408 3.298042 13 H 3.481021 2.091341 1.073328 3.833450 3.991173 14 H 2.749189 2.091527 1.074575 3.269931 3.538026 15 H 3.484715 3.538807 3.271518 1.074582 2.091568 16 H 4.316128 3.991497 3.832416 1.073329 2.091287 6 7 8 9 10 6 C 0.000000 7 H 2.192174 0.000000 8 H 3.159523 2.414454 0.000000 9 H 2.208992 3.632804 3.214808 0.000000 10 H 1.083159 2.862156 4.051213 3.025024 0.000000 11 H 1.083175 2.286551 3.627406 2.413332 1.742911 12 H 2.181634 1.742939 3.025518 4.050465 2.257389 13 H 4.317141 4.197398 2.412611 4.358250 4.816573 14 H 3.487112 3.703409 3.038971 4.303431 3.609451 15 H 2.749720 4.508115 4.305369 3.038926 2.546127 16 H 3.481205 5.196733 4.360555 2.412370 3.730852 11 12 13 14 15 11 H 0.000000 12 H 2.864762 0.000000 13 H 5.194902 3.729601 0.000000 14 H 4.509577 2.543541 1.823739 0.000000 15 H 3.704769 3.602015 3.897824 2.890582 0.000000 16 H 4.197645 4.810957 4.101112 3.894641 1.823746 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): 4.7213851 2.9923369 2.0995011 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 223.4894701647 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) = -231.677041445 A.U. after 9 cycles Convg = 0.8565D-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= 2.03D+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= 5.54D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-05 8.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 7.25D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 4.65D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-15 1.49D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.96 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 -0.000687600 -0.000068208 0.000262870 2 6 -0.000316693 0.000122816 -0.000374351 3 6 0.000963698 0.004475949 0.000069070 4 6 0.000971343 -0.004470654 0.000100993 5 6 -0.000326227 -0.000121882 -0.000371629 6 6 -0.000668598 0.000062039 0.000223845 7 1 -0.000034505 -0.000000359 0.000065319 8 1 -0.000078312 -0.000259530 -0.000059685 9 1 -0.000082146 0.000260029 -0.000059413 10 1 -0.000102315 -0.000000892 0.000018538 11 1 -0.000034721 0.000003425 0.000055530 12 1 -0.000110297 -0.000003768 0.000023150 13 1 0.000111103 0.000417849 -0.000017821 14 1 0.000140907 0.000661977 0.000037145 15 1 0.000144175 -0.000662128 0.000039866 16 1 0.000110187 -0.000416662 -0.000013426 ------------------------------------------------------------------- Cartesian Forces: Max 0.004475949 RMS 0.000967731 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 5.11107 # 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 1.184269 0.793998 0.208443 2 6 0 -0.033940 1.409236 -0.438379 3 6 0 -1.156654 1.663530 0.197102 4 6 0 -1.156171 -1.663296 0.199546 5 6 0 -0.034592 -1.409185 -0.437985 6 6 0 1.185278 -0.794271 0.206139 7 1 0 2.077929 1.144338 -0.293588 8 1 0 0.031342 1.598403 -1.495498 9 1 0 0.028488 -1.598261 -1.495251 10 1 0 1.250386 -1.130222 1.233820 11 1 0 2.077344 -1.142130 -0.300403 12 1 0 1.244867 1.127127 1.237313 13 1 0 -2.015511 2.064727 -0.306324 14 1 0 -1.270301 1.467787 1.247607 15 1 0 -1.267905 -1.467685 1.250288 16 1 0 -2.016017 -2.064218 -0.302412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510274 0.000000 3 C 2.497225 1.314910 0.000000 4 C 3.393529 3.332688 3.326827 0.000000 5 C 2.599520 2.818421 3.332256 1.314899 0.000000 6 C 1.588272 2.599488 3.394924 2.497525 1.510330 7 H 1.083236 2.133337 3.312531 4.311078 3.317239 8 H 2.209009 1.075893 2.068930 3.862906 3.188772 9 H 3.156154 3.188403 3.861075 2.068813 1.075891 10 H 2.181374 3.300695 3.830623 2.673090 2.126951 11 H 2.192054 3.314517 4.310218 3.313184 2.133195 12 H 1.083153 2.126706 2.671529 3.824710 3.297956 13 H 3.481139 2.091347 1.073328 3.859083 4.001179 14 H 2.749321 2.091546 1.074613 3.303807 3.556003 15 H 3.494826 3.556817 3.305463 1.074619 2.091590 16 H 4.321134 4.001499 3.857994 1.073329 2.091289 6 7 8 9 10 6 C 0.000000 7 H 2.191976 0.000000 8 H 3.154683 2.416460 0.000000 9 H 2.208912 3.628505 3.196665 0.000000 10 H 1.083158 2.862066 4.047300 3.026537 0.000000 11 H 1.083223 2.286478 3.622830 2.415270 1.742941 12 H 2.181431 1.742970 3.027045 4.046507 2.257358 13 H 4.322214 4.195656 2.412717 4.359926 4.821392 14 H 3.497346 3.700074 3.039072 4.314020 3.619903 15 H 2.749880 4.516727 4.316049 3.039025 2.540855 16 H 3.481332 5.201471 4.362330 2.412463 3.728504 11 12 13 14 15 11 H 0.000000 12 H 2.864806 0.000000 13 H 5.199560 3.727194 0.000000 14 H 4.518266 2.538154 1.823836 0.000000 15 H 3.701530 3.612096 3.931906 2.935474 0.000000 16 H 4.195933 4.815474 4.128946 3.928576 1.823842 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): 4.7335700 2.9700264 2.0919692 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 223.3379966857 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) = -231.677362608 A.U. after 9 cycles Convg = 0.6251D-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= 2.02D+01 2.32D+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= 5.50D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-05 8.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-07 7.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-10 4.52D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-15 1.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 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 -0.000655474 -0.000065036 0.000268295 2 6 -0.000332873 0.000038156 -0.000354760 3 6 0.000951300 0.004251095 0.000049785 4 6 0.000959461 -0.004245999 0.000083319 5 6 -0.000343237 -0.000036560 -0.000352289 6 6 -0.000635789 0.000058392 0.000227322 7 1 -0.000033802 0.000000734 0.000062995 8 1 -0.000084869 -0.000269264 -0.000052770 9 1 -0.000088985 0.000270018 -0.000052454 10 1 -0.000097916 -0.000002483 0.000018181 11 1 -0.000034029 0.000002456 0.000052760 12 1 -0.000106206 -0.000002440 0.000023018 13 1 0.000104714 0.000387842 -0.000020212 14 1 0.000145236 0.000645309 0.000029790 15 1 0.000148764 -0.000645664 0.000032592 16 1 0.000103705 -0.000386555 -0.000015571 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251095 RMS 0.000921721 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 5.25659 # 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 1.182318 0.793803 0.209261 2 6 0 -0.034820 1.409187 -0.439460 3 6 0 -1.153925 1.676163 0.197244 4 6 0 -1.153418 -1.675915 0.199793 5 6 0 -0.035505 -1.409130 -0.439059 6 6 0 1.183388 -0.794097 0.206830 7 1 0 2.076720 1.144393 -0.291378 8 1 0 0.028451 1.588650 -1.498413 9 1 0 0.025442 -1.588477 -1.498165 10 1 0 1.246936 -1.130344 1.234509 11 1 0 2.076118 -1.142066 -0.298568 12 1 0 1.241112 1.127068 1.238189 13 1 0 -2.011835 2.078247 -0.307088 14 1 0 -1.265335 1.490601 1.249867 15 1 0 -1.262807 -1.490514 1.252663 16 1 0 -2.012375 -2.077688 -0.303003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510285 0.000000 3 C 2.497345 1.314939 0.000000 4 C 3.399302 3.343315 3.352079 0.000000 5 C 2.599292 2.818316 3.342869 1.314928 0.000000 6 C 1.587902 2.599265 3.400781 2.497661 1.510343 7 H 1.083286 2.133223 3.310377 4.316152 3.317194 8 H 2.208923 1.075914 2.069039 3.864984 3.180095 9 H 3.151019 3.179698 3.863055 2.068916 1.075912 10 H 2.181204 3.300650 3.836214 2.670203 2.126783 11 H 2.191885 3.314333 4.315255 3.311082 2.133076 12 H 1.083150 2.126523 2.668572 3.829981 3.297758 13 H 3.481239 2.091352 1.073327 3.884268 4.010622 14 H 2.749434 2.091560 1.074645 3.337964 3.573987 15 H 3.505057 3.574843 3.339702 1.074652 2.091606 16 H 4.325961 4.010941 3.883115 1.073328 2.091291 6 7 8 9 10 6 C 0.000000 7 H 2.191802 0.000000 8 H 3.149479 2.418615 0.000000 9 H 2.208819 3.623900 3.177129 0.000000 10 H 1.083155 2.862045 4.043080 3.028108 0.000000 11 H 1.083272 2.286470 3.617925 2.417351 1.742988 12 H 2.181263 1.743019 3.028629 4.042236 2.257423 13 H 4.327115 4.193878 2.412826 4.360508 4.826093 14 H 3.507707 3.696569 3.039167 4.324177 3.630578 15 H 2.750024 4.525399 4.326317 3.039118 2.535520 16 H 3.481442 5.206020 4.363028 2.412559 3.726193 11 12 13 14 15 11 H 0.000000 12 H 2.864931 0.000000 13 H 5.204023 3.724821 0.000000 14 H 4.527018 2.532700 1.823924 0.000000 15 H 3.698129 3.622369 3.966096 2.981117 0.000000 16 H 4.194185 4.819846 4.155937 3.962595 1.823931 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): 4.7460171 2.9483621 2.0846802 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 223.1941087205 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) = -231.677670351 A.U. after 9 cycles Convg = 0.9126D-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= 2.01D+01 2.32D+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 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-05 8.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-07 7.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.86D-10 4.47D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-15 1.47D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.08 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 -0.000625616 -0.000062564 0.000271895 2 6 -0.000347164 -0.000034072 -0.000333923 3 6 0.000938609 0.004044861 0.000030751 4 6 0.000947284 -0.004040045 0.000066023 5 6 -0.000358484 0.000036413 -0.000331646 6 6 -0.000605224 0.000055455 0.000228855 7 1 -0.000033206 0.000001632 0.000060537 8 1 -0.000090523 -0.000276225 -0.000045390 9 1 -0.000094947 0.000277261 -0.000045016 10 1 -0.000093441 -0.000003926 0.000017694 11 1 -0.000033453 0.000001687 0.000049821 12 1 -0.000102061 -0.000001278 0.000022774 13 1 0.000099030 0.000361234 -0.000022172 14 1 0.000148728 0.000628575 0.000022097 15 1 0.000152537 -0.000629164 0.000024961 16 1 0.000097932 -0.000359844 -0.000017262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004044861 RMS 0.000879760 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 5.40212 # 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 1.180375 0.793606 0.210122 2 6 0 -0.035775 1.408924 -0.440516 3 6 0 -1.151127 1.688702 0.197329 4 6 0 -1.150592 -1.688440 0.199992 5 6 0 -0.036496 -1.408857 -0.440107 6 6 0 1.181511 -0.793925 0.207551 7 1 0 2.075478 1.144482 -0.289171 8 1 0 0.025262 1.578281 -1.501283 9 1 0 0.022080 -1.578065 -1.501034 10 1 0 1.243514 -1.130522 1.235208 11 1 0 2.074858 -1.142025 -0.296770 12 1 0 1.237358 1.127047 1.239092 13 1 0 -2.008196 2.091386 -0.307955 14 1 0 -1.260066 1.513735 1.252050 15 1 0 -1.257389 -1.513674 1.254973 16 1 0 -2.008775 -2.090772 -0.303679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510286 0.000000 3 C 2.497452 1.314965 0.000000 4 C 3.405006 3.353614 3.377143 0.000000 5 C 2.598927 2.817781 3.353148 1.314953 0.000000 6 C 1.587533 2.598907 3.406574 2.497783 1.510346 7 H 1.083336 2.133125 3.308147 4.321140 3.317041 8 H 2.208825 1.075934 2.069146 3.866321 3.170632 9 H 3.145557 3.170197 3.864275 2.069017 1.075932 10 H 2.181068 3.300517 3.841813 2.667337 2.126635 11 H 2.191736 3.314027 4.320201 3.308908 2.132971 12 H 1.083147 2.126359 2.665632 3.835232 3.297457 13 H 3.481325 2.091357 1.073327 3.909037 4.019548 14 H 2.749537 2.091567 1.074671 3.372349 3.591945 15 H 3.515388 3.592854 3.374184 1.074679 2.091617 16 H 4.330625 4.019866 3.907812 1.073328 2.091292 6 7 8 9 10 6 C 0.000000 7 H 2.191650 0.000000 8 H 3.143945 2.420905 0.000000 9 H 2.208715 3.619022 3.156348 0.000000 10 H 1.083152 2.862086 4.038580 3.029722 0.000000 11 H 1.083321 2.286520 3.612722 2.419562 1.743050 12 H 2.181129 1.743082 3.030255 4.037675 2.257580 13 H 4.331858 4.192060 2.412936 4.360084 4.830699 14 H 3.518177 3.692907 3.039256 4.333890 3.641468 15 H 2.750157 4.534112 4.336165 3.039205 2.530160 16 H 3.481537 5.210394 4.362741 2.412654 3.723928 11 12 13 14 15 11 H 0.000000 12 H 2.865129 0.000000 13 H 5.208301 3.722489 0.000000 14 H 4.535816 2.527217 1.824005 0.000000 15 H 3.694578 3.632826 4.000363 3.027412 0.000000 16 H 4.192402 4.824094 4.182160 3.996665 1.824012 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): 4.7587395 2.9273038 2.0776105 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 223.0573632090 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) = -231.677965756 A.U. after 9 cycles Convg = 0.9453D-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= 2.00D+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= 5.42D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-05 8.46D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 6.87D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-15 1.45D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.13 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 -0.000597968 -0.000060583 0.000273739 2 6 -0.000359544 -0.000094022 -0.000311974 3 6 0.000925585 0.003855298 0.000012035 4 6 0.000934802 -0.003850842 0.000049165 5 6 -0.000371949 0.000097207 -0.000309856 6 6 -0.000576849 0.000052994 0.000228489 7 1 -0.000032694 0.000002357 0.000057979 8 1 -0.000095261 -0.000280452 -0.000037693 9 1 -0.000100028 0.000281796 -0.000037226 10 1 -0.000088903 -0.000005217 0.000017090 11 1 -0.000032971 0.000001105 0.000046747 12 1 -0.000097880 -0.000000279 0.000022433 13 1 0.000094002 0.000337723 -0.000023732 14 1 0.000151376 0.000611633 0.000014210 15 1 0.000155483 -0.000612483 0.000017133 16 1 0.000092798 -0.000336234 -0.000018538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855298 RMS 0.000841339 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 5.54764 # 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 1.178442 0.793408 0.211021 2 6 0 -0.036801 1.408469 -0.441537 3 6 0 -1.148265 1.701152 0.197353 4 6 0 -1.147699 -1.700876 0.200141 5 6 0 -0.037565 -1.408391 -0.441121 6 6 0 1.179648 -0.793753 0.208298 7 1 0 2.074202 1.144600 -0.286977 8 1 0 0.021792 1.567378 -1.504077 9 1 0 0.018417 -1.567105 -1.503828 10 1 0 1.240133 -1.130753 1.235909 11 1 0 2.073561 -1.142002 -0.295023 12 1 0 1.233619 1.127059 1.240018 13 1 0 -2.004586 2.104187 -0.308916 14 1 0 -1.254514 1.537139 1.254130 15 1 0 -1.251671 -1.537113 1.257191 16 1 0 -2.005210 -2.103511 -0.304431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510281 0.000000 3 C 2.497548 1.314988 0.000000 4 C 3.410645 3.363610 3.402029 0.000000 5 C 2.598438 2.816861 3.363117 1.314975 0.000000 6 C 1.587163 2.598426 3.412308 2.497896 1.510343 7 H 1.083386 2.133038 3.305846 4.326045 3.316789 8 H 2.208717 1.075954 2.069249 3.866982 3.160475 9 H 3.139807 3.159993 3.864798 2.069114 1.075951 10 H 2.180962 3.300309 3.847431 2.664507 2.126506 11 H 2.191605 3.313609 4.325057 3.306667 2.132877 12 H 1.083144 2.126214 2.662724 3.840473 3.297066 13 H 3.481399 2.091360 1.073327 3.933433 4.028008 14 H 2.749634 2.091570 1.074694 3.406911 3.609846 15 H 3.525798 3.610823 3.408858 1.074701 2.091623 16 H 4.335143 4.028329 3.932124 1.073328 2.091292 6 7 8 9 10 6 C 0.000000 7 H 2.191514 0.000000 8 H 3.138120 2.423316 0.000000 9 H 2.208599 3.613907 3.134485 0.000000 10 H 1.083149 2.862182 4.033831 3.031362 0.000000 11 H 1.083370 2.286617 3.607258 2.421889 1.743124 12 H 2.181026 1.743158 3.031907 4.032856 2.257825 13 H 4.336463 4.190202 2.413044 4.358754 4.835237 14 H 3.528735 3.689099 3.039339 4.343157 3.652567 15 H 2.750287 4.542849 4.345593 3.039285 2.524811 16 H 3.481621 5.214608 4.361573 2.412747 3.721715 11 12 13 14 15 11 H 0.000000 12 H 2.865396 0.000000 13 H 5.212410 3.720207 0.000000 14 H 4.544641 2.521740 1.824079 0.000000 15 H 3.690888 3.643457 4.034680 3.074255 0.000000 16 H 4.190580 4.828242 4.207701 4.030755 1.824086 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): 4.7717527 2.9068045 2.0707333 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 222.9272221422 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) = -231.678249711 A.U. after 9 cycles Convg = 0.9643D-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= 2.00D+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= 5.38D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-05 8.53D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-07 6.72D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-10 4.26D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-15 1.44D-08. Inverted reduced A of dimension 313 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 -0.000572474 -0.000058946 0.000273909 2 6 -0.000369873 -0.000142073 -0.000289076 3 6 0.000912092 0.003680517 -0.000006249 4 6 0.000921867 -0.003676509 0.000032879 5 6 -0.000383512 0.000146198 -0.000287061 6 6 -0.000550600 0.000050878 0.000226289 7 1 -0.000032254 0.000002916 0.000055348 8 1 -0.000099086 -0.000282034 -0.000029875 9 1 -0.000104229 0.000283714 -0.000029288 10 1 -0.000084327 -0.000006353 0.000016382 11 1 -0.000032572 0.000000698 0.000043557 12 1 -0.000093690 0.000000548 0.000022012 13 1 0.000089574 0.000316990 -0.000024950 14 1 0.000153197 0.000594372 0.000006303 15 1 0.000157625 -0.000595513 0.000009270 16 1 0.000088260 -0.000315404 -0.000019449 ------------------------------------------------------------------- Cartesian Forces: Max 0.003680517 RMS 0.000805964 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 5.69316 # 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 1.176515 0.793207 0.211954 2 6 0 -0.037897 1.407850 -0.442516 3 6 0 -1.145340 1.713518 0.197314 4 6 0 -1.144741 -1.713229 0.200239 5 6 0 -0.038709 -1.407755 -0.442093 6 6 0 1.177799 -0.793581 0.209064 7 1 0 2.072890 1.144744 -0.284804 8 1 0 0.018062 1.556027 -1.506767 9 1 0 0.014469 -1.555681 -1.506518 10 1 0 1.236808 -1.131034 1.236609 11 1 0 2.072225 -1.141992 -0.293338 12 1 0 1.229904 1.127101 1.240962 13 1 0 -2.000996 2.116697 -0.309964 14 1 0 -1.248703 1.560761 1.256080 15 1 0 -1.245674 -1.560785 1.259293 16 1 0 -2.001671 -2.115953 -0.305249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510269 0.000000 3 C 2.497638 1.315008 0.000000 4 C 3.416225 3.373333 3.426749 0.000000 5 C 2.597842 2.815605 3.372806 1.314995 0.000000 6 C 1.586791 2.597839 3.417990 2.498003 1.510333 7 H 1.083436 2.132960 3.303475 4.330869 3.316450 8 H 2.208599 1.075972 2.069348 3.867042 3.149724 9 H 3.133811 3.149183 3.864694 2.069205 1.075969 10 H 2.180884 3.300040 3.853081 2.661726 2.126395 11 H 2.191487 3.313090 4.329827 3.304361 2.132792 12 H 1.083140 2.126085 2.659863 3.845714 3.296596 13 H 3.481465 2.091361 1.073327 3.957501 4.036061 14 H 2.749731 2.091570 1.074711 3.441601 3.627667 15 H 3.536269 3.628728 3.443679 1.074719 2.091625 16 H 4.339537 4.036389 3.956099 1.073329 2.091289 6 7 8 9 10 6 C 0.000000 7 H 2.191391 0.000000 8 H 3.132048 2.425833 0.000000 9 H 2.208473 3.608597 3.111710 0.000000 10 H 1.083145 2.862323 4.028864 3.033015 0.000000 11 H 1.083420 2.286752 3.601570 2.424315 1.743210 12 H 2.180951 1.743244 3.033571 4.027809 2.258149 13 H 4.340949 4.188302 2.413147 4.356627 4.839733 14 H 3.539361 3.685156 3.039414 4.351983 3.663864 15 H 2.750418 4.551591 4.354610 3.039358 2.519507 16 H 3.481697 5.218679 4.359633 2.412835 3.719561 11 12 13 14 15 11 H 0.000000 12 H 2.865723 0.000000 13 H 5.216365 3.717981 0.000000 14 H 4.553475 2.516303 1.824145 0.000000 15 H 3.687072 3.654251 4.069023 3.121549 0.000000 16 H 4.188720 4.832312 4.232652 4.064841 1.824153 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): 4.7850751 2.8868109 2.0640191 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 222.8030696058 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) = -231.678522941 A.U. after 9 cycles Convg = 0.9788D-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= 1.99D+01 2.30D+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= 5.34D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-05 8.59D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-10 4.14D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-15 1.43D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 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 -0.000549031 -0.000057519 0.000272534 2 6 -0.000378114 -0.000178770 -0.000265452 3 6 0.000898059 0.003518691 -0.000023996 4 6 0.000908417 -0.003515219 0.000017279 5 6 -0.000393150 0.000183939 -0.000263484 6 6 -0.000526367 0.000048968 0.000222356 7 1 -0.000031870 0.000003328 0.000052682 8 1 -0.000102012 -0.000281096 -0.000022089 9 1 -0.000107568 0.000283139 -0.000021352 10 1 -0.000079733 -0.000007337 0.000015583 11 1 -0.000032239 0.000000452 0.000040283 12 1 -0.000089517 0.000001201 0.000021526 13 1 0.000085685 0.000298738 -0.000025872 14 1 0.000154207 0.000576707 -0.000001476 15 1 0.000158981 -0.000578167 0.000001518 16 1 0.000084252 -0.000297055 -0.000020039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003518691 RMS 0.000773174 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 5.83869 # 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 1.174594 0.793004 0.212916 2 6 0 -0.039056 1.407092 -0.443447 3 6 0 -1.142357 1.725809 0.197210 4 6 0 -1.141721 -1.725510 0.200284 5 6 0 -0.039924 -1.406977 -0.443016 6 6 0 1.175960 -0.793409 0.209843 7 1 0 2.071541 1.144907 -0.282661 8 1 0 0.014094 1.544317 -1.509326 9 1 0 0.010258 -1.543879 -1.509077 10 1 0 1.233550 -1.131364 1.237299 11 1 0 2.070848 -1.141990 -0.291728 12 1 0 1.226222 1.127167 1.241922 13 1 0 -1.997417 2.128963 -0.311093 14 1 0 -1.242653 1.584552 1.257880 15 1 0 -1.239416 -1.584641 1.261257 16 1 0 -1.998150 -2.128145 -0.306125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510253 0.000000 3 C 2.497726 1.315026 0.000000 4 C 3.421752 3.382818 3.451321 0.000000 5 C 2.597156 2.814069 3.382247 1.315012 0.000000 6 C 1.586417 2.597164 3.423626 2.498109 1.510319 7 H 1.083487 2.132888 3.301039 4.335618 3.316038 8 H 2.208472 1.075989 2.069440 3.866581 3.138482 9 H 3.127613 3.137870 3.864039 2.069290 1.075986 10 H 2.180832 3.299726 3.858776 2.659007 2.126301 11 H 2.191378 3.312482 4.334514 3.301995 2.132712 12 H 1.083136 2.125972 2.657059 3.850965 3.296062 13 H 3.481527 2.091361 1.073328 3.981292 4.043768 14 H 2.749833 2.091566 1.074725 3.476378 3.645387 15 H 3.546782 3.646553 3.478606 1.074733 2.091625 16 H 4.343825 4.044107 3.979785 1.073329 2.091285 6 7 8 9 10 6 C 0.000000 7 H 2.191277 0.000000 8 H 3.125770 2.428440 0.000000 9 H 2.208337 3.603131 3.088198 0.000000 10 H 1.083141 2.862502 4.023716 3.034666 0.000000 11 H 1.083470 2.286915 3.595695 2.426826 1.743303 12 H 2.180900 1.743339 3.035232 4.022568 2.258547 13 H 4.345337 4.186358 2.413245 4.353814 4.844212 14 H 3.550038 3.681091 3.039483 4.360380 3.675350 15 H 2.750556 4.560324 4.363232 3.039424 2.514278 16 H 3.481769 5.222624 4.357040 2.412916 3.717474 11 12 13 14 15 11 H 0.000000 12 H 2.866103 0.000000 13 H 5.220181 3.715817 0.000000 14 H 4.562302 2.510936 1.824206 0.000000 15 H 3.683144 3.665194 4.103378 3.169197 0.000000 16 H 4.186818 4.836328 4.257111 4.098902 1.824214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7987269 2.8672661 2.0574372 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 222.6842358554 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) = -231.678786027 A.U. after 9 cycles Convg = 0.9899D-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= 1.98D+01 2.30D+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= 5.30D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 8.65D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-07 6.41D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 4.02D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-15 1.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.30 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 -0.000527522 -0.000056200 0.000269762 2 6 -0.000384244 -0.000204799 -0.000241350 3 6 0.000883412 0.003368097 -0.000041090 4 6 0.000894386 -0.003365249 0.000002495 5 6 -0.000400855 0.000211118 -0.000239371 6 6 -0.000504024 0.000047159 0.000216806 7 1 -0.000031523 0.000003607 0.000050017 8 1 -0.000104062 -0.000277799 -0.000014483 9 1 -0.000110075 0.000280232 -0.000013561 10 1 -0.000075144 -0.000008172 0.000014706 11 1 -0.000031959 0.000000353 0.000036954 12 1 -0.000085390 0.000001683 0.000020993 13 1 0.000082274 0.000282675 -0.000026543 14 1 0.000154433 0.000558576 -0.000008996 15 1 0.000159580 -0.000560384 -0.000005990 16 1 0.000080713 -0.000280897 -0.000020351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368097 RMS 0.000742549 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 = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 5.98421 # 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 1.172676 0.792798 0.213902 2 6 0 -0.040276 1.406226 -0.444322 3 6 0 -1.139318 1.738036 0.197038 4 6 0 -1.138642 -1.737728 0.200277 5 6 0 -0.041206 -1.406084 -0.443883 6 6 0 1.174130 -0.793238 0.210629 7 1 0 2.070152 1.145087 -0.280552 8 1 0 0.009911 1.532337 -1.511732 9 1 0 0.005801 -1.531785 -1.511483 10 1 0 1.230369 -1.131738 1.237976 11 1 0 2.069426 -1.141989 -0.290203 12 1 0 1.222580 1.127252 1.242894 13 1 0 -1.993838 2.141036 -0.312293 14 1 0 -1.236388 1.608465 1.259509 15 1 0 -1.232919 -1.608638 1.263066 16 1 0 -1.994636 -2.140135 -0.307047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510233 0.000000 3 C 2.497814 1.315042 0.000000 4 C 3.427234 3.392103 3.475766 0.000000 5 C 2.596396 2.812310 3.391477 1.315026 0.000000 6 C 1.586040 2.596418 3.429223 2.498216 1.510301 7 H 1.083539 2.132820 3.298542 4.340297 3.315567 8 H 2.208337 1.076005 2.069525 3.865679 3.126857 9 H 3.121256 3.126158 3.862910 2.069368 1.076002 10 H 2.180801 3.299383 3.864527 2.656361 2.126222 11 H 2.191275 3.311796 4.339123 3.299572 2.132635 12 H 1.083132 2.125872 2.654323 3.856232 3.295476 13 H 3.481585 2.091359 1.073328 4.004860 4.051191 14 H 2.749944 2.091560 1.074734 3.511202 3.662992 15 H 3.557320 3.664283 3.513602 1.074744 2.091622 16 H 4.348028 4.051549 4.003234 1.073329 2.091278 6 7 8 9 10 6 C 0.000000 7 H 2.191168 0.000000 8 H 3.119332 2.431124 0.000000 9 H 2.208193 3.597552 3.064125 0.000000 10 H 1.083137 2.862708 4.018421 3.036302 0.000000 11 H 1.083520 2.287096 3.589674 2.429406 1.743403 12 H 2.180871 1.743440 3.036878 4.017166 2.259009 13 H 4.349648 4.184369 2.413333 4.350429 4.848701 14 H 3.560748 3.676916 3.039545 4.368364 3.687013 15 H 2.750706 4.569030 4.371482 3.039483 2.509153 16 H 3.481839 5.226461 4.353910 2.412987 3.715457 11 12 13 14 15 11 H 0.000000 12 H 2.866529 0.000000 13 H 5.223874 3.713719 0.000000 14 H 4.571106 2.505666 1.824260 0.000000 15 H 3.679115 3.676272 4.137730 3.217107 0.000000 16 H 4.184876 4.840312 4.281175 4.132922 1.824269 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): 4.8127294 2.8481120 2.0509570 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 222.5700230998 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) = -231.679039421 A.U. after 9 cycles Convg = 0.9979D-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= 1.97D+01 2.29D+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= 5.25D-01 1.36D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-05 8.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.25D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 3.95D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-15 1.39D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.36 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 -0.000507820 -0.000054912 0.000265765 2 6 -0.000388256 -0.000220951 -0.000217043 3 6 0.000868087 0.003227137 -0.000057417 4 6 0.000879716 -0.003225001 -0.000011338 5 6 -0.000406639 0.000228531 -0.000214989 6 6 -0.000483430 0.000045370 0.000209774 7 1 -0.000031199 0.000003773 0.000047391 8 1 -0.000105269 -0.000272328 -0.000007189 9 1 -0.000111785 0.000275179 -0.000006047 10 1 -0.000070584 -0.000008866 0.000013764 11 1 -0.000031714 0.000000387 0.000033598 12 1 -0.000081338 0.000001995 0.000020429 13 1 0.000079283 0.000268525 -0.000027003 14 1 0.000153905 0.000539946 -0.000016137 15 1 0.000159457 -0.000542130 -0.000013136 16 1 0.000077585 -0.000266655 -0.000020421 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227137 RMS 0.000713713 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 = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 6.12974 # 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 1.170756 0.792589 0.214908 2 6 0 -0.041551 1.405279 -0.445138 3 6 0 -1.136225 1.750209 0.196798 4 6 0 -1.135505 -1.749896 0.200217 5 6 0 -0.042553 -1.405105 -0.444689 6 6 0 1.172305 -0.793067 0.211416 7 1 0 2.068724 1.145279 -0.278479 8 1 0 0.005536 1.520172 -1.513969 9 1 0 0.001118 -1.519484 -1.513717 10 1 0 1.227274 -1.132154 1.238633 11 1 0 2.067959 -1.141984 -0.288773 12 1 0 1.218981 1.127350 1.243876 13 1 0 -1.990248 2.152965 -0.313561 14 1 0 -1.229929 1.632459 1.260952 15 1 0 -1.226200 -1.632735 1.264706 16 1 0 -1.991120 -2.151975 -0.308008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510211 0.000000 3 C 2.497904 1.315055 0.000000 4 C 3.432679 3.401227 3.500107 0.000000 5 C 2.595582 2.810384 3.400534 1.315039 0.000000 6 C 1.585661 2.595619 3.434790 2.498326 1.510280 7 H 1.083591 2.132753 3.295987 4.344913 3.315053 8 H 2.208196 1.076019 2.069604 3.864421 3.114951 9 H 3.114784 3.114148 3.861386 2.069437 1.076015 10 H 2.180790 3.299025 3.870344 2.653796 2.126155 11 H 2.191173 3.311047 4.343657 3.297096 2.132558 12 H 1.083128 2.125783 2.651664 3.861525 3.294852 13 H 3.481644 2.091355 1.073328 4.028260 4.058395 14 H 2.750068 2.091553 1.074741 3.546040 3.680471 15 H 3.567866 3.681914 3.548639 1.074751 2.091618 16 H 4.352167 4.058778 4.026502 1.073330 2.091269 6 7 8 9 10 6 C 0.000000 7 H 2.191062 0.000000 8 H 3.112777 2.433870 0.000000 9 H 2.208040 3.591903 3.039659 0.000000 10 H 1.083133 2.862930 4.013016 3.037912 0.000000 11 H 1.083571 2.287286 3.583541 2.432041 1.743506 12 H 2.180861 1.743545 3.038498 4.011638 2.259526 13 H 4.353901 4.182334 2.413412 4.346584 4.853222 14 H 3.571475 3.672642 3.039599 4.375957 3.698841 15 H 2.750871 4.577697 4.379387 3.039534 2.504155 16 H 3.481909 5.230209 4.350361 2.413047 3.713514 11 12 13 14 15 11 H 0.000000 12 H 2.866993 0.000000 13 H 5.227461 3.711691 0.000000 14 H 4.579873 2.500517 1.824309 0.000000 15 H 3.674998 3.687467 4.172077 3.265198 0.000000 16 H 4.182890 4.844282 4.304943 4.166891 1.824319 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): 4.8271062 2.8292885 2.0445472 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 222.4597083736 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) = -231.679283496 A.U. after 10 cycles Convg = 0.1523D-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= 1.97D+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= 5.21D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-05 8.77D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 6.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-10 3.94D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-15 1.38D-08. Inverted reduced A of dimension 311 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 -0.000489780 -0.000053605 0.000260722 2 6 -0.000390193 -0.000228091 -0.000192812 3 6 0.000852047 0.003094330 -0.000072876 4 6 0.000864385 -0.003092990 -0.000024100 5 6 -0.000410565 0.000237048 -0.000190618 6 6 -0.000464424 0.000043542 0.000201393 7 1 -0.000030882 0.000003844 0.000044844 8 1 -0.000105674 -0.000264891 -0.000000303 9 1 -0.000112747 0.000268186 0.000001101 10 1 -0.000066074 -0.000009430 0.000012768 11 1 -0.000031492 0.000000538 0.000030245 12 1 -0.000077394 0.000002147 0.000019852 13 1 0.000076661 0.000256029 -0.000027287 14 1 0.000152666 0.000520804 -0.000022815 15 1 0.000158658 -0.000523392 -0.000019833 16 1 0.000074809 -0.000254069 -0.000020282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003094330 RMS 0.000686341 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 = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 6.27527 # 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 1.168830 0.792378 0.215932 2 6 0 -0.042877 1.404281 -0.445889 3 6 0 -1.133081 1.762340 0.196490 4 6 0 -1.132312 -1.762025 0.200106 5 6 0 -0.043962 -1.404068 -0.445430 6 6 0 1.170483 -0.792898 0.212197 7 1 0 2.067254 1.145480 -0.276445 8 1 0 0.000993 1.507908 -1.516020 9 1 0 -0.003770 -1.507055 -1.515764 10 1 0 1.224272 -1.132609 1.239265 11 1 0 2.066443 -1.141969 -0.287444 12 1 0 1.215427 1.127454 1.244868 13 1 0 -1.986636 2.164797 -0.314889 14 1 0 -1.223298 1.656489 1.262197 15 1 0 -1.219278 -1.656893 1.266165 16 1 0 -1.987591 -2.163709 -0.308997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510188 0.000000 3 C 2.497999 1.315067 0.000000 4 C 3.438092 3.410231 3.524367 0.000000 5 C 2.594733 2.808349 3.409455 1.315050 0.000000 6 C 1.585281 2.594786 3.440334 2.498443 1.510258 7 H 1.083643 2.132684 3.293376 4.349472 3.314511 8 H 2.208050 1.076031 2.069674 3.862892 3.102868 9 H 3.108240 3.101942 3.859547 2.069499 1.076028 10 H 2.180794 3.298670 3.876239 2.651321 2.126101 11 H 2.191072 3.310245 4.348121 3.294572 2.132478 12 H 1.083123 2.125705 2.649088 3.866846 3.294203 13 H 3.481705 2.091350 1.073329 4.051545 4.065442 14 H 2.750206 2.091545 1.074744 3.580859 3.697814 15 H 3.578405 3.699438 3.583684 1.074755 2.091614 16 H 4.356259 4.065859 4.049638 1.073330 2.091259 6 7 8 9 10 6 C 0.000000 7 H 2.190953 0.000000 8 H 3.106147 2.436665 0.000000 9 H 2.207881 3.586223 3.014967 0.000000 10 H 1.083128 2.863161 4.007536 3.039487 0.000000 11 H 1.083622 2.287476 3.577336 2.434715 1.743612 12 H 2.180867 1.743652 3.040082 4.006017 2.260088 13 H 4.358116 4.180252 2.413480 4.342390 4.857799 14 H 3.582203 3.668280 3.039647 4.383186 3.710820 15 H 2.751054 4.586310 4.386979 3.039579 2.499307 16 H 3.481982 5.233885 4.346509 2.413094 3.711650 11 12 13 14 15 11 H 0.000000 12 H 2.867489 0.000000 13 H 5.230956 3.709734 0.000000 14 H 4.588589 2.495507 1.824353 0.000000 15 H 3.670805 3.698762 4.206410 3.313387 0.000000 16 H 4.180862 4.848255 4.328510 4.200798 1.824364 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): 4.8418795 2.8107398 2.0381791 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 222.3525926387 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) = -231.679518505 A.U. after 10 cycles Convg = 0.1520D-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= 1.96D+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= 5.17D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-05 8.83D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 5.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 3.93D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-15 1.37D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 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 -0.000473286 -0.000052227 0.000254841 2 6 -0.000390040 -0.000227165 -0.000168935 3 6 0.000835227 0.002968366 -0.000087359 4 6 0.000848327 -0.002967906 -0.000035644 5 6 -0.000412639 0.000237616 -0.000166525 6 6 -0.000446869 0.000041626 0.000191817 7 1 -0.000030553 0.000003833 0.000042409 8 1 -0.000105322 -0.000255715 0.000006057 9 1 -0.000113008 0.000259482 0.000007757 10 1 -0.000061636 -0.000009868 0.000011719 11 1 -0.000031276 0.000000792 0.000026910 12 1 -0.000073587 0.000002132 0.000019271 13 1 0.000074344 0.000244936 -0.000027435 14 1 0.000150757 0.000501170 -0.000028928 15 1 0.000157232 -0.000504188 -0.000025988 16 1 0.000072330 -0.000242886 -0.000019967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002968366 RMS 0.000660155 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 = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 6.42080 # 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 1.166894 0.792164 0.216970 2 6 0 -0.044247 1.403261 -0.446574 3 6 0 -1.129886 1.774441 0.196112 4 6 0 -1.129065 -1.774127 0.199946 5 6 0 -0.045428 -1.403000 -0.446103 6 6 0 1.168659 -0.792730 0.212967 7 1 0 2.065742 1.145687 -0.274445 8 1 0 -0.003693 1.495625 -1.517877 9 1 0 -0.008848 -1.494578 -1.517612 10 1 0 1.221368 -1.133101 1.239869 11 1 0 2.064877 -1.141939 -0.286226 12 1 0 1.211917 1.127558 1.245868 13 1 0 -1.982989 2.176577 -0.316274 14 1 0 -1.216515 1.680516 1.263234 15 1 0 -1.212171 -1.681076 1.267437 16 1 0 -1.984039 -2.175383 -0.310008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510163 0.000000 3 C 2.498100 1.315079 0.000000 4 C 3.443482 3.419153 3.548570 0.000000 5 C 2.593865 2.806261 3.418277 1.315060 0.000000 6 C 1.584900 2.593937 3.445861 2.498569 1.510235 7 H 1.083695 2.132610 3.290714 4.353981 3.313956 8 H 2.207901 1.076042 2.069736 3.861173 3.090707 9 H 3.101666 3.089635 3.857468 2.069551 1.076038 10 H 2.180810 3.298333 3.882219 2.648941 2.126057 11 H 2.190966 3.309404 4.352520 3.292003 2.132392 12 H 1.083119 2.125634 2.646600 3.872199 3.293540 13 H 3.481769 2.091343 1.073330 4.074767 4.072390 14 H 2.750360 2.091537 1.074745 3.615631 3.715017 15 H 3.588920 3.716855 3.618716 1.074756 2.091610 16 H 4.360323 4.072853 4.072694 1.073331 2.091246 6 7 8 9 10 6 C 0.000000 7 H 2.190842 0.000000 8 H 3.099484 2.439496 0.000000 9 H 2.207718 3.580556 2.990207 0.000000 10 H 1.083124 2.863387 4.002017 3.041019 0.000000 11 H 1.083673 2.287656 3.571091 2.437416 1.743718 12 H 2.180885 1.743759 3.041622 4.000336 2.260687 13 H 4.362312 4.178122 2.413536 4.337951 4.862453 14 H 3.592919 3.663839 3.039688 4.390079 3.722937 15 H 2.751257 4.594856 4.394294 3.039616 2.494624 16 H 3.482059 5.237508 4.342466 2.413127 3.709865 11 12 13 14 15 11 H 0.000000 12 H 2.868008 0.000000 13 H 5.234373 3.707850 0.000000 14 H 4.597240 2.490652 1.824392 0.000000 15 H 3.666548 3.710134 4.240729 3.361598 0.000000 16 H 4.178790 4.852247 4.351964 4.234636 1.824404 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): 4.8570720 2.7924112 2.0318250 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 222.2479858027 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) = -231.679744661 A.U. after 10 cycles Convg = 0.1518D-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= 1.95D+01 2.27D+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= 5.13D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-05 8.88D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 5.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-10 3.92D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-15 1.36D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.53 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 -0.000458175 -0.000050774 0.000248316 2 6 -0.000387896 -0.000219146 -0.000145692 3 6 0.000817616 0.002848066 -0.000100802 4 6 0.000831558 -0.002848563 -0.000045876 5 6 -0.000412989 0.000231219 -0.000142995 6 6 -0.000430576 0.000039598 0.000181175 7 1 -0.000030204 0.000003764 0.000040124 8 1 -0.000104261 -0.000245036 0.000011839 9 1 -0.000112630 0.000249305 0.000013883 10 1 -0.000057286 -0.000010202 0.000010634 11 1 -0.000031057 0.000001137 0.000023621 12 1 -0.000069948 0.000001968 0.000018708 13 1 0.000072295 0.000235025 -0.000027466 14 1 0.000148225 0.000481077 -0.000034429 15 1 0.000155230 -0.000484554 -0.000031547 16 1 0.000070098 -0.000232883 -0.000019492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848563 RMS 0.000634926 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 Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 6.56633 # OF POINTS ALONG THE PATH = 46 # 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 1.164944 0.791948 0.218021 2 6 0 -0.045657 1.402245 -0.447190 3 6 0 -1.126643 1.786520 0.195665 4 6 0 -1.125763 -1.786213 0.199740 5 6 0 -0.046948 -1.401927 -0.446704 6 6 0 1.166830 -0.792564 0.213720 7 1 0 2.064188 1.145897 -0.272477 8 1 0 -0.008499 1.483400 -1.519532 9 1 0 -0.014096 -1.482123 -1.519254 10 1 0 1.218568 -1.133626 1.240438 11 1 0 2.063258 -1.141888 -0.285126 12 1 0 1.208448 1.127654 1.246878 13 1 0 -1.979296 2.188347 -0.317712 14 1 0 -1.209601 1.704503 1.264059 15 1 0 -1.204891 -1.705249 1.268517 16 1 0 -1.980453 -2.187038 -0.311029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510140 0.000000 3 C 2.498208 1.315089 0.000000 4 C 3.448852 3.428033 3.572735 0.000000 5 C 2.592996 2.804172 3.427036 1.315069 0.000000 6 C 1.584519 2.593090 3.451380 2.498703 1.510212 7 H 1.083748 2.132531 3.288002 4.358445 3.313405 8 H 2.207750 1.076050 2.069789 3.859345 3.078563 9 H 3.095102 3.077320 3.855222 2.069593 1.076046 10 H 2.180837 3.298029 3.888293 2.646660 2.126021 11 H 2.190856 3.308535 4.356858 3.289393 2.132299 12 H 1.083115 2.125569 2.644202 3.877584 3.292874 13 H 3.481836 2.091335 1.073330 4.097975 4.079298 14 H 2.750530 2.091530 1.074744 3.650329 3.732074 15 H 3.599396 3.734165 3.653709 1.074756 2.091607 16 H 4.364375 4.079819 4.095716 1.073332 2.091231 6 7 8 9 10 6 C 0.000000 7 H 2.190723 0.000000 8 H 3.092826 2.442352 0.000000 9 H 2.207550 3.574941 2.965528 0.000000 10 H 1.083120 2.863601 3.996492 3.042501 0.000000 11 H 1.083724 2.287820 3.564839 2.440130 1.743821 12 H 2.180913 1.743865 3.043113 3.994625 2.261312 13 H 4.366505 4.175945 2.413579 4.333367 4.867204 14 H 3.603607 3.659328 3.039722 4.396663 3.735177 15 H 2.751482 4.603322 4.401369 3.039646 2.490120 16 H 3.482141 5.241093 4.338340 2.413146 3.708161 11 12 13 14 15 11 H 0.000000 12 H 2.868546 0.000000 13 H 5.237726 3.706039 0.000000 14 H 4.605814 2.485963 1.824427 0.000000 15 H 3.662237 3.721561 4.275034 3.409758 0.000000 16 H 4.176674 4.856268 4.375390 4.268396 1.824440 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): 4.8727057 2.7742526 2.0254599 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 222.1452342949 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) = -231.679962118 A.U. after 10 cycles Convg = 0.1517D-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= 1.94D+01 2.27D+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= 5.08D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-05 8.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 5.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-10 3.91D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-15 1.35D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.59 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 -0.000444313 -0.000049236 0.000241359 2 6 -0.000383814 -0.000205046 -0.000123334 3 6 0.000799189 0.002732410 -0.000113149 4 6 0.000814064 -0.002733938 -0.000054691 5 6 -0.000411701 0.000218875 -0.000120274 6 6 -0.000415380 0.000037440 0.000169604 7 1 -0.000029822 0.000003652 0.000038023 8 1 -0.000102547 -0.000233101 0.000016980 9 1 -0.000111674 0.000237904 0.000019416 10 1 -0.000053037 -0.000010446 0.000009513 11 1 -0.000030823 0.000001558 0.000020390 12 1 -0.000066504 0.000001658 0.000018175 13 1 0.000070467 0.000226084 -0.000027410 14 1 0.000145118 0.000460582 -0.000039266 15 1 0.000152709 -0.000464549 -0.000036460 16 1 0.000068067 -0.000223849 -0.000018877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733938 RMS 0.000610466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 6.71186 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162972 0.791731 0.219083 2 6 0 -0.047102 1.401260 -0.447736 3 6 0 -1.123352 1.798589 0.195149 4 6 0 -1.122408 -1.798293 0.199491 5 6 0 -0.048520 -1.400874 -0.447234 6 6 0 1.164992 -0.792402 0.214451 7 1 0 2.062592 1.146108 -0.270534 8 1 0 -0.013400 1.471305 -1.520982 9 1 0 -0.019499 -1.469757 -1.520686 10 1 0 1.215876 -1.134184 1.240967 11 1 0 2.061586 -1.141811 -0.284149 12 1 0 1.205012 1.127733 1.247899 13 1 0 -1.975547 2.200147 -0.319200 14 1 0 -1.202576 1.728413 1.264666 15 1 0 -1.197454 -1.729381 1.269404 16 1 0 -1.976825 -2.198712 -0.312054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510117 0.000000 3 C 2.498323 1.315099 0.000000 4 C 3.454210 3.436906 3.596885 0.000000 5 C 2.592143 2.802134 3.435765 1.315078 0.000000 6 C 1.584140 2.592260 3.456895 2.498847 1.510190 7 H 1.083800 2.132443 3.285245 4.362871 3.312874 8 H 2.207600 1.076057 2.069834 3.857485 3.066525 9 H 3.088586 3.065081 3.852878 2.069626 1.076052 10 H 2.180870 3.297773 3.894468 2.644482 2.125992 11 H 2.190738 3.307648 4.361137 3.286745 2.132195 12 H 1.083110 2.125508 2.641896 3.882998 3.292214 13 H 3.481909 2.091325 1.073331 4.121215 4.086218 14 H 2.750716 2.091523 1.074741 3.684926 3.748984 15 H 3.609819 3.751372 3.688643 1.074753 2.091605 16 H 4.368430 4.086813 4.118748 1.073333 2.091215 6 7 8 9 10 6 C 0.000000 7 H 2.190597 0.000000 8 H 3.086211 2.445223 0.000000 9 H 2.207381 3.569417 2.941068 0.000000 10 H 1.083116 2.863790 3.990996 3.043927 0.000000 11 H 1.083776 2.287960 3.558609 2.442845 1.743922 12 H 2.180948 1.743966 3.044548 3.988916 2.261954 13 H 4.370711 4.173719 2.413609 4.328728 4.872070 14 H 3.614255 3.654756 3.039749 4.402971 3.747524 15 H 2.751728 4.611697 4.408245 3.039669 2.485806 16 H 3.482230 5.244657 4.334231 2.413149 3.706539 11 12 13 14 15 11 H 0.000000 12 H 2.869098 0.000000 13 H 5.241026 3.704299 0.000000 14 H 4.614301 2.481447 1.824458 0.000000 15 H 3.657883 3.733016 4.309325 3.457802 0.000000 16 H 4.174516 4.860327 4.398865 4.302072 1.824473 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): 4.8888012 2.7562186 2.0190613 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 222.0437250360 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) = -231.680170999 A.U. after 9 cycles Convg = 0.9997D-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= 1.93D+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= 5.04D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 8.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-07 5.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-10 3.90D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 1.34D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.64 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 -0.000431564 -0.000047614 0.000234190 2 6 -0.000377873 -0.000185892 -0.000102089 3 6 0.000779939 0.002620515 -0.000124371 4 6 0.000795852 -0.002623145 -0.000062000 5 6 -0.000408892 0.000201625 -0.000098580 6 6 -0.000401110 0.000035141 0.000157231 7 1 -0.000029393 0.000003514 0.000036136 8 1 -0.000100236 -0.000220163 0.000021443 9 1 -0.000110210 0.000225535 0.000024320 10 1 -0.000048899 -0.000010615 0.000008357 11 1 -0.000030565 0.000002046 0.000017224 12 1 -0.000063280 0.000001205 0.000017683 13 1 0.000068813 0.000217918 -0.000027291 14 1 0.000141491 0.000439764 -0.000043410 15 1 0.000149735 -0.000444251 -0.000040704 16 1 0.000066191 -0.000215583 -0.000018138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623145 RMS 0.000586627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 6.85738 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160975 0.791511 0.220156 2 6 0 -0.048575 1.400330 -0.448213 3 6 0 -1.120015 1.810655 0.194565 4 6 0 -1.118999 -1.810376 0.199204 5 6 0 -0.050140 -1.399863 -0.447690 6 6 0 1.163141 -0.792243 0.215152 7 1 0 2.060954 1.146320 -0.268605 8 1 0 -0.018374 1.459405 -1.522227 9 1 0 -0.025044 -1.457542 -1.521906 10 1 0 1.213296 -1.134774 1.241451 11 1 0 2.059858 -1.141701 -0.283304 12 1 0 1.201603 1.127788 1.248935 13 1 0 -1.971730 2.212011 -0.320737 14 1 0 -1.195458 1.752212 1.265055 15 1 0 -1.189871 -1.753442 1.270102 16 1 0 -1.973146 -2.210438 -0.313073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510096 0.000000 3 C 2.498444 1.315109 0.000000 4 C 3.459558 3.445808 3.621034 0.000000 5 C 2.591320 2.800194 3.444495 1.315086 0.000000 6 C 1.583764 2.591464 3.462413 2.499002 1.510170 7 H 1.083853 2.132345 3.282443 4.367264 3.312377 8 H 2.207452 1.076061 2.069870 3.855667 3.054677 9 H 3.082153 3.052999 3.850499 2.069649 1.076056 10 H 2.180907 3.297580 3.900752 2.642407 2.125969 11 H 2.190610 3.306752 4.365359 3.284063 2.132080 12 H 1.083107 2.125450 2.639681 3.888436 3.291568 13 H 3.481986 2.091316 1.073332 4.144525 4.093197 14 H 2.750916 2.091518 1.074736 3.719398 3.765744 15 H 3.620173 3.768480 3.723499 1.074749 2.091606 16 H 4.372499 4.093884 4.141825 1.073333 2.091197 6 7 8 9 10 6 C 0.000000 7 H 2.190461 0.000000 8 H 3.079673 2.448100 0.000000 9 H 2.207210 3.564022 2.916956 0.000000 10 H 1.083112 2.863946 3.985561 3.045293 0.000000 11 H 1.083827 2.288069 3.552427 2.445549 1.744017 12 H 2.180988 1.744063 3.045924 3.983234 2.262604 13 H 4.374944 4.171445 2.413627 4.324121 4.877068 14 H 3.624850 3.650129 3.039770 4.409030 3.759966 15 H 2.751997 4.619968 4.414963 3.039685 2.481690 16 H 3.482326 5.248216 4.330236 2.413136 3.704998 11 12 13 14 15 11 H 0.000000 12 H 2.869659 0.000000 13 H 5.244282 3.702628 0.000000 14 H 4.622687 2.477109 1.824486 0.000000 15 H 3.653497 3.744474 4.343604 3.505662 0.000000 16 H 4.172314 4.864427 4.422457 4.335653 1.824502 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): 4.9053772 2.7382695 2.0126099 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 221.9428999561 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) = -231.680371404 A.U. after 9 cycles Convg = 0.9934D-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= 1.92D+01 2.25D+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= 5.00D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 5.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-10 3.88D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-15 1.33D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.70 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 -0.000419770 -0.000045948 0.000227015 2 6 -0.000370195 -0.000162713 -0.000082163 3 6 0.000759865 0.002511655 -0.000134484 4 6 0.000776966 -0.002515450 -0.000067757 5 6 -0.000404732 0.000180520 -0.000078130 6 6 -0.000387566 0.000032704 0.000144151 7 1 -0.000028917 0.000003371 0.000034496 8 1 -0.000097383 -0.000206472 0.000025214 9 1 -0.000108310 0.000212452 0.000028600 10 1 -0.000044873 -0.000010736 0.000007176 11 1 -0.000030282 0.000002591 0.000014132 12 1 -0.000060302 0.000000630 0.000017256 13 1 0.000067311 0.000210358 -0.000027122 14 1 0.000137393 0.000418708 -0.000046850 15 1 0.000146364 -0.000423753 -0.000044255 16 1 0.000064431 -0.000207918 -0.000017280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515450 RMS 0.000563297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 7.00290 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158947 0.791291 0.221241 2 6 0 -0.050071 1.399478 -0.448621 3 6 0 -1.116632 1.822724 0.193912 4 6 0 -1.115536 -1.822470 0.198884 5 6 0 -0.051806 -1.398916 -0.448075 6 6 0 1.161274 -0.792090 0.215819 7 1 0 2.059276 1.146533 -0.266678 8 1 0 -0.023394 1.447763 -1.523270 9 1 0 -0.030719 -1.445532 -1.522915 10 1 0 1.210832 -1.135396 1.241885 11 1 0 2.058074 -1.141554 -0.282598 12 1 0 1.198207 1.127808 1.249991 13 1 0 -1.967835 2.223970 -0.322322 14 1 0 -1.188267 1.775865 1.265227 15 1 0 -1.182152 -1.777405 1.270614 16 1 0 -1.969408 -2.222246 -0.314077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510076 0.000000 3 C 2.498572 1.315120 0.000000 4 C 3.464898 3.454769 3.645198 0.000000 5 C 2.590543 2.798394 3.453254 1.315095 0.000000 6 C 1.583392 2.590716 3.467938 2.499167 1.510151 7 H 1.083907 2.132235 3.279599 4.371631 3.311930 8 H 2.207307 1.076064 2.069898 3.853961 3.043096 9 H 3.075835 3.041145 3.848143 2.069662 1.076057 10 H 2.180947 3.297465 3.907149 2.640438 2.125949 11 H 2.190473 3.305855 4.369527 3.281352 2.131950 12 H 1.083103 2.125391 2.637555 3.893890 3.290941 13 H 3.482068 2.091306 1.073332 4.167943 4.100279 14 H 2.751128 2.091515 1.074729 3.753718 3.782351 15 H 3.630444 3.785494 3.758259 1.074744 2.091608 16 H 4.376594 4.101078 4.164981 1.073334 2.091178 6 7 8 9 10 6 C 0.000000 7 H 2.190313 0.000000 8 H 3.073242 2.450975 0.000000 9 H 2.207041 3.558793 2.893305 0.000000 10 H 1.083109 2.864056 3.980215 3.046597 0.000000 11 H 1.083879 2.288142 3.546314 2.448233 1.744105 12 H 2.181029 1.744154 3.047238 3.977606 2.263254 13 H 4.379217 4.169124 2.413633 4.319617 4.882214 14 H 3.635381 3.645453 3.039785 4.414867 3.772487 15 H 2.752287 4.628124 4.421563 3.039694 2.477776 16 H 3.482428 5.251782 4.326441 2.413108 3.703537 11 12 13 14 15 11 H 0.000000 12 H 2.870227 0.000000 13 H 5.247502 3.701022 0.000000 14 H 4.630963 2.472948 1.824510 0.000000 15 H 3.649087 3.755902 4.377870 3.553280 0.000000 16 H 4.170072 4.868569 4.446224 4.369128 1.824528 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): 4.9224504 2.7203716 2.0060896 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 221.8422562278 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) = -231.680563423 A.U. after 9 cycles Convg = 0.9852D-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= 1.91D+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= 4.95D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-05 9.06D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-07 5.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 3.87D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-15 1.32D-08. Inverted reduced A of dimension 311 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 -0.000408818 -0.000044246 0.000220069 2 6 -0.000360865 -0.000136525 -0.000063707 3 6 0.000738983 0.002405222 -0.000143519 4 6 0.000757430 -0.002410249 -0.000071897 5 6 -0.000399367 0.000156593 -0.000059057 6 6 -0.000374580 0.000030130 0.000130464 7 1 -0.000028380 0.000003236 0.000033126 8 1 -0.000094051 -0.000192275 0.000028283 9 1 -0.000106052 0.000198914 0.000032243 10 1 -0.000040958 -0.000010827 0.000005957 11 1 -0.000029964 0.000003186 0.000011100 12 1 -0.000057591 -0.000000075 0.000016898 13 1 0.000065916 0.000203245 -0.000026930 14 1 0.000132879 0.000397523 -0.000049588 15 1 0.000142673 -0.000403166 -0.000047129 16 1 0.000062746 -0.000200687 -0.000016313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410249 RMS 0.000540391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 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: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 7.14843 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156881 0.791069 0.222340 2 6 0 -0.051583 1.398724 -0.448964 3 6 0 -1.113205 1.834804 0.193191 4 6 0 -1.112019 -1.834583 0.198536 5 6 0 -0.053517 -1.398049 -0.448388 6 6 0 1.159388 -0.791944 0.216445 7 1 0 2.057558 1.146747 -0.264736 8 1 0 -0.028440 1.436432 -1.524118 9 1 0 -0.036515 -1.433771 -1.523717 10 1 0 1.208489 -1.136052 1.242260 11 1 0 2.056230 -1.141362 -0.282041 12 1 0 1.194812 1.127784 1.251072 13 1 0 -1.963853 2.236052 -0.323957 14 1 0 -1.181019 1.799345 1.265185 15 1 0 -1.174302 -1.801250 1.270950 16 1 0 -1.965606 -2.234161 -0.315055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510059 0.000000 3 C 2.498704 1.315131 0.000000 4 C 3.470234 3.463821 3.669391 0.000000 5 C 2.589822 2.796774 3.462066 1.315104 0.000000 6 C 1.583026 2.590028 3.473474 2.499341 1.510134 7 H 1.083960 2.132114 3.276714 4.375976 3.311549 8 H 2.207169 1.076064 2.069919 3.852430 3.031849 9 H 3.069661 3.029579 3.845857 2.069666 1.076057 10 H 2.180985 3.297440 3.913668 2.638573 2.125933 11 H 2.190324 3.304962 4.373640 3.278614 2.131805 12 H 1.083100 2.125331 2.635513 3.899349 3.290338 13 H 3.482154 2.091296 1.073333 4.191502 4.107500 14 H 2.751349 2.091514 1.074722 3.787867 3.798806 15 H 3.640619 3.802424 3.792912 1.074738 2.091614 16 H 4.380723 4.108438 4.188242 1.073335 2.091158 6 7 8 9 10 6 C 0.000000 7 H 2.190152 0.000000 8 H 3.066945 2.453843 0.000000 9 H 2.206873 3.553765 2.870214 0.000000 10 H 1.083106 2.864110 3.974986 3.047836 0.000000 11 H 1.083931 2.288175 3.540286 2.450886 1.744186 12 H 2.181069 1.744237 3.048489 3.972051 2.263895 13 H 4.383540 4.166754 2.413628 4.315282 4.887522 14 H 3.645839 3.640731 3.039795 4.420510 3.785080 15 H 2.752596 4.636155 4.428090 3.039698 2.474066 16 H 3.482538 5.255370 4.322926 2.413064 3.702155 11 12 13 14 15 11 H 0.000000 12 H 2.870801 0.000000 13 H 5.250690 3.699478 0.000000 14 H 4.639121 2.468960 1.824531 0.000000 15 H 3.644663 3.767272 4.412133 3.600606 0.000000 16 H 4.167788 4.872748 4.470222 4.402489 1.824551 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): 4.9400385 2.7024941 1.9994864 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 221.7413379704 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) = -231.680747180 A.U. after 9 cycles Convg = 0.9754D-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= 1.90D+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= 4.91D-01 1.29D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-07 5.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 3.85D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-15 1.30D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.81 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 -0.000398571 -0.000042549 0.000213572 2 6 -0.000350031 -0.000108295 -0.000046836 3 6 0.000717329 0.002300709 -0.000151561 4 6 0.000737325 -0.002307037 -0.000074397 5 6 -0.000393020 0.000130845 -0.000041477 6 6 -0.000361953 0.000027427 0.000116228 7 1 -0.000027781 0.000003127 0.000032055 8 1 -0.000090301 -0.000177809 0.000030685 9 1 -0.000103520 0.000185165 0.000035299 10 1 -0.000037141 -0.000010912 0.000004695 11 1 -0.000029612 0.000003824 0.000008119 12 1 -0.000055166 -0.000000899 0.000016625 13 1 0.000064604 0.000196441 -0.000026732 14 1 0.000128006 0.000376314 -0.000051666 15 1 0.000138733 -0.000382603 -0.000049368 16 1 0.000061100 -0.000193747 -0.000015240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002307037 RMS 0.000517848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 7.29395 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154772 0.790845 0.223457 2 6 0 -0.053105 1.398086 -0.449242 3 6 0 -1.109734 1.846896 0.192402 4 6 0 -1.108447 -1.846718 0.198168 5 6 0 -0.055271 -1.397279 -0.448631 6 6 0 1.157481 -0.791805 0.217022 7 1 0 2.055803 1.146965 -0.262760 8 1 0 -0.033486 1.425460 -1.524777 9 1 0 -0.042426 -1.422298 -1.524318 10 1 0 1.206275 -1.136746 1.242570 11 1 0 2.054326 -1.141120 -0.281645 12 1 0 1.191400 1.127704 1.252186 13 1 0 -1.959774 2.248275 -0.325645 14 1 0 -1.173733 1.822619 1.264934 15 1 0 -1.166327 -1.824951 1.271118 16 1 0 -1.961734 -2.246198 -0.315999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510044 0.000000 3 C 2.498839 1.315143 0.000000 4 C 3.475563 3.472986 3.693618 0.000000 5 C 2.589169 2.795366 3.470949 1.315114 0.000000 6 C 1.582665 2.589411 3.479025 2.499526 1.510120 7 H 1.084014 2.131979 3.273790 4.380305 3.311248 8 H 2.207038 1.076062 2.069933 3.851133 3.020997 9 H 3.063659 3.018355 3.843684 2.069660 1.076055 10 H 2.181021 3.297520 3.920315 2.636811 2.125920 11 H 2.190163 3.304076 4.377697 3.275854 2.131643 12 H 1.083097 2.125266 2.633552 3.904797 3.289759 13 H 3.482243 2.091288 1.073334 4.215223 4.114891 14 H 2.751575 2.091514 1.074714 3.821817 3.815103 15 H 3.650683 3.819276 3.827439 1.074731 2.091623 16 H 4.384890 4.115996 4.211626 1.073336 2.091138 6 7 8 9 10 6 C 0.000000 7 H 2.189978 0.000000 8 H 3.060805 2.456700 0.000000 9 H 2.206709 3.548973 2.847772 0.000000 10 H 1.083103 2.864098 3.969901 3.049010 0.000000 11 H 1.083983 2.288163 3.534355 2.453500 1.744259 12 H 2.181108 1.744312 3.049677 3.966587 2.264520 13 H 4.387922 4.164337 2.413614 4.311166 4.893008 14 H 3.656213 3.635968 3.039800 4.425977 3.797734 15 H 2.752924 4.644049 4.434583 3.039695 2.470562 16 H 3.482654 5.258992 4.319764 2.413005 3.700851 11 12 13 14 15 11 H 0.000000 12 H 2.871383 0.000000 13 H 5.253849 3.697990 0.000000 14 H 4.647151 2.465142 1.824550 0.000000 15 H 3.640233 3.778546 4.446390 3.647583 0.000000 16 H 4.165467 4.876954 4.494484 4.435715 1.824572 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): 4.9581511 2.6846185 1.9927918 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 221.6397936794 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) = -231.680922744 A.U. after 9 cycles Convg = 0.9637D-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= 1.89D+01 2.23D+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= 4.86D-01 1.29D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-05 9.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 5.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 3.83D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-15 1.30D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.87 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 -0.000388916 -0.000040902 0.000207759 2 6 -0.000337775 -0.000078973 -0.000031642 3 6 0.000694899 0.002197785 -0.000158720 4 6 0.000716690 -0.002205484 -0.000075233 5 6 -0.000385870 0.000104268 -0.000025469 6 6 -0.000349494 0.000024604 0.000101475 7 1 -0.000027117 0.000003060 0.000031309 8 1 -0.000086181 -0.000163298 0.000032416 9 1 -0.000100791 0.000171442 0.000037779 10 1 -0.000033405 -0.000011020 0.000003379 11 1 -0.000029229 0.000004504 0.000005166 12 1 -0.000053047 -0.000001841 0.000016452 13 1 0.000063350 0.000189828 -0.000026550 14 1 0.000122815 0.000355197 -0.000053085 15 1 0.000134610 -0.000362191 -0.000050977 16 1 0.000059461 -0.000186978 -0.000014060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205484 RMS 0.000495631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 7.43948 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152615 0.790619 0.224598 2 6 0 -0.054631 1.397579 -0.449459 3 6 0 -1.106222 1.859002 0.191542 4 6 0 -1.104820 -1.858877 0.197787 5 6 0 -0.057068 -1.396618 -0.448807 6 6 0 1.155552 -0.791675 0.217543 7 1 0 2.054014 1.147190 -0.260725 8 1 0 -0.038507 1.414888 -1.525258 9 1 0 -0.048450 -1.411141 -1.524725 10 1 0 1.204197 -1.137485 1.242803 11 1 0 2.052359 -1.140819 -0.281425 12 1 0 1.187951 1.127556 1.253344 13 1 0 -1.955591 2.260658 -0.327391 14 1 0 -1.166428 1.845661 1.264476 15 1 0 -1.158227 -1.848496 1.271132 16 1 0 -1.957791 -2.258373 -0.316895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510032 0.000000 3 C 2.498975 1.315156 0.000000 4 C 3.480885 3.482288 3.717885 0.000000 5 C 2.588593 2.794198 3.479918 1.315124 0.000000 6 C 1.582313 2.588874 3.484593 2.499719 1.510108 7 H 1.084068 2.131830 3.270827 4.384622 3.311043 8 H 2.206916 1.076059 2.069941 3.850123 3.010591 9 H 3.057848 3.007514 3.841652 2.069645 1.076050 10 H 2.181052 3.297719 3.927100 2.635152 2.125908 11 H 2.189989 3.303196 4.381695 3.273076 2.131462 12 H 1.083094 2.125197 2.631665 3.910215 3.289201 13 H 3.482334 2.091280 1.073335 4.239127 4.122475 14 H 2.751803 2.091517 1.074705 3.855545 3.831238 15 H 3.660622 3.836061 3.861834 1.074724 2.091635 16 H 4.389099 4.123782 4.235146 1.073337 2.091117 6 7 8 9 10 6 C 0.000000 7 H 2.189789 0.000000 8 H 3.054841 2.459543 0.000000 9 H 2.206549 3.544448 2.826047 0.000000 10 H 1.083101 2.864005 3.964982 3.050118 0.000000 11 H 1.084035 2.288104 3.528524 2.456067 1.744322 12 H 2.181142 1.744378 3.050801 3.961229 2.265123 13 H 4.392369 4.161873 2.413591 4.307308 4.898688 14 H 3.666497 3.631163 3.039801 4.431284 3.810445 15 H 2.753270 4.651797 4.441086 3.039687 2.467263 16 H 3.482776 5.262661 4.317018 2.412931 3.699623 11 12 13 14 15 11 H 0.000000 12 H 2.871975 0.000000 13 H 5.256978 3.696552 0.000000 14 H 4.655047 2.461483 1.824566 0.000000 15 H 3.635808 3.789690 4.480649 3.694172 0.000000 16 H 4.163110 4.881173 4.519045 4.468790 1.824591 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): 4.9768000 2.6667280 1.9859989 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 221.5373142962 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) = -231.681090242 A.U. after 9 cycles Convg = 0.9505D-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= 1.89D+01 2.22D+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= 4.81D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-03 1.70D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-07 5.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-10 3.81D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-15 1.25D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.92 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 -0.000379750 -0.000039354 0.000202871 2 6 -0.000324243 -0.000049387 -0.000018152 3 6 0.000671755 0.002096162 -0.000165155 4 6 0.000695641 -0.002105313 -0.000074397 5 6 -0.000378186 0.000077745 -0.000011051 6 6 -0.000337010 0.000021667 0.000086192 7 1 -0.000026387 0.000003050 0.000030919 8 1 -0.000081746 -0.000148939 0.000033540 9 1 -0.000097958 0.000157960 0.000039769 10 1 -0.000029722 -0.000011178 0.000001993 11 1 -0.000028818 0.000005226 0.000002207 12 1 -0.000051253 -0.000002902 0.000016394 13 1 0.000062136 0.000183309 -0.000026404 14 1 0.000117357 0.000334279 -0.000053922 15 1 0.000130385 -0.000342051 -0.000052038 16 1 0.000057796 -0.000180274 -0.000012768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002105313 RMS 0.000473717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 7.58501 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150403 0.790390 0.225769 2 6 0 -0.056153 1.397217 -0.449620 3 6 0 -1.102669 1.871122 0.190610 4 6 0 -1.101136 -1.871063 0.197402 5 6 0 -0.058909 -1.396072 -0.448917 6 6 0 1.153602 -0.791556 0.217998 7 1 0 2.052194 1.147429 -0.258602 8 1 0 -0.043479 1.404753 -1.525573 9 1 0 -0.054591 -1.400320 -1.524944 10 1 0 1.202269 -1.138276 1.242948 11 1 0 2.050327 -1.140452 -0.281401 12 1 0 1.184439 1.127324 1.254558 13 1 0 -1.951295 2.273213 -0.329203 14 1 0 -1.159123 1.868442 1.263818 15 1 0 -1.150001 -1.871869 1.271006 16 1 0 -1.953774 -2.270692 -0.317729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510022 0.000000 3 C 2.499110 1.315171 0.000000 4 C 3.486197 3.491745 3.742191 0.000000 5 C 2.588099 2.793291 3.488981 1.315135 0.000000 6 C 1.581969 2.588426 3.490180 2.499920 1.510099 7 H 1.084122 2.131669 3.267826 4.388932 3.310948 8 H 2.206806 1.076054 2.069943 3.849448 3.000674 9 H 3.052248 2.997089 3.839782 2.069621 1.076044 10 H 2.181077 3.298051 3.934035 2.633594 2.125897 11 H 2.189803 3.302320 4.385630 3.270285 2.131263 12 H 1.083092 2.125119 2.629845 3.915579 3.288658 13 H 3.482425 2.091275 1.073336 4.263227 4.130267 14 H 2.752026 2.091522 1.074695 3.889023 3.847205 15 H 3.670422 3.852789 3.896085 1.074716 2.091650 16 H 4.393350 4.131817 4.258803 1.073338 2.091095 6 7 8 9 10 6 C 0.000000 7 H 2.189584 0.000000 8 H 3.049067 2.462372 0.000000 9 H 2.206393 3.540225 2.805095 0.000000 10 H 1.083100 2.863821 3.960251 3.051162 0.000000 11 H 1.084087 2.287995 3.522790 2.458579 1.744375 12 H 2.181171 1.744435 3.051864 3.955984 2.265700 13 H 4.396887 4.159363 2.413563 4.303734 4.904577 14 H 3.676686 3.626317 3.039798 4.436439 3.823213 15 H 2.753631 4.659390 4.447639 3.039674 2.464167 16 H 3.482905 5.266386 4.314743 2.412843 3.698471 11 12 13 14 15 11 H 0.000000 12 H 2.872584 0.000000 13 H 5.260073 3.695157 0.000000 14 H 4.662801 2.457971 1.824580 0.000000 15 H 3.631396 3.800663 4.514913 3.740328 0.000000 16 H 4.160720 4.885384 4.543919 4.501687 1.824607 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): 4.9959905 2.6488160 1.9791057 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 221.4336887276 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) = -231.681249783 A.U. after 9 cycles Convg = 0.9356D-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= 1.88D+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= 4.77D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-05 9.16D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-07 5.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 3.73D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-15 1.12D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.98 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 -0.000370996 -0.000037962 0.000199165 2 6 -0.000309510 -0.000020299 -0.000006370 3 6 0.000647912 0.001995685 -0.000171057 4 6 0.000674261 -0.002006385 -0.000071871 5 6 -0.000370199 0.000052107 0.000001791 6 6 -0.000324306 0.000018622 0.000070324 7 1 -0.000025593 0.000003114 0.000030919 8 1 -0.000077034 -0.000134909 0.000034085 9 1 -0.000095102 0.000144917 0.000041324 10 1 -0.000026056 -0.000011417 0.000000512 11 1 -0.000028389 0.000005998 -0.000000799 12 1 -0.000049805 -0.000004088 0.000016466 13 1 0.000060947 0.000176806 -0.000026318 14 1 0.000111667 0.000313667 -0.000054214 15 1 0.000126128 -0.000322305 -0.000052600 16 1 0.000056076 -0.000173550 -0.000011357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006385 RMS 0.000452100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 7.73054 # OF POINTS ALONG THE PATH = 54 # 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 1.148131 0.790157 0.226982 2 6 0 -0.057663 1.397011 -0.449727 3 6 0 -1.099078 1.883252 0.189601 4 6 0 -1.097394 -1.883274 0.197024 5 6 0 -0.060797 -1.395649 -0.448965 6 6 0 1.151630 -0.791450 0.218376 7 1 0 2.050348 1.147688 -0.256352 8 1 0 -0.048372 1.395084 -1.525733 9 1 0 -0.060856 -1.389844 -1.524985 10 1 0 1.200509 -1.139133 1.242988 11 1 0 2.048228 -1.140008 -0.281600 12 1 0 1.180836 1.126990 1.255844 13 1 0 -1.946880 2.285944 -0.331093 14 1 0 -1.151839 1.890935 1.262963 15 1 0 -1.141641 -1.895062 1.270757 16 1 0 -1.949686 -2.283153 -0.318488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510015 0.000000 3 C 2.499240 1.315187 0.000000 4 C 3.491491 3.501371 3.766533 0.000000 5 C 2.587693 2.792661 3.498140 1.315148 0.000000 6 C 1.581634 2.588071 3.495789 2.500129 1.510093 7 H 1.084176 2.131494 3.264784 4.393241 3.310981 8 H 2.206709 1.076047 2.069942 3.849152 2.991282 9 H 3.046874 2.987097 3.838081 2.069589 1.076036 10 H 2.181094 3.298531 3.941134 2.632137 2.125888 11 H 2.189604 3.301440 4.389495 3.267486 2.131044 12 H 1.083090 2.125033 2.628082 3.920857 3.288120 13 H 3.482516 2.091272 1.073336 4.287530 4.138276 14 H 2.752241 2.091529 1.074686 3.922224 3.862991 15 H 3.680070 3.869472 3.930186 1.074708 2.091669 16 H 4.397640 4.140119 4.282595 1.073339 2.091074 6 7 8 9 10 6 C 0.000000 7 H 2.189364 0.000000 8 H 3.043493 2.465189 0.000000 9 H 2.206242 3.536337 2.784956 0.000000 10 H 1.083099 2.863529 3.955727 3.052142 0.000000 11 H 1.084139 2.287836 3.517142 2.461028 1.744418 12 H 2.181193 1.744482 3.052867 3.950856 2.266245 13 H 4.401481 4.156807 2.413530 4.300452 4.910697 14 H 3.686776 3.621427 3.039791 4.441442 3.836046 15 H 2.754008 4.666817 4.454284 3.039657 2.461274 16 H 3.483039 5.270181 4.312988 2.412740 3.697393 11 12 13 14 15 11 H 0.000000 12 H 2.873218 0.000000 13 H 5.263125 3.693799 0.000000 14 H 4.670408 2.454594 1.824592 0.000000 15 H 3.627007 3.811419 4.549191 3.786018 0.000000 16 H 4.158300 4.889557 4.569116 4.534375 1.824623 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): 5.0157264 2.6308810 1.9721129 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 221.3287754266 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) = -231.681401504 A.U. after 9 cycles Convg = 0.9191D-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= 1.87D+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= 4.72D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-05 9.18D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 3.22D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-15 1.18D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.03 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 -0.000362604 -0.000036786 0.000196919 2 6 -0.000293655 0.000007671 0.000003740 3 6 0.000623406 0.001896261 -0.000176664 4 6 0.000652672 -0.001908632 -0.000067625 5 6 -0.000362191 0.000028071 0.000013116 6 6 -0.000311190 0.000015466 0.000053750 7 1 -0.000024739 0.000003267 0.000031351 8 1 -0.000072076 -0.000121347 0.000034106 9 1 -0.000092314 0.000132479 0.000042533 10 1 -0.000022359 -0.000011771 -0.000001098 11 1 -0.000027956 0.000006830 -0.000003907 12 1 -0.000048732 -0.000005414 0.000016686 13 1 0.000059775 0.000170262 -0.000026321 14 1 0.000105774 0.000293449 -0.000054030 15 1 0.000121915 -0.000303066 -0.000052745 16 1 0.000054274 -0.000166741 -0.000009811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908632 RMS 0.000430786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 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: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 7.87607 # OF POINTS ALONG THE PATH = 55 # 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 1.145791 0.789917 0.228249 2 6 0 -0.059151 1.396968 -0.449787 3 6 0 -1.095453 1.895386 0.188510 4 6 0 -1.093593 -1.895508 0.196665 5 6 0 -0.062735 -1.395348 -0.448952 6 6 0 1.149641 -0.791358 0.218663 7 1 0 2.048481 1.147979 -0.253931 8 1 0 -0.053156 1.385906 -1.525752 9 1 0 -0.067261 -1.379711 -1.524855 10 1 0 1.198942 -1.140073 1.242904 11 1 0 2.046058 -1.139475 -0.282056 12 1 0 1.177104 1.126533 1.257225 13 1 0 -1.942339 2.298856 -0.333074 14 1 0 -1.144600 1.913114 1.261914 15 1 0 -1.133137 -1.918070 1.270401 16 1 0 -1.945531 -2.295753 -0.319150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510010 0.000000 3 C 2.499364 1.315205 0.000000 4 C 3.496762 3.511177 3.790903 0.000000 5 C 2.587377 2.792318 3.507392 1.315162 0.000000 6 C 1.581309 2.587812 3.501421 2.500345 1.510089 7 H 1.084230 2.131307 3.261701 4.397553 3.311159 8 H 2.206626 1.076039 2.069939 3.849273 2.982442 9 H 3.041735 2.977547 3.836543 2.069549 1.076026 10 H 2.181103 3.299178 3.948418 2.630782 2.125881 11 H 2.189393 3.300542 4.393279 3.264685 2.130805 12 H 1.083089 2.124936 2.626367 3.926014 3.287571 13 H 3.482603 2.091272 1.073337 4.312039 4.146502 14 H 2.752440 2.091537 1.074675 3.955118 3.878584 15 H 3.689552 3.886125 3.964134 1.074701 2.091692 16 H 4.401962 4.148696 4.306506 1.073340 2.091052 6 7 8 9 10 6 C 0.000000 7 H 2.189129 0.000000 8 H 3.038121 2.467999 0.000000 9 H 2.206096 3.532821 2.765653 0.000000 10 H 1.083098 2.863112 3.951426 3.053061 0.000000 11 H 1.084190 2.287628 3.511556 2.463407 1.744451 12 H 2.181209 1.744519 3.053813 3.945842 2.266756 13 H 4.406151 4.154205 2.413497 4.297454 4.917070 14 H 3.696766 3.616488 3.039783 4.446284 3.848960 15 H 2.754398 4.674071 4.461064 3.039635 2.458583 16 H 3.483178 5.274056 4.311795 2.412624 3.696392 11 12 13 14 15 11 H 0.000000 12 H 2.873892 0.000000 13 H 5.266121 3.692467 0.000000 14 H 4.677867 2.451334 1.824602 0.000000 15 H 3.622653 3.821910 4.583493 3.831211 0.000000 16 H 4.155855 4.893654 4.594631 4.566816 1.824637 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): 5.0360072 2.6129283 1.9650245 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 221.2225135205 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) = -231.681545552 A.U. after 9 cycles Convg = 0.9010D-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= 1.86D+01 2.20D+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= 4.68D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-05 9.18D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-07 5.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-10 3.67D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 1.21D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.09 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 -0.000354561 -0.000035898 0.000196450 2 6 -0.000276701 0.000034033 0.000012238 3 6 0.000598255 0.001797869 -0.000182253 4 6 0.000631002 -0.001812065 -0.000061602 5 6 -0.000354449 0.000006243 0.000023018 6 6 -0.000297465 0.000012190 0.000036279 7 1 -0.000023833 0.000003525 0.000032273 8 1 -0.000066886 -0.000108359 0.000033645 9 1 -0.000089682 0.000120789 0.000043489 10 1 -0.000018573 -0.000012273 -0.000002881 11 1 -0.000027539 0.000007742 -0.000007187 12 1 -0.000048067 -0.000006905 0.000017074 13 1 0.000058621 0.000163640 -0.000026443 14 1 0.000099693 0.000273701 -0.000053433 15 1 0.000117823 -0.000284435 -0.000052556 16 1 0.000052363 -0.000159798 -0.000008111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812065 RMS 0.000409793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 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: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 8.02160 # OF POINTS ALONG THE PATH = 56 # 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 1.143378 0.789668 0.229588 2 6 0 -0.060608 1.397095 -0.449803 3 6 0 -1.091797 1.907519 0.187326 4 6 0 -1.089730 -1.907760 0.196340 5 6 0 -0.064729 -1.395166 -0.448881 6 6 0 1.147639 -0.791283 0.218841 7 1 0 2.046600 1.148314 -0.251281 8 1 0 -0.057796 1.377240 -1.525645 9 1 0 -0.073829 -1.369909 -1.524560 10 1 0 1.197600 -1.141118 1.242668 11 1 0 2.043811 -1.138837 -0.282818 12 1 0 1.173200 1.125926 1.258725 13 1 0 -1.937664 2.311947 -0.335169 14 1 0 -1.137433 1.934952 1.260672 15 1 0 -1.124471 -1.940897 1.269960 16 1 0 -1.941316 -2.308478 -0.319692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510007 0.000000 3 C 2.499477 1.315225 0.000000 4 C 3.501999 3.521173 3.815290 0.000000 5 C 2.587150 2.792264 3.516725 1.315176 0.000000 6 C 1.580993 2.587652 3.507078 2.500569 1.510087 7 H 1.084284 2.131110 3.258574 4.401877 3.311502 8 H 2.206559 1.076029 2.069934 3.849850 2.974173 9 H 3.036841 2.968432 3.835147 2.069501 1.076014 10 H 2.181102 3.300011 3.955916 2.629529 2.125877 11 H 2.189172 3.299608 4.396971 3.261888 2.130545 12 H 1.083088 2.124825 2.624689 3.931001 3.286989 13 H 3.482686 2.091275 1.073338 4.336752 4.154937 14 H 2.752618 2.091546 1.074665 3.987670 3.893963 15 H 3.698850 3.902766 3.997933 1.074694 2.091719 16 H 4.406308 4.157554 4.330517 1.073341 2.091030 6 7 8 9 10 6 C 0.000000 7 H 2.188877 0.000000 8 H 3.032952 2.470808 0.000000 9 H 2.205955 3.529717 2.747196 0.000000 10 H 1.083099 2.862548 3.947367 3.053920 0.000000 11 H 1.084242 2.287370 3.505997 2.465708 1.744473 12 H 2.181216 1.744547 3.054705 3.940933 2.267233 13 H 4.410902 4.151558 2.413465 4.294717 4.923729 14 H 3.706659 3.611491 3.039773 4.450941 3.861983 15 H 2.754804 4.681142 4.468024 3.039609 2.456095 16 H 3.483323 5.278026 4.311205 2.412494 3.695469 11 12 13 14 15 11 H 0.000000 12 H 2.874625 0.000000 13 H 5.269041 3.691154 0.000000 14 H 4.685174 2.448173 1.824610 0.000000 15 H 3.618346 3.832078 4.617836 3.875882 0.000000 16 H 4.153391 4.897626 4.620452 4.598964 1.824649 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): 5.0568302 2.5949685 1.9578474 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 221.1149104778 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) = -231.681682103 A.U. after 9 cycles Convg = 0.8814D-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= 1.85D+01 2.19D+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= 4.63D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-10 3.69D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-15 1.22D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.14 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 -0.000346896 -0.000035376 0.000198128 2 6 -0.000258622 0.000058460 0.000019207 3 6 0.000572469 0.001700535 -0.000188156 4 6 0.000609404 -0.001716754 -0.000053698 5 6 -0.000347292 -0.000012892 0.000031625 6 6 -0.000282931 0.000008774 0.000017622 7 1 -0.000022887 0.000003902 0.000033761 8 1 -0.000061459 -0.000096011 0.000032749 9 1 -0.000087299 0.000109955 0.000044303 10 1 -0.000014625 -0.000012963 -0.000004903 11 1 -0.000027166 0.000008764 -0.000010723 12 1 -0.000047858 -0.000008597 0.000017649 13 1 0.000057490 0.000156922 -0.000026725 14 1 0.000093427 0.000254476 -0.000052486 15 1 0.000113928 -0.000266503 -0.000052126 16 1 0.000050318 -0.000152691 -0.000006227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716754 RMS 0.000389152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 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: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 8.16713 # OF POINTS ALONG THE PATH = 57 # 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 1.140882 0.789406 0.231024 2 6 0 -0.062020 1.397397 -0.449781 3 6 0 -1.088116 1.919637 0.186039 4 6 0 -1.085803 -1.920025 0.196066 5 6 0 -0.066789 -1.395097 -0.448753 6 6 0 1.145632 -0.791229 0.218887 7 1 0 2.044713 1.148712 -0.248329 8 1 0 -0.062246 1.369108 -1.525427 9 1 0 -0.080593 -1.360415 -1.524107 10 1 0 1.196531 -1.142301 1.242246 11 1 0 2.041481 -1.138075 -0.283948 12 1 0 1.169067 1.125135 1.260379 13 1 0 -1.932848 2.325211 -0.337405 14 1 0 -1.130374 1.956416 1.259232 15 1 0 -1.115617 -1.963548 1.269457 16 1 0 -1.937053 -2.321309 -0.320083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510007 0.000000 3 C 2.499576 1.315247 0.000000 4 C 3.507188 3.531365 3.839676 0.000000 5 C 2.587010 2.792498 3.526121 1.315192 0.000000 6 C 1.580689 2.587591 3.512763 2.500801 1.510088 7 H 1.084339 2.130904 3.255399 4.406219 3.312035 8 H 2.206511 1.076019 2.069930 3.850923 2.966492 9 H 3.032196 2.959738 3.833855 2.069445 1.076001 10 H 2.181091 3.301056 3.963666 2.628383 2.125879 11 H 2.188940 3.298611 4.400553 3.259105 2.130264 12 H 1.083088 2.124699 2.623036 3.935760 3.286342 13 H 3.482761 2.091283 1.073339 4.361663 4.163564 14 H 2.752767 2.091556 1.074655 4.019839 3.909100 15 H 3.707949 3.919413 4.031585 1.074687 2.091751 16 H 4.410663 4.166694 4.354593 1.073342 2.091006 6 7 8 9 10 6 C 0.000000 7 H 2.188609 0.000000 8 H 3.027979 2.473627 0.000000 9 H 2.205817 3.527074 2.729585 0.000000 10 H 1.083100 2.861812 3.943565 3.054722 0.000000 11 H 1.084293 2.287066 3.500415 2.467920 1.744485 12 H 2.181216 1.744566 3.055547 3.936111 2.267675 13 H 4.415733 4.148865 2.413438 4.292196 4.930715 14 H 3.716460 3.606425 3.039763 4.455377 3.875154 15 H 2.755227 4.688019 4.475217 3.039579 2.453817 16 H 3.483472 5.282106 4.311256 2.412349 3.694628 11 12 13 14 15 11 H 0.000000 12 H 2.875442 0.000000 13 H 5.271859 3.689848 0.000000 14 H 4.692328 2.445089 1.824617 0.000000 15 H 3.614103 3.841852 4.652239 3.920005 0.000000 16 H 4.150913 4.901409 4.646554 4.630756 1.824661 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): 5.0781863 2.5770196 1.9505921 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 221.0060595532 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) = -231.681811345 A.U. after 9 cycles Convg = 0.8608D-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 2.18D+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= 4.58D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-03 1.67D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-05 9.18D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 3.67D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-15 1.22D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.20 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 -0.000339699 -0.000035315 0.000202405 2 6 -0.000239295 0.000080775 0.000024731 3 6 0.000546018 0.001604342 -0.000194757 4 6 0.000588033 -0.001622848 -0.000043738 5 6 -0.000341048 -0.000028952 0.000039081 6 6 -0.000267374 0.000005183 -0.000002621 7 1 -0.000021920 0.000004413 0.000035920 8 1 -0.000055762 -0.000084330 0.000031437 9 1 -0.000085258 0.000100063 0.000045079 10 1 -0.000010422 -0.000013885 -0.000007250 11 1 -0.000026880 0.000009938 -0.000014619 12 1 -0.000048172 -0.000010546 0.000018433 13 1 0.000056404 0.000150109 -0.000027210 14 1 0.000086953 0.000235805 -0.000051237 15 1 0.000110310 -0.000249349 -0.000051539 16 1 0.000048113 -0.000145405 -0.000004115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622848 RMS 0.000368915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 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: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 8.31265 # OF POINTS ALONG THE PATH = 58 # 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 1.138294 0.789125 0.232585 2 6 0 -0.063370 1.397879 -0.449725 3 6 0 -1.084416 1.931728 0.184629 4 6 0 -1.081810 -1.932293 0.195866 5 6 0 -0.068927 -1.395129 -0.448569 6 6 0 1.143632 -0.791199 0.218773 7 1 0 2.042832 1.149196 -0.244982 8 1 0 -0.066450 1.361533 -1.525114 9 1 0 -0.087600 -1.351193 -1.523496 10 1 0 1.195797 -1.143661 1.241592 11 1 0 2.039059 -1.137162 -0.285530 12 1 0 1.164636 1.124114 1.262231 13 1 0 -1.927882 2.338640 -0.339818 14 1 0 -1.123465 1.977467 1.257589 15 1 0 -1.106543 -1.986034 1.268917 16 1 0 -1.932757 -2.334218 -0.320286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510008 0.000000 3 C 2.499656 1.315270 0.000000 4 C 3.512312 3.541759 3.864038 0.000000 5 C 2.586952 2.793013 3.535552 1.315209 0.000000 6 C 1.580394 2.587625 3.518479 2.501043 1.510092 7 H 1.084394 2.130693 3.252170 4.410591 3.312788 8 H 2.206483 1.076007 2.069928 3.852534 2.959415 9 H 3.027806 2.951435 3.832611 2.069381 1.075987 10 H 2.181069 3.302345 3.971720 2.627352 2.125890 11 H 2.188699 3.297514 4.404002 3.256348 2.129961 12 H 1.083088 2.124556 2.621393 3.940214 3.285590 13 H 3.482826 2.091296 1.073339 4.386761 4.172358 14 H 2.752879 2.091566 1.074644 4.051570 3.923956 15 H 3.716825 3.936091 4.065099 1.074681 2.091787 16 H 4.415008 4.176111 4.378688 1.073343 2.090982 6 7 8 9 10 6 C 0.000000 7 H 2.188324 0.000000 8 H 3.023193 2.476469 0.000000 9 H 2.205681 3.524952 2.712809 0.000000 10 H 1.083102 2.860867 3.940042 3.055469 0.000000 11 H 1.084343 2.286720 3.494741 2.470031 1.744487 12 H 2.181209 1.744577 3.056343 3.931351 2.268083 13 H 4.420647 4.146124 2.413420 4.289826 4.938082 14 H 3.726175 3.601277 3.039753 4.459533 3.888531 15 H 2.755671 4.694691 4.482701 3.039546 2.451756 16 H 3.483628 5.286317 4.311993 2.412188 3.693878 11 12 13 14 15 11 H 0.000000 12 H 2.876378 0.000000 13 H 5.274540 3.688537 0.000000 14 H 4.699329 2.442057 1.824621 0.000000 15 H 3.609945 3.851146 4.686730 3.963553 0.000000 16 H 4.148430 4.904922 4.672901 4.662110 1.824672 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): 5.1000604 2.5591064 1.9432721 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 220.8961293162 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) = -231.681933501 A.U. after 9 cycles Convg = 0.8401D-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= 1.83D+01 2.17D+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= 4.54D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-05 9.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-10 3.65D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-15 1.21D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.25 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 -0.000333121 -0.000035829 0.000209853 2 6 -0.000218501 0.000100967 0.000028896 3 6 0.000518851 0.001509410 -0.000202521 4 6 0.000567080 -0.001530548 -0.000031454 5 6 -0.000336096 -0.000041656 0.000045553 6 6 -0.000250552 0.000001366 -0.000024997 7 1 -0.000020965 0.000005071 0.000038899 8 1 -0.000049735 -0.000073305 0.000029724 9 1 -0.000083665 0.000091178 0.000045945 10 1 -0.000005854 -0.000015086 -0.000010050 11 1 -0.000026743 0.000011329 -0.000019001 12 1 -0.000049102 -0.000012834 0.000019443 13 1 0.000055393 0.000143220 -0.000027955 14 1 0.000080228 0.000217699 -0.000049729 15 1 0.000107058 -0.000233043 -0.000050890 16 1 0.000045724 -0.000137939 -0.000001717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530548 RMS 0.000349157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 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: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 8.45818 # OF POINTS ALONG THE PATH = 59 # 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 1.135603 0.788819 0.234313 2 6 0 -0.064636 1.398545 -0.449644 3 6 0 -1.080709 1.943767 0.183074 4 6 0 -1.077748 -1.944551 0.195768 5 6 0 -0.071160 -1.395245 -0.448328 6 6 0 1.141654 -0.791198 0.218457 7 1 0 2.040971 1.149796 -0.241118 8 1 0 -0.070337 1.354546 -1.524724 9 1 0 -0.094911 -1.342199 -1.522729 10 1 0 1.195484 -1.145253 1.240643 11 1 0 2.036532 -1.136062 -0.287677 12 1 0 1.159815 1.122806 1.264337 13 1 0 -1.922756 2.352220 -0.342456 14 1 0 -1.116767 1.998051 1.255730 15 1 0 -1.097204 -2.008369 1.268371 16 1 0 -1.928452 -2.347166 -0.320249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510012 0.000000 3 C 2.499714 1.315296 0.000000 4 C 3.517346 3.552358 3.888341 0.000000 5 C 2.586970 2.793798 3.544977 1.315226 0.000000 6 C 1.580109 2.587754 3.524229 2.501297 1.510097 7 H 1.084450 2.130479 3.248880 4.415005 3.313799 8 H 2.206479 1.075995 2.069930 3.854740 2.952961 9 H 3.023674 2.943486 3.831337 2.069307 1.075972 10 H 2.181036 3.303918 3.980145 2.626447 2.125913 11 H 2.188451 3.296267 4.407284 3.253632 2.129636 12 H 1.083089 2.124393 2.619744 3.944263 3.284677 13 H 3.482879 2.091314 1.073340 4.412026 4.181282 14 H 2.752945 2.091575 1.074634 4.082787 3.938473 15 H 3.725449 3.952826 4.098478 1.074675 2.091828 16 H 4.419318 4.185798 4.402739 1.073345 2.090955 6 7 8 9 10 6 C 0.000000 7 H 2.188021 0.000000 8 H 3.018579 2.479352 0.000000 9 H 2.205544 3.523430 2.696858 0.000000 10 H 1.083105 2.859670 3.936820 3.056163 0.000000 11 H 1.084394 2.286337 3.488884 2.472023 1.744480 12 H 2.181194 1.744580 3.057097 3.926618 2.268463 13 H 4.425643 4.143335 2.413414 4.287516 4.945901 14 H 3.735815 3.596026 3.039743 4.463328 3.902190 15 H 2.756141 4.701139 4.490549 3.039509 2.449930 16 H 3.483790 5.290683 4.313470 2.412009 3.693231 11 12 13 14 15 11 H 0.000000 12 H 2.877476 0.000000 13 H 5.277034 3.687206 0.000000 14 H 4.706174 2.439048 1.824624 0.000000 15 H 3.605900 3.859846 4.721339 4.006488 0.000000 16 H 4.145954 4.908056 4.699442 4.692915 1.824683 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): 5.1224269 2.5412628 1.9359056 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 220.7853802802 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) = -231.682048834 A.U. after 9 cycles Convg = 0.8217D-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 2.16D+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= 4.49D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-03 1.66D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-05 9.24D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-07 6.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-10 3.62D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-15 1.20D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.30 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 -0.000327397 -0.000037065 0.000221213 2 6 -0.000195879 0.000119183 0.000031769 3 6 0.000490870 0.001415905 -0.000212004 4 6 0.000546765 -0.001440135 -0.000016445 5 6 -0.000332864 -0.000050796 0.000051219 6 6 -0.000232184 -0.000002750 -0.000050240 7 1 -0.000020076 0.000005883 0.000042904 8 1 -0.000043275 -0.000062886 0.000027601 9 1 -0.000082639 0.000083348 0.000047039 10 1 -0.000000778 -0.000016618 -0.000013482 11 1 -0.000026848 0.000013028 -0.000024023 12 1 -0.000050777 -0.000015578 0.000020689 13 1 0.000054507 0.000136290 -0.000029028 14 1 0.000073178 0.000200145 -0.000047988 15 1 0.000104272 -0.000217653 -0.000050273 16 1 0.000043124 -0.000130300 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440135 RMS 0.000329999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 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: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 8.60368 # OF POINTS ALONG THE PATH = 60 # 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 1.132793 0.788478 0.236258 2 6 0 -0.065790 1.399402 -0.449542 3 6 0 -1.077010 1.955725 0.181343 4 6 0 -1.073616 -1.956778 0.195810 5 6 0 -0.073507 -1.395425 -0.448030 6 6 0 1.139721 -0.791232 0.217887 7 1 0 2.039149 1.150552 -0.236579 8 1 0 -0.073807 1.348193 -1.524276 9 1 0 -0.102604 -1.333376 -1.521801 10 1 0 1.195707 -1.147146 1.239316 11 1 0 2.033885 -1.134730 -0.290540 12 1 0 1.154489 1.121131 1.266772 13 1 0 -1.917459 2.365929 -0.345382 14 1 0 -1.110360 2.018090 1.253636 15 1 0 -1.087548 -2.030563 1.267855 16 1 0 -1.924169 -2.360100 -0.319904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510017 0.000000 3 C 2.499742 1.315324 0.000000 4 C 3.522259 3.563163 3.912531 0.000000 5 C 2.587053 2.794837 3.554339 1.315243 0.000000 6 C 1.579832 2.587971 3.530015 2.501568 1.510105 7 H 1.084506 2.130269 3.245521 4.419475 3.315120 8 H 2.206501 1.075983 2.069939 3.857609 2.947158 9 H 3.019808 2.935842 3.829928 2.069223 1.075956 10 H 2.180991 3.305831 3.989029 2.625687 2.125954 11 H 2.188199 3.294805 4.410357 3.250978 2.129288 12 H 1.083091 2.124205 2.618070 3.947776 3.283530 13 H 3.482915 2.091340 1.073341 4.437427 4.190284 14 H 2.752951 2.091582 1.074623 4.113383 3.952571 15 H 3.733778 3.969647 4.131720 1.074671 2.091875 16 H 4.423560 4.195740 4.426655 1.073346 2.090924 6 7 8 9 10 6 C 0.000000 7 H 2.187701 0.000000 8 H 3.014120 2.482298 0.000000 9 H 2.205403 3.522612 2.681725 0.000000 10 H 1.083109 2.858159 3.933932 3.056805 0.000000 11 H 1.084444 2.285925 3.482725 2.473872 1.744465 12 H 2.181172 1.744578 3.057812 3.921865 2.268818 13 H 4.430721 4.140498 2.413427 4.285151 4.954267 14 H 3.745388 3.590650 3.039736 4.466648 3.916231 15 H 2.756646 4.707340 4.498851 3.039468 2.448365 16 H 3.483961 5.295234 4.315761 2.411808 3.692702 11 12 13 14 15 11 H 0.000000 12 H 2.878796 0.000000 13 H 5.279275 3.685841 0.000000 14 H 4.712858 2.436032 1.824625 0.000000 15 H 3.602007 3.867804 4.756094 4.048743 0.000000 16 H 4.143499 4.910667 4.726103 4.723014 1.824694 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): 5.1452412 2.5235372 1.9285175 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 220.6741987637 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) = -231.682157662 A.U. after 9 cycles Convg = 0.8085D-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= 1.81D+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= 4.44D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-03 1.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-05 9.28D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 5.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 3.59D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 1.20D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 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 -0.000322858 -0.000039213 0.000237461 2 6 -0.000170881 0.000135717 0.000033384 3 6 0.000461919 0.001324067 -0.000223890 4 6 0.000527344 -0.001352006 0.000001863 5 6 -0.000331841 -0.000056191 0.000056262 6 6 -0.000211921 -0.000007261 -0.000079319 7 1 -0.000019344 0.000006845 0.000048226 8 1 -0.000036234 -0.000052991 0.000025036 9 1 -0.000082320 0.000076620 0.000048509 10 1 0.000004979 -0.000018536 -0.000017810 11 1 -0.000027339 0.000015169 -0.000029866 12 1 -0.000053377 -0.000018943 0.000022154 13 1 0.000053820 0.000129371 -0.000030511 14 1 0.000065695 0.000183114 -0.000046030 15 1 0.000102067 -0.000203257 -0.000049774 16 1 0.000040291 -0.000122505 0.000004304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352006 RMS 0.000311629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 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: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 8.74917 # OF POINTS ALONG THE PATH = 61 # 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 1.129848 0.788088 0.238489 2 6 0 -0.066791 1.400458 -0.449428 3 6 0 -1.073341 1.967553 0.179394 4 6 0 -1.069411 -1.968941 0.196040 5 6 0 -0.075997 -1.395639 -0.447671 6 6 0 1.137861 -0.791309 0.216994 7 1 0 2.037389 1.151513 -0.231159 8 1 0 -0.076729 1.342539 -1.523792 9 1 0 -0.110779 -1.324655 -1.520701 10 1 0 1.196619 -1.149432 1.237500 11 1 0 2.031095 -1.133102 -0.294317 12 1 0 1.148507 1.118988 1.269629 13 1 0 -1.911975 2.379738 -0.348676 14 1 0 -1.104354 2.037475 1.251280 15 1 0 -1.077506 -2.052622 1.267414 16 1 0 -1.919952 -2.372947 -0.319163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510023 0.000000 3 C 2.499734 1.315354 0.000000 4 C 3.527004 3.574175 3.936531 0.000000 5 C 2.587188 2.796112 3.563561 1.315260 0.000000 6 C 1.579564 2.588271 3.535838 2.501861 1.510115 7 H 1.084563 2.130068 3.242086 4.424018 3.316815 8 H 2.206553 1.075971 2.069957 3.861235 2.942049 9 H 3.016221 2.928447 3.828249 2.069125 1.075938 10 H 2.180933 3.308152 3.998488 2.625096 2.126022 11 H 2.187944 3.293039 4.413160 3.248417 2.128915 12 H 1.083094 2.123989 2.616349 3.950577 3.282054 13 H 3.482930 2.091374 1.073341 4.462918 4.199296 14 H 2.752884 2.091586 1.074611 4.143202 3.966134 15 H 3.741756 3.986584 4.164807 1.074668 2.091928 16 H 4.427686 4.205919 4.450309 1.073347 2.090889 6 7 8 9 10 6 C 0.000000 7 H 2.187361 0.000000 8 H 3.009796 2.485334 0.000000 9 H 2.205254 3.522634 2.667413 0.000000 10 H 1.083115 2.856257 3.931421 3.057396 0.000000 11 H 1.084494 2.285496 3.476108 2.475547 1.744443 12 H 2.181144 1.744573 3.058493 3.917031 2.269157 13 H 4.435879 4.137611 2.413464 4.282579 4.963300 14 H 3.754903 3.585122 3.039733 4.469339 3.930781 15 H 2.757199 4.713255 4.507716 3.039422 2.447098 16 H 3.484145 5.300010 4.318962 2.411580 3.692317 11 12 13 14 15 11 H 0.000000 12 H 2.880416 0.000000 13 H 5.281174 3.684420 0.000000 14 H 4.719371 2.432969 1.824625 0.000000 15 H 3.598321 3.874822 4.791023 4.090217 0.000000 16 H 4.141087 4.912566 4.752783 4.752190 1.824706 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): 5.1684339 2.5059950 1.9211412 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 220.5631163777 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) = -231.682260424 A.U. after 9 cycles Convg = 0.8045D-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= 1.80D+01 2.14D+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= 4.40D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-05 9.30D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-07 5.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-10 3.56D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-15 1.19D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.40 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 -0.000319946 -0.000042529 0.000259884 2 6 -0.000142759 0.000151032 0.000033749 3 6 0.000431803 0.001234204 -0.000239025 4 6 0.000509155 -0.001266679 0.000024256 5 6 -0.000333633 -0.000057675 0.000060884 6 6 -0.000189315 -0.000012288 -0.000113493 7 1 -0.000018928 0.000007928 0.000055270 8 1 -0.000028406 -0.000043497 0.000022007 9 1 -0.000082877 0.000071047 0.000050550 10 1 0.000011634 -0.000020889 -0.000023424 11 1 -0.000028443 0.000017947 -0.000036738 12 1 -0.000057144 -0.000023165 0.000023768 13 1 0.000053435 0.000122532 -0.000032504 14 1 0.000057631 0.000166554 -0.000043887 15 1 0.000100591 -0.000189945 -0.000049498 16 1 0.000037202 -0.000114579 0.000008202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266679 RMS 0.000294344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 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: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 8.89468 # OF POINTS ALONG THE PATH = 62 # 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 1.126746 0.787632 0.241089 2 6 0 -0.067588 1.401725 -0.449310 3 6 0 -1.069733 1.979185 0.177177 4 6 0 -1.065138 -1.980991 0.196518 5 6 0 -0.078663 -1.395853 -0.447246 6 6 0 1.136116 -0.791437 0.215685 7 1 0 2.035724 1.152740 -0.224593 8 1 0 -0.078926 1.337677 -1.523301 9 1 0 -0.119561 -1.315959 -1.519415 10 1 0 1.198420 -1.152226 1.235051 11 1 0 2.028134 -1.131094 -0.299263 12 1 0 1.141679 1.116241 1.273026 13 1 0 -1.906292 2.393598 -0.352441 14 1 0 -1.098897 2.056046 1.248627 15 1 0 -1.066999 -2.074537 1.267104 16 1 0 -1.915862 -2.385604 -0.317908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510032 0.000000 3 C 2.499681 1.315386 0.000000 4 C 3.531518 3.585383 3.960226 0.000000 5 C 2.587358 2.797601 3.572535 1.315276 0.000000 6 C 1.579302 2.588645 3.541695 2.502184 1.510127 7 H 1.084622 2.129886 3.238564 4.428651 3.318966 8 H 2.206642 1.075959 2.069989 3.865741 2.937700 9 H 3.012931 2.921238 3.826125 2.069012 1.075920 10 H 2.180859 3.310969 4.008660 2.624709 2.126127 11 H 2.187691 3.290856 4.415610 3.245990 2.128518 12 H 1.083098 2.123740 2.614556 3.952437 3.280120 13 H 3.482919 2.091418 1.073342 4.488421 4.208224 14 H 2.752725 2.091585 1.074600 4.172019 3.979004 15 H 3.749298 4.003661 4.197692 1.074667 2.091988 16 H 4.431633 4.216307 4.473525 1.073349 2.090846 6 7 8 9 10 6 C 0.000000 7 H 2.187000 0.000000 8 H 3.005583 2.488492 0.000000 9 H 2.205089 3.523676 2.653950 0.000000 10 H 1.083124 2.853858 3.929343 3.057935 0.000000 11 H 1.084543 2.285067 3.468833 2.477002 1.744417 12 H 2.181110 1.744567 3.059144 3.912040 2.269494 13 H 4.441110 4.134678 2.413534 4.279609 4.973151 14 H 3.764361 3.579412 3.039734 4.471194 3.945993 15 H 2.757814 4.718831 4.517284 3.039370 2.446182 16 H 3.484344 5.305056 4.323207 2.411319 3.692107 11 12 13 14 15 11 H 0.000000 12 H 2.882431 0.000000 13 H 5.282612 3.682922 0.000000 14 H 4.725691 2.429817 1.824622 0.000000 15 H 3.594918 3.880639 4.826134 4.130748 0.000000 16 H 4.138749 4.913507 4.779336 4.780138 1.824718 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): 5.1918932 2.4887294 1.9138234 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 220.4528886907 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) = -231.682357747 A.U. after 9 cycles Convg = 0.8117D-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 2.14D+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= 4.35D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 9.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 5.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-10 3.52D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-15 1.18D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.45 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 -0.000319227 -0.000047351 0.000290153 2 6 -0.000110501 0.000165748 0.000032820 3 6 0.000400284 0.001146758 -0.000258445 4 6 0.000492600 -0.001184891 0.000051776 5 6 -0.000338936 -0.000055036 0.000065294 6 6 -0.000163797 -0.000017973 -0.000154361 7 1 -0.000019092 0.000009058 0.000064590 8 1 -0.000019516 -0.000034250 0.000018513 9 1 -0.000084516 0.000066702 0.000053374 10 1 0.000019447 -0.000023709 -0.000030896 11 1 -0.000030509 0.000021648 -0.000044857 12 1 -0.000062395 -0.000028578 0.000025365 13 1 0.000053493 0.000115864 -0.000035120 14 1 0.000048794 0.000150402 -0.000041627 15 1 0.000100021 -0.000177844 -0.000049539 16 1 0.000033850 -0.000106547 0.000012960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184891 RMS 0.000278622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 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: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 9.04017 # OF POINTS ALONG THE PATH = 63 # 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 1.123467 0.787087 0.244161 2 6 0 -0.068111 1.403217 -0.449201 3 6 0 -1.066234 1.990511 0.174631 4 6 0 -1.060809 -1.992840 0.197321 5 6 0 -0.081539 -1.396022 -0.446749 6 6 0 1.134537 -0.791627 0.213849 7 1 0 2.034195 1.154305 -0.216562 8 1 0 -0.080170 1.333741 -1.522836 9 1 0 -0.129082 -1.307212 -1.517923 10 1 0 1.201358 -1.155663 1.231785 11 1 0 2.024970 -1.128603 -0.305688 12 1 0 1.133782 1.112725 1.277102 13 1 0 -1.900402 2.407424 -0.356795 14 1 0 -1.094194 2.073561 1.245639 15 1 0 -1.055953 -2.096246 1.266991 16 1 0 -1.911982 -2.397918 -0.315999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510042 0.000000 3 C 2.499572 1.315421 0.000000 4 C 3.535711 3.596755 3.983419 0.000000 5 C 2.587539 2.799272 3.581109 1.315290 0.000000 6 C 1.579043 2.589080 3.547566 2.502545 1.510141 7 H 1.084684 2.129734 3.234955 4.433381 3.321668 8 H 2.206774 1.075948 2.070040 3.871271 2.934207 9 H 3.009968 2.914157 3.823345 2.068880 1.075901 10 H 2.180767 3.314383 4.019697 2.624573 2.126282 11 H 2.187443 3.288114 4.417592 3.243757 2.128096 12 H 1.083104 2.123453 2.612666 3.953061 3.277572 13 H 3.482876 2.091474 1.073343 4.513788 4.216937 14 H 2.752453 2.091577 1.074588 4.199489 3.990947 15 H 3.756283 4.020869 4.230240 1.074667 2.092056 16 H 4.435311 4.226847 4.496033 1.073351 2.090793 6 7 8 9 10 6 C 0.000000 7 H 2.186615 0.000000 8 H 3.001463 2.491804 0.000000 9 H 2.204903 3.525957 2.641411 0.000000 10 H 1.083135 2.850838 3.927771 3.058421 0.000000 11 H 1.084593 2.284665 3.460665 2.478177 1.744389 12 H 2.181069 1.744564 3.059768 3.906800 2.269847 13 H 4.446393 4.131710 2.413647 4.276016 4.983983 14 H 3.773743 3.573497 3.039743 4.471951 3.962025 15 H 2.758511 4.723983 4.527703 3.039310 2.445688 16 H 3.484565 5.310413 4.328657 2.411015 3.692117 11 12 13 14 15 11 H 0.000000 12 H 2.884959 0.000000 13 H 5.283431 3.681322 0.000000 14 H 4.731771 2.426535 1.824618 0.000000 15 H 3.591899 3.884911 4.861359 4.170037 0.000000 16 H 4.136528 4.913173 4.805529 4.806414 1.824732 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): 5.2154209 2.4718895 1.9066377 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 220.3446989119 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) = -231.682450479 A.U. after 9 cycles Convg = 0.8276D-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= 1.78D+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= 4.31D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 9.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-07 5.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.48D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 1.16D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.50 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 -0.000321400 -0.000054135 0.000330290 2 6 -0.000072812 0.000180592 0.000030480 3 6 0.000367099 0.001062469 -0.000283301 4 6 0.000478072 -0.001107811 0.000085708 5 6 -0.000348396 -0.000047938 0.000069674 6 6 -0.000134718 -0.000024452 -0.000203815 7 1 -0.000020238 0.000010089 0.000076890 8 1 -0.000009226 -0.000025066 0.000014630 9 1 -0.000087452 0.000063708 0.000057120 10 1 0.000028700 -0.000026983 -0.000041001 11 1 -0.000034040 0.000026655 -0.000054422 12 1 -0.000069518 -0.000035615 0.000026638 13 1 0.000054166 0.000109497 -0.000038475 14 1 0.000038958 0.000134598 -0.000039402 15 1 0.000100547 -0.000167159 -0.000049862 16 1 0.000030259 -0.000098449 0.000018851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107811 RMS 0.000265215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 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: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14546 NET REACTION COORDINATE UP TO THIS POINT = 9.18563 # OF POINTS ALONG THE PATH = 64 # 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 1.119998 0.786424 0.247808 2 6 0 -0.068276 1.404945 -0.449113 3 6 0 -1.062911 2.001372 0.171697 4 6 0 -1.056452 -2.004355 0.198534 5 6 0 -0.084656 -1.396095 -0.446174 6 6 0 1.133191 -0.791884 0.211360 7 1 0 2.032847 1.156274 -0.206721 8 1 0 -0.080186 1.330897 -1.522435 9 1 0 -0.139468 -1.298352 -1.516202 10 1 0 1.205707 -1.159882 1.227498 11 1 0 2.021573 -1.125507 -0.313926 12 1 0 1.124578 1.108254 1.281994 13 1 0 -1.894313 2.421080 -0.361859 14 1 0 -1.090495 2.089692 1.242282 15 1 0 -1.044317 -2.117619 1.267148 16 1 0 -1.908421 -2.409682 -0.313273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510054 0.000000 3 C 2.499396 1.315457 0.000000 4 C 3.539465 3.608222 4.005823 0.000000 5 C 2.587701 2.801090 3.589085 1.315300 0.000000 6 C 1.578785 2.589558 3.553410 2.502956 1.510157 7 H 1.084748 2.129626 3.231270 4.438195 3.325019 8 H 2.206956 1.075940 2.070113 3.877981 2.931697 9 H 3.007370 2.907157 3.819676 2.068724 1.075880 10 H 2.180653 3.318493 4.031733 2.624742 2.126503 11 H 2.187205 3.284651 4.418964 3.241794 2.127653 12 H 1.083114 2.123124 2.610656 3.952103 3.274229 13 H 3.482795 2.091543 1.073344 4.538780 4.225256 14 H 2.752047 2.091560 1.074575 4.225138 4.001663 15 H 3.762549 4.038151 4.262212 1.074668 2.092132 16 H 4.438607 4.237448 4.517464 1.073353 2.090727 6 7 8 9 10 6 C 0.000000 7 H 2.186206 0.000000 8 H 2.997421 2.495296 0.000000 9 H 2.204686 3.529714 2.629924 0.000000 10 H 1.083151 2.847055 3.926784 3.058850 0.000000 11 H 1.084644 2.284326 3.451349 2.479000 1.744364 12 H 2.181022 1.744571 3.060367 3.901213 2.270240 13 H 4.451685 4.128727 2.413812 4.271552 4.995945 14 H 3.782996 3.567371 3.039762 4.471300 3.979007 15 H 2.759311 4.728594 4.539117 3.039241 2.445698 16 H 3.484812 5.316107 4.335487 2.410661 3.692394 11 12 13 14 15 11 H 0.000000 12 H 2.888122 0.000000 13 H 5.283440 3.679602 0.000000 14 H 4.737537 2.423086 1.824612 0.000000 15 H 3.589395 3.887233 4.896524 4.207638 0.000000 16 H 4.134484 4.911195 4.831026 4.830437 1.824749 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): 5.2387141 2.4556873 1.8996885 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 220.2402207513 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) = -231.682539887 A.U. after 9 cycles Convg = 0.8450D-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= 1.77D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 9.30D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 3.43D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-15 1.15D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.55 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 -0.000327272 -0.000063456 0.000382472 2 6 -0.000028402 0.000196489 0.000026635 3 6 0.000332224 0.000982320 -0.000314791 4 6 0.000466064 -0.001037001 0.000127390 5 6 -0.000362643 -0.000036041 0.000074244 6 6 -0.000101474 -0.000031788 -0.000263866 7 1 -0.000022901 0.000010790 0.000092960 8 1 0.000002811 -0.000015722 0.000010673 9 1 -0.000091907 0.000062220 0.000061848 10 1 0.000039653 -0.000030640 -0.000054668 11 1 -0.000039671 0.000033435 -0.000065564 12 1 -0.000078926 -0.000044787 0.000027118 13 1 0.000055640 0.000103605 -0.000042675 14 1 0.000027917 0.000119072 -0.000037623 15 1 0.000102375 -0.000158158 -0.000050334 16 1 0.000026513 -0.000090338 0.000026181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037001 RMS 0.000255232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 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: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14542 NET REACTION COORDINATE UP TO THIS POINT = 9.33105 # OF POINTS ALONG THE PATH = 65 # 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 1.116338 0.785617 0.252117 2 6 0 -0.067999 1.406911 -0.449056 3 6 0 -1.059843 2.011563 0.168333 4 6 0 -1.052115 -2.015352 0.200233 5 6 0 -0.088028 -1.396021 -0.445516 6 6 0 1.132145 -0.792212 0.208106 7 1 0 2.031724 1.158694 -0.194771 8 1 0 -0.078697 1.329318 -1.522137 9 1 0 -0.150786 -1.289355 -1.514233 10 1 0 1.211713 -1.164990 1.221995 11 1 0 2.017916 -1.121692 -0.324263 12 1 0 1.113876 1.102656 1.287803 13 1 0 -1.888061 2.434367 -0.367728 14 1 0 -1.088071 2.104044 1.238537 15 1 0 -1.032096 -2.138432 1.267645 16 1 0 -1.905302 -2.420636 -0.309582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510067 0.000000 3 C 2.499145 1.315496 0.000000 4 C 3.542641 3.619661 4.027049 0.000000 5 C 2.587805 2.803005 3.596229 1.315305 0.000000 6 C 1.578522 2.590049 3.559151 2.503423 1.510176 7 H 1.084817 2.129580 3.227541 4.443046 3.329082 8 H 2.207192 1.075935 2.070216 3.885990 2.930302 9 H 3.005180 2.900225 3.814902 2.068541 1.075859 10 H 2.180510 3.323364 4.044831 2.625267 2.126804 11 H 2.186981 3.280312 4.419563 3.240188 2.127195 12 H 1.083127 2.122752 2.608520 3.949215 3.269916 13 H 3.482671 2.091628 1.073345 4.563046 4.232971 14 H 2.751489 2.091534 1.074564 4.248387 4.010807 15 H 3.767907 4.055367 4.293218 1.074671 2.092214 16 H 4.441382 4.247970 4.537355 1.073357 2.090646 6 7 8 9 10 6 C 0.000000 7 H 2.185769 0.000000 8 H 2.993454 2.498978 0.000000 9 H 2.204431 3.535148 2.619677 0.000000 10 H 1.083173 2.842384 3.926447 3.059218 0.000000 11 H 1.084695 2.284101 3.440659 2.479397 1.744348 12 H 2.180964 1.744594 3.060942 3.895188 2.270709 13 H 4.456910 4.125770 2.414041 4.265994 5.009111 14 H 3.792024 3.561064 3.039796 4.468938 3.996981 15 H 2.760230 4.732514 4.551609 3.039159 2.446293 16 H 3.485090 5.322119 4.343838 2.410250 3.692988 11 12 13 14 15 11 H 0.000000 12 H 2.892018 0.000000 13 H 5.282434 3.677752 0.000000 14 H 4.742876 2.419457 1.824606 0.000000 15 H 3.587548 3.887191 4.931290 4.242946 0.000000 16 H 4.132688 4.907205 4.855382 4.851523 1.824767 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): 5.2613475 2.4404016 1.8931144 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 220.1416781460 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) = -231.682627778 A.U. after 9 cycles Convg = 0.8520D-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 2.11D+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= 4.22D-01 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 9.27D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-07 5.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-10 3.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-15 1.13D-08. Inverted reduced A of dimension 313 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 -0.000337759 -0.000076003 0.000448417 2 6 0.000023626 0.000214489 0.000021299 3 6 0.000296107 0.000907520 -0.000353842 4 6 0.000457057 -0.000974402 0.000177823 5 6 -0.000382009 -0.000019106 0.000079261 6 6 -0.000063887 -0.000039841 -0.000336205 7 1 -0.000027565 0.000010911 0.000113421 8 1 0.000016848 -0.000005965 0.000007266 9 1 -0.000098043 0.000062410 0.000067324 10 1 0.000052456 -0.000034577 -0.000072651 11 1 -0.000047948 0.000042396 -0.000078332 12 1 -0.000090942 -0.000056532 0.000026356 13 1 0.000058046 0.000098424 -0.000047795 14 1 0.000015574 0.000103749 -0.000037021 15 1 0.000105666 -0.000151177 -0.000050524 16 1 0.000022773 -0.000082295 0.000035203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974402 RMS 0.000250095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 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: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14538 NET REACTION COORDINATE UP TO THIS POINT = 9.47643 # OF POINTS ALONG THE PATH = 66 # 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 1.112512 0.784641 0.257116 2 6 0 -0.067212 1.409097 -0.449041 3 6 0 -1.057113 2.020862 0.164535 4 6 0 -1.047865 -2.025619 0.202463 5 6 0 -0.091635 -1.395756 -0.444778 6 6 0 1.131454 -0.792600 0.204028 7 1 0 2.030852 1.161552 -0.180574 8 1 0 -0.075498 1.329129 -1.521970 9 1 0 -0.162995 -1.280258 -1.512012 10 1 0 1.219497 -1.171008 1.215155 11 1 0 2.013994 -1.117080 -0.336814 12 1 0 1.101609 1.095833 1.294537 13 1 0 -1.881714 2.447047 -0.374420 14 1 0 -1.087144 2.116236 1.234426 15 1 0 -1.019388 -2.158382 1.268525 16 1 0 -1.902736 -2.430514 -0.304844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510083 0.000000 3 C 2.498817 1.315536 0.000000 4 C 3.545106 3.630897 4.046670 0.000000 5 C 2.587809 2.804963 3.602318 1.315304 0.000000 6 C 1.578248 2.590515 3.564682 2.503951 1.510196 7 H 1.084888 2.129607 3.223824 4.447839 3.333853 8 H 2.207483 1.075937 2.070353 3.895318 2.930120 9 H 3.003421 2.893392 3.808891 2.068329 1.075835 10 H 2.180332 3.328981 4.058916 2.626183 2.127195 11 H 2.186771 3.274994 4.419246 3.239019 2.126732 12 H 1.083145 2.122343 2.606274 3.944151 3.264515 13 H 3.482502 2.091728 1.073346 4.586158 4.239867 14 H 2.750776 2.091499 1.074554 4.268659 4.018065 15 H 3.772178 4.072294 4.322766 1.074674 2.092302 16 H 4.443505 4.258234 4.555233 1.073361 2.090548 6 7 8 9 10 6 C 0.000000 7 H 2.185302 0.000000 8 H 2.989571 2.502825 0.000000 9 H 2.204133 3.542334 2.610873 0.000000 10 H 1.083200 2.836757 3.926774 3.059520 0.000000 11 H 1.084746 2.284045 3.428485 2.479314 1.744345 12 H 2.180890 1.744639 3.061490 3.888669 2.271292 13 H 4.461961 4.122893 2.414338 4.259215 5.023404 14 H 3.800687 3.554651 3.039850 4.464655 4.015836 15 H 2.761274 4.735590 4.565142 3.039062 2.447522 16 H 3.485401 5.328367 4.353747 2.409780 3.693927 11 12 13 14 15 11 H 0.000000 12 H 2.896677 0.000000 13 H 5.280242 3.675787 0.000000 14 H 4.747651 2.415673 1.824600 0.000000 15 H 3.586478 3.884484 4.965164 4.275291 0.000000 16 H 4.131211 4.900942 4.878103 4.869032 1.824788 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): 5.2828280 2.4263346 1.8870683 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 220.0515582409 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) = -231.682716526 A.U. after 9 cycles Convg = 0.8390D-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= 1.75D+01 2.10D+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= 4.19D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 5.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-10 3.31D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-15 1.11D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.63 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 -0.000353876 -0.000092513 0.000528432 2 6 0.000083112 0.000235687 0.000014810 3 6 0.000259971 0.000839196 -0.000400769 4 6 0.000451608 -0.000921846 0.000237048 5 6 -0.000406464 0.000002659 0.000085079 6 6 -0.000022770 -0.000048096 -0.000421559 7 1 -0.000034250 0.000010358 0.000138298 8 1 0.000032883 0.000004457 0.000005252 9 1 -0.000105911 0.000064380 0.000072951 10 1 0.000067055 -0.000038778 -0.000094915 11 1 -0.000058886 0.000053618 -0.000092775 12 1 -0.000105637 -0.000070940 0.000024352 13 1 0.000061368 0.000094233 -0.000053883 14 1 0.000002050 0.000088553 -0.000038546 15 1 0.000110506 -0.000146515 -0.000049744 16 1 0.000019240 -0.000074452 0.000045970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921846 RMS 0.000251210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 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: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14535 NET REACTION COORDINATE UP TO THIS POINT = 9.62177 # OF POINTS ALONG THE PATH = 67 # 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 1.108567 0.783485 0.262748 2 6 0 -0.065896 1.411467 -0.449066 3 6 0 -1.054776 2.029104 0.160352 4 6 0 -1.043769 -2.034983 0.205209 5 6 0 -0.095424 -1.395285 -0.443966 6 6 0 1.131132 -0.793025 0.199153 7 1 0 2.030218 1.164768 -0.164245 8 1 0 -0.070547 1.330348 -1.521939 9 1 0 -0.175931 -1.271151 -1.509554 10 1 0 1.228986 -1.177838 1.206989 11 1 0 2.009822 -1.111665 -0.351441 12 1 0 1.087892 1.087806 1.302078 13 1 0 -1.875359 2.458906 -0.381855 14 1 0 -1.087805 2.126037 1.230008 15 1 0 -1.006371 -2.177174 1.269781 16 1 0 -1.900784 -2.439126 -0.299082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510101 0.000000 3 C 2.498420 1.315579 0.000000 4 C 3.546776 3.641749 4.064349 0.000000 5 C 2.587677 2.806912 3.607214 1.315296 0.000000 6 C 1.577953 2.590917 3.569889 2.504534 1.510218 7 H 1.084961 2.129713 3.220190 4.452449 3.339231 8 H 2.207822 1.075946 2.070524 3.905849 2.931163 9 H 3.002085 2.886726 3.801663 2.068090 1.075810 10 H 2.180110 3.335227 4.073757 2.627485 2.127674 11 H 2.186568 3.268689 4.417931 3.238332 2.126279 12 H 1.083165 2.121907 2.603959 3.936866 3.258013 13 H 3.482292 2.091842 1.073347 4.607735 4.245799 14 H 2.749925 2.091458 1.074547 4.285585 4.023272 15 H 3.775259 4.088677 4.350397 1.074677 2.092392 16 H 4.444892 4.268065 4.570765 1.073367 2.090436 6 7 8 9 10 6 C 0.000000 7 H 2.184803 0.000000 8 H 2.985783 2.506783 0.000000 9 H 2.203791 3.551148 2.603662 0.000000 10 H 1.083232 2.830205 3.927701 3.059756 0.000000 11 H 1.084796 2.284207 3.414883 2.478745 1.744359 12 H 2.180789 1.744707 3.062006 3.881649 2.272025 13 H 4.466722 4.120155 2.414701 4.251245 5.038580 14 H 3.808840 3.548245 3.039926 4.458431 4.035300 15 H 2.762432 4.737708 4.579540 3.038949 2.449375 16 H 3.485743 5.334699 4.365099 2.409258 3.695208 11 12 13 14 15 11 H 0.000000 12 H 2.902026 0.000000 13 H 5.276791 3.673745 0.000000 14 H 4.751735 2.411799 1.824594 0.000000 15 H 3.586236 3.879056 4.997627 4.304165 0.000000 16 H 4.130101 4.892357 4.898798 4.882599 1.824809 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): 5.3027352 2.4137172 1.8816740 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 219.9719319986 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) = -231.682808902 A.U. after 9 cycles Convg = 0.8184D-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= 1.74D+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= 4.15D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 9.18D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 5.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-10 3.24D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-15 1.09D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.67 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 -0.000376638 -0.000113621 0.000620710 2 6 0.000148590 0.000260964 0.000007947 3 6 0.000225654 0.000777985 -0.000455073 4 6 0.000450452 -0.000880265 0.000303777 5 6 -0.000435706 0.000028280 0.000092160 6 6 0.000019802 -0.000055609 -0.000519208 7 1 -0.000042192 0.000009359 0.000166729 8 1 0.000050580 0.000015708 0.000005230 9 1 -0.000115437 0.000068039 0.000078009 10 1 0.000083170 -0.000043415 -0.000120192 11 1 -0.000071626 0.000066653 -0.000109039 12 1 -0.000122716 -0.000087545 0.000021927 13 1 0.000065429 0.000091280 -0.000060970 14 1 -0.000012303 0.000073444 -0.000042857 15 1 0.000116886 -0.000144263 -0.000047375 16 1 0.000016056 -0.000066995 0.000058224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880265 RMS 0.000259360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 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: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14531 NET REACTION COORDINATE UP TO THIS POINT = 9.76709 # OF POINTS ALONG THE PATH = 68 # 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 1.104555 0.782152 0.268889 2 6 0 -0.064084 1.413973 -0.449123 3 6 0 -1.052840 2.036235 0.155871 4 6 0 -1.039872 -2.043368 0.208405 5 6 0 -0.099321 -1.394619 -0.443097 6 6 0 1.131149 -0.793455 0.193592 7 1 0 2.029773 1.168205 -0.146118 8 1 0 -0.063977 1.332864 -1.522023 9 1 0 -0.189352 -1.262145 -1.506889 10 1 0 1.239916 -1.185285 1.197634 11 1 0 2.005429 -1.105508 -0.367781 12 1 0 1.072991 1.078715 1.310208 13 1 0 -1.869074 2.469825 -0.389874 14 1 0 -1.089974 2.133460 1.225362 15 1 0 -0.993248 -2.194626 1.271363 16 1 0 -1.899431 -2.446430 -0.292423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510118 0.000000 3 C 2.497970 1.315624 0.000000 4 C 3.547646 3.652083 4.079962 0.000000 5 C 2.587387 2.808819 3.610916 1.315282 0.000000 6 C 1.577630 2.591217 3.574686 2.505161 1.510240 7 H 1.085032 2.129895 3.216703 4.456748 3.345041 8 H 2.208194 1.075961 2.070727 3.917358 2.933341 9 H 3.001122 2.880306 3.793374 2.067831 1.075783 10 H 2.179839 3.341911 4.089033 2.629128 2.128232 11 H 2.186363 3.261485 4.415628 3.238121 2.125847 12 H 1.083186 2.121458 2.601633 3.927539 3.250503 13 H 3.482051 2.091966 1.073348 4.627573 4.250739 14 H 2.748969 2.091413 1.074543 4.299140 4.026473 15 H 3.777161 4.104315 4.375849 1.074678 2.092484 16 H 4.445531 4.277354 4.583881 1.073373 2.090312 6 7 8 9 10 6 C 0.000000 7 H 2.184271 0.000000 8 H 2.982095 2.510780 0.000000 9 H 2.203412 3.561294 2.598079 0.000000 10 H 1.083264 2.822845 3.929089 3.059928 0.000000 11 H 1.084841 2.284623 3.400055 2.477733 1.744390 12 H 2.180651 1.744799 3.062486 3.874167 2.272935 13 H 4.471104 4.117600 2.415122 4.242262 5.054288 14 H 3.816382 3.541961 3.040024 4.450443 4.055025 15 H 2.763681 4.738833 4.594533 3.038824 2.451781 16 H 3.486108 5.340939 4.377655 2.408698 3.696790 11 12 13 14 15 11 H 0.000000 12 H 2.907907 0.000000 13 H 5.272122 3.671677 0.000000 14 H 4.755054 2.407925 1.824589 0.000000 15 H 3.586786 3.871126 5.028308 4.329411 0.000000 16 H 4.129367 4.881635 4.917315 4.892268 1.824828 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): 5.3208611 2.4026257 1.8769846 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 219.9037902082 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) = -231.682907639 A.U. after 9 cycles Convg = 0.8137D-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= 1.74D+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= 4.12D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 9.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 5.72D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-10 3.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 1.06D-08. Inverted reduced A of dimension 313 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 -0.000406684 -0.000139666 0.000721680 2 6 0.000217922 0.000290628 0.000001754 3 6 0.000194836 0.000723923 -0.000515521 4 6 0.000454365 -0.000849258 0.000375734 5 6 -0.000469221 0.000056136 0.000100899 6 6 0.000061063 -0.000061234 -0.000627006 7 1 -0.000050135 0.000008346 0.000197231 8 1 0.000069403 0.000027773 0.000007111 9 1 -0.000126422 0.000073059 0.000082103 10 1 0.000100352 -0.000048742 -0.000146445 11 1 -0.000084757 0.000080690 -0.000127256 12 1 -0.000141604 -0.000105478 0.000020394 13 1 0.000069993 0.000089673 -0.000069038 14 1 -0.000027048 0.000058481 -0.000049803 15 1 0.000124710 -0.000144195 -0.000043310 16 1 0.000013229 -0.000060134 0.000071472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849258 RMS 0.000274259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 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: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14534 NET REACTION COORDINATE UP TO THIS POINT = 9.91243 # OF POINTS ALONG THE PATH = 69 # 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 1.100517 0.780655 0.275398 2 6 0 -0.061846 1.416570 -0.449197 3 6 0 -1.051271 2.042325 0.151183 4 6 0 -1.036180 -2.050815 0.211957 5 6 0 -0.103260 -1.393790 -0.442183 6 6 0 1.131443 -0.793861 0.187488 7 1 0 2.029443 1.171718 -0.126607 8 1 0 -0.056034 1.336486 -1.522179 9 1 0 -0.203034 -1.253320 -1.504049 10 1 0 1.251945 -1.193128 1.187286 11 1 0 2.000839 -1.098709 -0.385389 12 1 0 1.057210 1.068747 1.318691 13 1 0 -1.862898 2.479818 -0.398304 14 1 0 -1.093452 2.138732 1.220558 15 1 0 -0.980172 -2.210728 1.273194 16 1 0 -1.898600 -2.452524 -0.285038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510137 0.000000 3 C 2.497485 1.315670 0.000000 4 C 3.547776 3.661859 4.093619 0.000000 5 C 2.586930 2.810674 3.613543 1.315265 0.000000 6 C 1.577271 2.591392 3.579038 2.505818 1.510262 7 H 1.085100 2.130142 3.213397 4.460649 3.351096 8 H 2.208584 1.075982 2.070953 3.929595 2.936500 9 H 3.000455 2.874189 3.784254 2.067561 1.075754 10 H 2.179516 3.348828 4.104445 2.631048 2.128853 11 H 2.186145 3.253517 4.412413 3.238335 2.125448 12 H 1.083205 2.121013 2.599350 3.916479 3.242137 13 H 3.481789 2.092098 1.073347 4.645698 4.254772 14 H 2.747945 2.091366 1.074540 4.309624 4.027890 15 H 3.777993 4.119132 4.399139 1.074678 2.092577 16 H 4.445473 4.286083 4.594771 1.073379 2.090181 6 7 8 9 10 6 C 0.000000 7 H 2.183704 0.000000 8 H 2.978497 2.514754 0.000000 9 H 2.203005 3.572410 2.594038 0.000000 10 H 1.083296 2.814838 3.930771 3.060045 0.000000 11 H 1.084883 2.285307 3.384257 2.476361 1.744438 12 H 2.180468 1.744914 3.062930 3.866274 2.274042 13 H 4.475065 4.115247 2.415586 4.232509 5.070194 14 H 3.823284 3.535879 3.040138 4.440985 4.074713 15 H 2.764993 4.739005 4.609866 3.038693 2.454636 16 H 3.486489 5.346939 4.391146 2.408115 3.698615 11 12 13 14 15 11 H 0.000000 12 H 2.914137 0.000000 13 H 5.266354 3.669635 0.000000 14 H 4.757598 2.404131 1.824582 0.000000 15 H 3.588024 3.861082 5.057107 4.351253 0.000000 16 H 4.128984 4.869097 4.933771 4.898440 1.824846 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): 5.3372563 2.3929674 1.8729736 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 219.8468443538 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) = -231.683015104 A.U. after 9 cycles Convg = 0.8226D-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 2.08D+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= 4.10D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 9.07D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 5.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-10 3.11D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 1.02D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.73 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 -0.000443810 -0.000170558 0.000827349 2 6 0.000289294 0.000324326 -0.000002822 3 6 0.000168334 0.000676599 -0.000580506 4 6 0.000463857 -0.000827387 0.000450544 5 6 -0.000506286 0.000084478 0.000111413 6 6 0.000098732 -0.000064032 -0.000741999 7 1 -0.000057192 0.000007566 0.000228424 8 1 0.000088851 0.000040469 0.000010263 9 1 -0.000138562 0.000078961 0.000085455 10 1 0.000118078 -0.000054798 -0.000172086 11 1 -0.000097221 0.000095054 -0.000147225 12 1 -0.000161645 -0.000123949 0.000020581 13 1 0.000074927 0.000089322 -0.000077948 14 1 -0.000041853 0.000043804 -0.000058562 15 1 0.000133802 -0.000145829 -0.000038119 16 1 0.000010694 -0.000054026 0.000085237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827387 RMS 0.000294738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 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: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14539 NET REACTION COORDINATE UP TO THIS POINT = 10.05782 # OF POINTS ALONG THE PATH = 70 # 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 1.096473 0.779007 0.282146 2 6 0 -0.059256 1.419231 -0.449272 3 6 0 -1.050010 2.047512 0.146361 4 6 0 -1.032676 -2.057434 0.215778 5 6 0 -0.107195 -1.392837 -0.441235 6 6 0 1.131942 -0.794218 0.180979 7 1 0 2.029154 1.175183 -0.106096 8 1 0 -0.046982 1.341009 -1.522362 9 1 0 -0.216812 -1.244722 -1.501062 10 1 0 1.264744 -1.201174 1.176142 11 1 0 1.996070 -1.091367 -0.403858 12 1 0 1.040819 1.058085 1.327321 13 1 0 -1.856837 2.488979 -0.407000 14 1 0 -1.098003 2.142183 1.215644 15 1 0 -0.967227 -2.225589 1.275199 16 1 0 -1.898187 -2.457588 -0.277093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510155 0.000000 3 C 2.496984 1.315716 0.000000 4 C 3.547263 3.671108 4.105570 0.000000 5 C 2.586311 2.812488 3.615270 1.315245 0.000000 6 C 1.576873 2.591433 3.582952 2.506491 1.510283 7 H 1.085165 2.130443 3.210287 4.464104 3.357236 8 H 2.208978 1.076007 2.071195 3.942352 2.940472 9 H 3.000004 2.868402 3.774523 2.067286 1.075726 10 H 2.179142 3.355811 4.119769 2.633176 2.129521 11 H 2.185904 3.244924 4.408391 3.238910 2.125090 12 H 1.083223 2.120584 2.597152 3.904020 3.233071 13 H 3.481517 2.092234 1.073346 4.662293 4.258041 14 H 2.746888 2.091316 1.074538 4.317498 4.027818 15 H 3.777910 4.133149 4.420466 1.074678 2.092672 16 H 4.444804 4.294303 4.603765 1.073385 2.090046 6 7 8 9 10 6 C 0.000000 7 H 2.183104 0.000000 8 H 2.974967 2.518660 0.000000 9 H 2.202579 3.584164 2.591390 0.000000 10 H 1.083328 2.806338 3.932587 3.060119 0.000000 11 H 1.084919 2.286265 3.367725 2.474717 1.744504 12 H 2.180236 1.745051 3.063340 3.858018 2.275357 13 H 4.478605 4.113092 2.416080 4.222224 5.086043 14 H 3.829574 3.530043 3.040264 4.430363 4.094163 15 H 2.766342 4.738304 4.625345 3.038560 2.457830 16 H 3.486877 5.352595 4.405337 2.407522 3.700622 11 12 13 14 15 11 H 0.000000 12 H 2.920553 0.000000 13 H 5.259637 3.667661 0.000000 14 H 4.759404 2.400480 1.824574 0.000000 15 H 3.589822 3.849348 5.084128 4.370135 0.000000 16 H 4.128907 4.855086 4.948446 4.901679 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3521375 2.3845526 1.8695658 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 219.8000021444 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) = -231.683133037 A.U. after 9 cycles Convg = 0.8335D-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 2.08D+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= 4.08D-01 1.13D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-05 9.02D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 5.64D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-10 3.09D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-15 9.90D-09. Inverted reduced A of dimension 313 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 -0.000487043 -0.000205860 0.000934203 2 6 0.000361549 0.000361258 -0.000005178 3 6 0.000146125 0.000635461 -0.000648307 4 6 0.000478820 -0.000812988 0.000526268 5 6 -0.000545804 0.000111986 0.000123465 6 6 0.000131440 -0.000063460 -0.000861080 7 1 -0.000063112 0.000006975 0.000259356 8 1 0.000108559 0.000053540 0.000014023 9 1 -0.000151479 0.000085292 0.000088481 10 1 0.000135824 -0.000061355 -0.000196379 11 1 -0.000108618 0.000109381 -0.000168392 12 1 -0.000182242 -0.000142444 0.000022533 13 1 0.000080183 0.000090027 -0.000087454 14 1 -0.000056513 0.000029577 -0.000068212 15 1 0.000143904 -0.000148647 -0.000032498 16 1 0.000008409 -0.000048743 0.000099174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934203 RMS 0.000319270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 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: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14545 NET REACTION COORDINATE UP TO THIS POINT = 10.20327 # OF POINTS ALONG THE PATH = 71 # 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 1.092430 0.777222 0.289040 2 6 0 -0.056385 1.421935 -0.449332 3 6 0 -1.048994 2.051953 0.141459 4 6 0 -1.029325 -2.063363 0.219793 5 6 0 -0.111099 -1.391795 -0.440264 6 6 0 1.132579 -0.794509 0.174176 7 1 0 2.028842 1.178505 -0.084887 8 1 0 -0.037052 1.346253 -1.522528 9 1 0 -0.230584 -1.236363 -1.497945 10 1 0 1.278044 -1.209279 1.164363 11 1 0 1.991129 -1.083566 -0.422866 12 1 0 1.024024 1.046877 1.335947 13 1 0 -1.850872 2.497442 -0.415855 14 1 0 -1.103408 2.144146 1.210649 15 1 0 -0.954440 -2.239373 1.277312 16 1 0 -1.898091 -2.461818 -0.268721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510173 0.000000 3 C 2.496481 1.315762 0.000000 4 C 3.546204 3.679897 4.116108 0.000000 5 C 2.585537 2.814277 3.616276 1.315225 0.000000 6 C 1.576434 2.591336 3.586458 2.507169 1.510305 7 H 1.085227 2.130786 3.207370 4.467094 3.363345 8 H 2.209367 1.076035 2.071447 3.955474 2.945113 9 H 2.999700 2.862950 3.764367 2.067013 1.075698 10 H 2.178722 3.362737 4.134861 2.635455 2.130225 11 H 2.185635 3.235823 4.403668 3.239777 2.124775 12 H 1.083240 2.120182 2.595069 3.890454 3.223438 13 H 3.481244 2.092372 1.073344 4.677599 4.260701 14 H 2.745825 2.091264 1.074537 4.323241 4.026546 15 H 3.777063 4.146442 4.440111 1.074679 2.092769 16 H 4.443612 4.302098 4.611219 1.073391 2.089908 6 7 8 9 10 6 C 0.000000 7 H 2.182473 0.000000 8 H 2.971482 2.522473 0.000000 9 H 2.202144 3.596294 2.589974 0.000000 10 H 1.083358 2.797470 3.934414 3.060160 0.000000 11 H 1.084952 2.287492 3.350641 2.472883 1.744589 12 H 2.179954 1.745209 3.063721 3.849437 2.276886 13 H 4.481748 4.111122 2.416590 4.211597 5.101665 14 H 3.835311 3.524467 3.040396 4.418840 4.113261 15 H 2.767705 4.736819 4.640843 3.038429 2.461267 16 H 3.487268 5.357850 4.420057 2.406931 3.702758 11 12 13 14 15 11 H 0.000000 12 H 2.927030 0.000000 13 H 5.252108 3.665785 0.000000 14 H 4.760531 2.397012 1.824565 0.000000 15 H 3.592057 3.836300 5.109582 4.386556 0.000000 16 H 4.129088 4.839902 4.961667 4.902546 1.824877 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): 5.3657839 2.3771652 1.8666703 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 219.7618808038 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) = -231.683262545 A.U. after 9 cycles Convg = 0.8431D-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= 1.72D+01 2.07D+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= 4.06D-01 1.13D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 8.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 3.06D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 9.67D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.77 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 -0.000535006 -0.000244931 0.001039515 2 6 0.000433965 0.000400534 -0.000005008 3 6 0.000127795 0.000599902 -0.000717348 4 6 0.000498711 -0.000804584 0.000601467 5 6 -0.000586561 0.000137833 0.000136627 6 6 0.000158581 -0.000059341 -0.000981445 7 1 -0.000068104 0.000006336 0.000289466 8 1 0.000128269 0.000066756 0.000017997 9 1 -0.000164789 0.000091704 0.000091539 10 1 0.000153124 -0.000068049 -0.000219227 11 1 -0.000119030 0.000123549 -0.000190030 12 1 -0.000202901 -0.000160700 0.000025756 13 1 0.000085744 0.000091560 -0.000097270 14 1 -0.000070911 0.000015922 -0.000078122 15 1 0.000154731 -0.000152208 -0.000026988 16 1 0.000006383 -0.000044283 0.000113071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039515 RMS 0.000346411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 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: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 10.34875 # OF POINTS ALONG THE PATH = 72 # 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 1.088388 0.775310 0.296011 2 6 0 -0.053285 1.424676 -0.449365 3 6 0 -1.048169 2.055791 0.136508 4 6 0 -1.026092 -2.068729 0.223950 5 6 0 -0.114958 -1.390693 -0.439274 6 6 0 1.133299 -0.794725 0.167161 7 1 0 2.028457 1.181622 -0.063197 8 1 0 -0.026425 1.352076 -1.522643 9 1 0 -0.244294 -1.228237 -1.494711 10 1 0 1.291646 -1.217343 1.152072 11 1 0 1.986017 -1.075371 -0.442182 12 1 0 1.006966 1.035235 1.344464 13 1 0 -1.844978 2.505338 -0.424800 14 1 0 -1.109489 2.144912 1.205583 15 1 0 -0.941807 -2.252251 1.279485 16 1 0 -1.898224 -2.465391 -0.260017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510192 0.000000 3 C 2.495986 1.315806 0.000000 4 C 3.544683 3.688304 4.125506 0.000000 5 C 2.584619 2.816062 3.616719 1.315205 0.000000 6 C 1.575953 2.591105 3.589593 2.507844 1.510326 7 H 1.085287 2.131162 3.204634 4.469620 3.369342 8 H 2.209744 1.076065 2.071703 3.968858 2.950307 9 H 2.999488 2.857827 3.753922 2.066745 1.075671 10 H 2.178261 3.369525 4.149639 2.637836 2.130954 11 H 2.185334 3.226304 4.398334 3.240879 2.124508 12 H 1.083256 2.119816 2.593120 3.876012 3.213341 13 H 3.480977 2.092510 1.073342 4.691859 4.262891 14 H 2.744776 2.091210 1.074535 4.327277 4.024319 15 H 3.775584 4.159108 4.458355 1.074680 2.092867 16 H 4.441977 4.309556 4.617458 1.073396 2.089772 6 7 8 9 10 6 C 0.000000 7 H 2.181815 0.000000 8 H 2.968021 2.526178 0.000000 9 H 2.201706 3.608607 2.589645 0.000000 10 H 1.083388 2.788333 3.936155 3.060178 0.000000 11 H 1.084984 2.288984 3.333139 2.470925 1.744692 12 H 2.179622 1.745389 3.064080 3.840556 2.278632 13 H 4.484525 4.109316 2.417107 4.200772 5.116960 14 H 3.840557 3.519153 3.040531 4.406618 4.131957 15 H 2.769063 4.734632 4.656288 3.038304 2.464869 16 H 3.487655 5.362673 4.435190 2.406347 3.704981 11 12 13 14 15 11 H 0.000000 12 H 2.933479 0.000000 13 H 5.243882 3.664025 0.000000 14 H 4.761041 2.393753 1.824554 0.000000 15 H 3.594626 3.822237 5.133708 4.400979 0.000000 16 H 4.129488 4.823782 4.973745 4.901528 1.824891 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): 5.3784704 2.3706044 1.8642002 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 219.7311368362 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) = -231.683404218 A.U. after 9 cycles Convg = 0.8525D-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= 1.72D+01 2.07D+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= 4.05D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 8.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.04D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-15 9.56D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.79 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 -0.000586279 -0.000287060 0.001141250 2 6 0.000505992 0.000441371 -0.000002178 3 6 0.000112869 0.000569326 -0.000786309 4 6 0.000522817 -0.000800988 0.000675088 5 6 -0.000627451 0.000161547 0.000150433 6 6 0.000179980 -0.000051750 -0.001100759 7 1 -0.000072518 0.000005385 0.000318410 8 1 0.000147790 0.000079939 0.000022053 9 1 -0.000178159 0.000097954 0.000094831 10 1 0.000169591 -0.000074520 -0.000240777 11 1 -0.000128708 0.000137528 -0.000211436 12 1 -0.000223220 -0.000178569 0.000029609 13 1 0.000091588 0.000093718 -0.000107131 14 1 -0.000084961 0.000002906 -0.000087968 15 1 0.000166013 -0.000156182 -0.000021912 16 1 0.000004655 -0.000040604 0.000126798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141250 RMS 0.000374972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 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: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14547 NET REACTION COORDINATE UP TO THIS POINT = 10.49422 # OF POINTS ALONG THE PATH = 73 # 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 1.084343 0.773282 0.303013 2 6 0 -0.050000 1.427448 -0.449361 3 6 0 -1.047488 2.059146 0.131529 4 6 0 -1.022945 -2.073644 0.228210 5 6 0 -0.118767 -1.389553 -0.438269 6 6 0 1.134058 -0.794857 0.159993 7 1 0 2.027960 1.184488 -0.041187 8 1 0 -0.015238 1.358369 -1.522676 9 1 0 -0.257913 -1.220334 -1.491367 10 1 0 1.305399 -1.225295 1.139360 11 1 0 1.980735 -1.066832 -0.461636 12 1 0 0.989749 1.023243 1.352799 13 1 0 -1.839126 2.512781 -0.433788 14 1 0 -1.116107 2.144716 1.200449 15 1 0 -0.929308 -2.264370 1.281678 16 1 0 -1.898514 -2.468456 -0.251051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510210 0.000000 3 C 2.495507 1.315849 0.000000 4 C 3.542773 3.696400 4.133994 0.000000 5 C 2.583568 2.817862 3.616728 1.315186 0.000000 6 C 1.575432 2.590743 3.592393 2.508508 1.510348 7 H 1.085347 2.131561 3.202068 4.471691 3.375174 8 H 2.210101 1.076097 2.071962 3.982435 2.955966 9 H 2.999326 2.853026 3.743289 2.066484 1.075645 10 H 2.177763 3.376120 4.164055 2.640280 2.131700 11 H 2.185000 3.216438 4.392462 3.242168 2.124289 12 H 1.083273 2.119491 2.591318 3.860873 3.202861 13 H 3.480719 2.092645 1.073341 4.705283 4.264724 14 H 2.743757 2.091155 1.074532 4.329952 4.021336 15 H 3.773580 4.171235 4.475445 1.074681 2.092965 16 H 4.439965 4.316758 4.622748 1.073401 2.089637 6 7 8 9 10 6 C 0.000000 7 H 2.181133 0.000000 8 H 2.964564 2.529764 0.000000 9 H 2.201274 3.620968 2.590286 0.000000 10 H 1.083418 2.779000 3.937746 3.060179 0.000000 11 H 1.085014 2.290731 3.315316 2.468898 1.744815 12 H 2.179243 1.745589 3.064419 3.831394 2.280595 13 H 4.486967 4.107658 2.417625 4.189852 5.131866 14 H 3.845372 3.514094 3.040668 4.393852 4.150228 15 H 2.770402 4.731810 4.671635 3.038184 2.468572 16 H 3.488035 5.367052 4.450658 2.405777 3.707257 11 12 13 14 15 11 H 0.000000 12 H 2.939837 0.000000 13 H 5.235050 3.662397 0.000000 14 H 4.760987 2.390720 1.824544 0.000000 15 H 3.597443 3.807392 5.156721 4.413789 0.000000 16 H 4.130070 4.806908 4.984942 4.899017 1.824904 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): 5.3904351 2.3647021 1.8620809 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 219.7066153252 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) = -231.683558194 A.U. after 9 cycles Convg = 0.8633D-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= 1.72D+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= 4.03D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 8.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 3.01D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-15 9.55D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.81 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 -0.000639601 -0.000331534 0.001237830 2 6 0.000577113 0.000483116 0.000003347 3 6 0.000100939 0.000543182 -0.000854116 4 6 0.000550399 -0.000801282 0.000746301 5 6 -0.000667562 0.000182875 0.000164448 6 6 0.000195603 -0.000040896 -0.001217121 7 1 -0.000076619 0.000003939 0.000345906 8 1 0.000166958 0.000092961 0.000026181 9 1 -0.000191316 0.000103880 0.000098388 10 1 0.000184927 -0.000080507 -0.000261126 11 1 -0.000137839 0.000151264 -0.000232058 12 1 -0.000242870 -0.000195913 0.000033590 13 1 0.000097668 0.000096343 -0.000116826 14 1 -0.000098587 -0.000009437 -0.000097607 15 1 0.000177521 -0.000160332 -0.000017387 16 1 0.000003266 -0.000037657 0.000140250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237830 RMS 0.000404021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 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: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 10.63971 # OF POINTS ALONG THE PATH = 74 # 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 1.080288 0.771142 0.310017 2 6 0 -0.046558 1.430253 -0.449311 3 6 0 -1.046916 2.062118 0.126534 4 6 0 -1.019854 -2.078200 0.232547 5 6 0 -0.122526 -1.388392 -0.437254 6 6 0 1.134825 -0.794904 0.152712 7 1 0 2.027325 1.187075 -0.018961 8 1 0 -0.003588 1.365056 -1.522606 9 1 0 -0.271438 -1.212636 -1.487917 10 1 0 1.319202 -1.233093 1.126291 11 1 0 1.975281 -1.057986 -0.481119 12 1 0 0.972435 1.010958 1.360908 13 1 0 -1.833289 2.519870 -0.442796 14 1 0 -1.123161 2.143744 1.195242 15 1 0 -0.916910 -2.275865 1.283868 16 1 0 -1.898907 -2.471134 -0.241868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510228 0.000000 3 C 2.495051 1.315890 0.000000 4 C 3.540529 3.704250 4.141763 0.000000 5 C 2.582394 2.819694 3.616403 1.315167 0.000000 6 C 1.574871 2.590255 3.594892 2.509155 1.510370 7 H 1.085406 2.131977 3.199660 4.473318 3.380807 8 H 2.210436 1.076131 2.072219 3.996169 2.962028 9 H 2.999184 2.848531 3.732536 2.066234 1.075620 10 H 2.177233 3.382489 4.178091 2.642757 2.132456 11 H 2.184632 3.206271 4.386110 3.243607 2.124120 12 H 1.083289 2.119209 2.589671 3.845166 3.192053 13 H 3.480475 2.092777 1.073339 4.718051 4.266292 14 H 2.742781 2.091100 1.074529 4.331543 4.017747 15 H 3.771132 4.182909 4.491594 1.074684 2.093063 16 H 4.437627 4.323777 4.627308 1.073406 2.089506 6 7 8 9 10 6 C 0.000000 7 H 2.180429 0.000000 8 H 2.961098 2.533226 0.000000 9 H 2.200849 3.633285 2.591803 0.000000 10 H 1.083448 2.769523 3.939138 3.060169 0.000000 11 H 1.085044 2.292727 3.297234 2.466841 1.744956 12 H 2.178817 1.745809 3.064745 3.821961 2.282774 13 H 4.489104 4.106132 2.418138 4.178906 5.146354 14 H 3.849808 3.509282 3.040805 4.380646 4.168083 15 H 2.771710 4.728408 4.686871 3.038072 2.472327 16 H 3.488405 5.370985 4.466417 2.405225 3.709559 11 12 13 14 15 11 H 0.000000 12 H 2.946063 0.000000 13 H 5.225679 3.660908 0.000000 14 H 4.760420 2.387922 1.824533 0.000000 15 H 3.600441 3.791934 5.178821 4.425306 0.000000 16 H 4.130806 4.789411 4.995478 4.895321 1.824916 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): 5.4018824 2.3593189 1.8602502 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 219.6873359671 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) = -231.683724401 A.U. after 9 cycles Convg = 0.8763D-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 2.06D+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= 4.02D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 8.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 5.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 2.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-15 9.44D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.82 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 -0.000693823 -0.000377640 0.001328162 2 6 0.000646870 0.000525275 0.000011549 3 6 0.000091662 0.000520970 -0.000919952 4 6 0.000580834 -0.000804729 0.000814493 5 6 -0.000706261 0.000201668 0.000178304 6 6 0.000205621 -0.000027106 -0.001329030 7 1 -0.000080702 0.000001825 0.000371775 8 1 0.000185643 0.000105730 0.000030473 9 1 -0.000204050 0.000109361 0.000102259 10 1 0.000198887 -0.000085780 -0.000280450 11 1 -0.000146648 0.000164731 -0.000251404 12 1 -0.000261582 -0.000212641 0.000037194 13 1 0.000103946 0.000099296 -0.000126177 14 1 -0.000111727 -0.000021099 -0.000107033 15 1 0.000189068 -0.000164472 -0.000013523 16 1 0.000002261 -0.000035387 0.000153361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329030 RMS 0.000432871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 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: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 10.78523 # OF POINTS ALONG THE PATH = 75 # 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 1.076218 0.768897 0.317002 2 6 0 -0.042983 1.433091 -0.449209 3 6 0 -1.046423 2.064783 0.121527 4 6 0 -1.016794 -2.082470 0.236941 5 6 0 -0.126238 -1.387222 -0.436229 6 6 0 1.135572 -0.794864 0.145347 7 1 0 2.026531 1.189366 0.003403 8 1 0 0.008455 1.372080 -1.522413 9 1 0 -0.284871 -1.205126 -1.484362 10 1 0 1.332976 -1.240710 1.112912 11 1 0 1.969651 -1.048861 -0.500551 12 1 0 0.955071 0.998423 1.368760 13 1 0 -1.827442 2.526685 -0.451806 14 1 0 -1.130574 2.142138 1.189956 15 1 0 -0.904585 -2.286840 1.286033 16 1 0 -1.899358 -2.473521 -0.232497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510246 0.000000 3 C 2.494622 1.315928 0.000000 4 C 3.537994 3.711911 4.148965 0.000000 5 C 2.581105 2.821572 3.615822 1.315150 0.000000 6 C 1.574273 2.589647 3.597118 2.509781 1.510392 7 H 1.085465 2.132404 3.197399 4.474515 3.386221 8 H 2.210745 1.076167 2.072473 4.010036 2.968449 9 H 2.999040 2.844335 3.721713 2.065994 1.075596 10 H 2.176675 3.388612 4.191738 2.645242 2.133216 11 H 2.184229 3.195843 4.379322 3.245165 2.124000 12 H 1.083307 2.118975 2.588183 3.828991 3.180962 13 H 3.480247 2.092904 1.073337 4.730310 4.267669 14 H 2.741856 2.091044 1.074526 4.332263 4.013671 15 H 3.768306 4.194200 4.506975 1.074687 2.093161 16 H 4.435005 4.330671 4.631310 1.073411 2.089379 6 7 8 9 10 6 C 0.000000 7 H 2.179707 0.000000 8 H 2.957611 2.536559 0.000000 9 H 2.200438 3.645493 2.594124 0.000000 10 H 1.083480 2.759945 3.940300 3.060152 0.000000 11 H 1.085074 2.294965 3.278939 2.464787 1.745114 12 H 2.178348 1.746048 3.065058 3.812269 2.285167 13 H 4.490961 4.104722 2.418642 4.167986 5.160411 14 H 3.853909 3.504711 3.040941 4.367078 4.185532 15 H 2.772977 4.724467 4.701990 3.037967 2.476094 16 H 3.488761 5.374476 4.482441 2.404695 3.711863 11 12 13 14 15 11 H 0.000000 12 H 2.952129 0.000000 13 H 5.215823 3.659565 0.000000 14 H 4.759379 2.385366 1.824523 0.000000 15 H 3.603569 3.775993 5.200171 4.435781 0.000000 16 H 4.131675 4.771392 5.005529 4.890676 1.824927 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): 5.4129776 2.3543444 1.8586578 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 219.6725148102 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) = -231.683902519 A.U. after 9 cycles Convg = 0.8919D-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 2.06D+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= 4.01D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 8.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 5.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 2.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 9.32D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.84 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 -0.000748020 -0.000424707 0.001411334 2 6 0.000714802 0.000567428 0.000022362 3 6 0.000084763 0.000502257 -0.000983153 4 6 0.000613535 -0.000810761 0.000879135 5 6 -0.000743061 0.000217860 0.000191693 6 6 0.000210145 -0.000010728 -0.001435274 7 1 -0.000084864 -0.000001004 0.000395810 8 1 0.000203722 0.000118174 0.000034985 9 1 -0.000216203 0.000114324 0.000106369 10 1 0.000211303 -0.000090230 -0.000298727 11 1 -0.000155189 0.000177826 -0.000269168 12 1 -0.000279136 -0.000228611 0.000040181 13 1 0.000110361 0.000102477 -0.000135058 14 1 -0.000124322 -0.000032078 -0.000116243 15 1 0.000200502 -0.000168476 -0.000010302 16 1 0.000001662 -0.000033751 0.000166057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435274 RMS 0.000460988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 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: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 10.93075 # OF POINTS ALONG THE PATH = 76 # 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 1.072127 0.766551 0.323952 2 6 0 -0.039290 1.435966 -0.449048 3 6 0 -1.045990 2.067204 0.116511 4 6 0 -1.013746 -2.086515 0.241380 5 6 0 -0.129907 -1.386053 -0.435198 6 6 0 1.136280 -0.794737 0.137921 7 1 0 2.025565 1.191346 0.025844 8 1 0 0.020837 1.379399 -1.522081 9 1 0 -0.298217 -1.197792 -1.480706 10 1 0 1.346661 -1.248124 1.099263 11 1 0 1.963845 -1.039482 -0.519870 12 1 0 0.937693 0.985678 1.376333 13 1 0 -1.821565 2.533288 -0.460809 14 1 0 -1.138290 2.140010 1.184584 15 1 0 -0.892306 -2.297380 1.288160 16 1 0 -1.899832 -2.475693 -0.222962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510262 0.000000 3 C 2.494223 1.315965 0.000000 4 C 3.535205 3.719426 4.155720 0.000000 5 C 2.579709 2.823507 3.615048 1.315134 0.000000 6 C 1.573641 2.588925 3.599092 2.510380 1.510414 7 H 1.085524 2.132835 3.195277 4.475292 3.391401 8 H 2.211025 1.076204 2.072723 4.024018 2.975192 9 H 2.998879 2.840429 3.710857 2.065767 1.075573 10 H 2.176095 3.394475 4.204994 2.647714 2.133974 11 H 2.183793 3.185185 4.372137 3.246819 2.123930 12 H 1.083325 2.118790 2.586860 3.812428 3.169625 13 H 3.480038 2.093026 1.073336 4.742175 4.268911 14 H 2.740989 2.090989 1.074523 4.332282 4.009197 15 H 3.765152 4.205163 4.521722 1.074690 2.093259 16 H 4.432133 4.337489 4.634889 1.073416 2.089257 6 7 8 9 10 6 C 0.000000 7 H 2.178971 0.000000 8 H 2.954097 2.539757 0.000000 9 H 2.200043 3.657544 2.597195 0.000000 10 H 1.083511 2.750300 3.941209 3.060130 0.000000 11 H 1.085105 2.297435 3.260474 2.462761 1.745290 12 H 2.177838 1.746306 3.065362 3.802326 2.287770 13 H 4.492558 4.103419 2.419133 4.157131 5.174027 14 H 3.857709 3.500375 3.041076 4.353208 4.202585 15 H 2.774193 4.720023 4.716990 3.037870 2.479838 16 H 3.489101 5.377529 4.498713 2.404189 3.714152 11 12 13 14 15 11 H 0.000000 12 H 2.958014 0.000000 13 H 5.205526 3.658373 0.000000 14 H 4.757897 2.383057 1.824513 0.000000 15 H 3.606782 3.759673 5.220897 4.445410 0.000000 16 H 4.132658 4.752934 5.015236 4.885269 1.824937 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): 5.4238532 2.3496916 1.8572635 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 219.6615141625 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) = -231.684092025 A.U. after 9 cycles Convg = 0.9095D-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 2.05D+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= 4.00D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 8.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 5.44D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 2.96D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 9.19D-09. Inverted reduced A of dimension 312 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 -0.000801384 -0.000472072 0.001486623 2 6 0.000780454 0.000609216 0.000035681 3 6 0.000080011 0.000486674 -0.001043168 4 6 0.000647972 -0.000818921 0.000939763 5 6 -0.000777616 0.000231427 0.000204367 6 6 0.000209322 0.000007855 -0.001534836 7 1 -0.000089136 -0.000004544 0.000417818 8 1 0.000221076 0.000130231 0.000039760 9 1 -0.000227649 0.000118714 0.000110633 10 1 0.000222050 -0.000093803 -0.000315887 11 1 -0.000163459 0.000190428 -0.000285134 12 1 -0.000295347 -0.000243677 0.000042416 13 1 0.000116842 0.000105806 -0.000143374 14 1 -0.000136310 -0.000042370 -0.000125236 15 1 0.000211692 -0.000172249 -0.000007690 16 1 0.000001482 -0.000032714 0.000178262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534836 RMS 0.000487957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 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: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 11.07626 # OF POINTS ALONG THE PATH = 77 # 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 1.068013 0.764110 0.330857 2 6 0 -0.035493 1.438878 -0.448823 3 6 0 -1.045597 2.069428 0.111490 4 6 0 -1.010694 -2.090381 0.245853 5 6 0 -0.133536 -1.384894 -0.434162 6 6 0 1.136933 -0.794524 0.130452 7 1 0 2.024416 1.193008 0.048312 8 1 0 0.033517 1.386982 -1.521597 9 1 0 -0.311482 -1.190622 -1.476949 10 1 0 1.360210 -1.255322 1.085375 11 1 0 1.957863 -1.029873 -0.539029 12 1 0 0.920331 0.972752 1.383612 13 1 0 -1.815642 2.539731 -0.469796 14 1 0 -1.146265 2.137447 1.179119 15 1 0 -0.880047 -2.307554 1.290237 16 1 0 -1.900304 -2.477712 -0.213276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510278 0.000000 3 C 2.493857 1.315998 0.000000 4 C 3.532191 3.726831 4.162125 0.000000 5 C 2.578215 2.825512 3.614129 1.315120 0.000000 6 C 1.572976 2.588094 3.600835 2.510949 1.510435 7 H 1.085584 2.133266 3.193287 4.475663 3.396338 8 H 2.211275 1.076243 2.072967 4.038107 2.982233 9 H 2.998690 2.836809 3.699998 2.065554 1.075551 10 H 2.175496 3.400069 4.217857 2.650152 2.134727 11 H 2.183325 3.174325 4.364586 3.248546 2.123908 12 H 1.083344 2.118654 2.585704 3.795542 3.158074 13 H 3.479848 2.093142 1.073335 4.753739 4.270062 14 H 2.740188 2.090935 1.074520 4.331732 4.004395 15 H 3.761711 4.215845 4.535947 1.074695 2.093354 16 H 4.429040 4.344270 4.638155 1.073420 2.089142 6 7 8 9 10 6 C 0.000000 7 H 2.178224 0.000000 8 H 2.950552 2.542817 0.000000 9 H 2.199666 3.669404 2.600972 0.000000 10 H 1.083544 2.740619 3.941851 3.060105 0.000000 11 H 1.085136 2.300129 3.241872 2.460784 1.745482 12 H 2.177290 1.746581 3.065659 3.792144 2.290579 13 H 4.493913 4.102212 2.419608 4.146370 5.187198 14 H 3.861237 3.496271 3.041209 4.339079 4.219252 15 H 2.775350 4.715105 4.731870 3.037782 2.483528 16 H 3.489423 5.380153 4.515221 2.403711 3.716407 11 12 13 14 15 11 H 0.000000 12 H 2.963701 0.000000 13 H 5.194825 3.657334 0.000000 14 H 4.756003 2.380998 1.824505 0.000000 15 H 3.610044 3.743058 5.241108 4.454352 0.000000 16 H 4.133740 4.734104 5.024709 4.879246 1.824946 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): 5.4346177 2.3452906 1.8560341 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 219.6538028774 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) = -231.684292268 A.U. after 9 cycles Convg = 0.9283D-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 2.05D+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= 4.00D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 8.98D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.41D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 2.96D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 9.07D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.86 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 -0.000853178 -0.000519078 0.001553486 2 6 0.000843400 0.000650328 0.000051362 3 6 0.000077199 0.000473892 -0.001099542 4 6 0.000683665 -0.000828832 0.000995982 5 6 -0.000809702 0.000242367 0.000216125 6 6 0.000203361 0.000028232 -0.001626867 7 1 -0.000093530 -0.000008772 0.000437641 8 1 0.000237599 0.000141845 0.000044834 9 1 -0.000238292 0.000122491 0.000114985 10 1 0.000231040 -0.000096470 -0.000331857 11 1 -0.000171447 0.000202418 -0.000299133 12 1 -0.000310061 -0.000257700 0.000043800 13 1 0.000123328 0.000109210 -0.000151041 14 1 -0.000147638 -0.000051972 -0.000134017 15 1 0.000222531 -0.000175714 -0.000005664 16 1 0.000001724 -0.000032245 0.000189906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626867 RMS 0.000513452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 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: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 11.22178 # OF POINTS ALONG THE PATH = 78 # 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 1.063873 0.761578 0.337707 2 6 0 -0.031603 1.441833 -0.448531 3 6 0 -1.045232 2.071495 0.106462 4 6 0 -1.007623 -2.094108 0.250352 5 6 0 -0.137130 -1.383749 -0.433124 6 6 0 1.137516 -0.794226 0.122952 7 1 0 2.023080 1.194347 0.070769 8 1 0 0.046466 1.394806 -1.520948 9 1 0 -0.324674 -1.183606 -1.473091 10 1 0 1.373584 -1.262298 1.071276 11 1 0 1.951706 -1.020053 -0.557993 12 1 0 0.903006 0.959672 1.390588 13 1 0 -1.809659 2.546055 -0.478764 14 1 0 -1.154465 2.134518 1.173552 15 1 0 -0.867788 -2.317416 1.292254 16 1 0 -1.900750 -2.479629 -0.203452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510292 0.000000 3 C 2.493527 1.316030 0.000000 4 C 3.528976 3.734157 4.168257 0.000000 5 C 2.576629 2.827593 3.613102 1.315108 0.000000 6 C 1.572282 2.587159 3.602362 2.511482 1.510457 7 H 1.085644 2.133692 3.191426 4.475639 3.401028 8 H 2.211491 1.076283 2.073205 4.052299 2.989554 9 H 2.998465 2.833468 3.689156 2.065355 1.075529 10 H 2.174884 3.405391 4.230332 2.652541 2.135469 11 H 2.182827 3.163286 4.356696 3.250331 2.123936 12 H 1.083364 2.118568 2.584717 3.778388 3.146336 13 H 3.479679 2.093252 1.073334 4.765080 4.271158 14 H 2.739457 2.090882 1.074516 4.330720 3.999322 15 H 3.758016 4.226285 4.549739 1.074700 2.093448 16 H 4.425750 4.351050 4.641195 1.073424 2.089033 6 7 8 9 10 6 C 0.000000 7 H 2.177469 0.000000 8 H 2.946974 2.545731 0.000000 9 H 2.199311 3.681047 2.605425 0.000000 10 H 1.083576 2.730927 3.942216 3.060079 0.000000 11 H 1.085168 2.303041 3.223160 2.458875 1.745688 12 H 2.176707 1.746871 3.065949 3.781732 2.293590 13 H 4.495039 4.101096 2.420066 4.135726 5.199924 14 H 3.864516 3.492398 3.041339 4.324722 4.235546 15 H 2.776440 4.709737 4.746636 3.037702 2.487138 16 H 3.489725 5.382354 4.531963 2.403263 3.718614 11 12 13 14 15 11 H 0.000000 12 H 2.969183 0.000000 13 H 5.183750 3.656452 0.000000 14 H 4.753721 2.379193 1.824497 0.000000 15 H 3.613325 3.726217 5.260891 4.462734 0.000000 16 H 4.134910 4.714955 5.034043 4.872723 1.824955 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): 5.4453610 2.3410841 1.8549420 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 219.6489321779 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) = -231.684502502 A.U. after 9 cycles Convg = 0.9476D-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 2.05D+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 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-03 1.56D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.00D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 2.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 8.94D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.87 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 -0.000902745 -0.000565084 0.001611523 2 6 0.000903243 0.000690494 0.000069222 3 6 0.000076135 0.000463622 -0.001151897 4 6 0.000720169 -0.000840185 0.001047451 5 6 -0.000839178 0.000250699 0.000226816 6 6 0.000192514 0.000049982 -0.001710665 7 1 -0.000098033 -0.000013637 0.000455145 8 1 0.000253193 0.000152967 0.000050227 9 1 -0.000248053 0.000125629 0.000119366 10 1 0.000238215 -0.000098227 -0.000346560 11 1 -0.000179124 0.000213675 -0.000311049 12 1 -0.000323152 -0.000270549 0.000044286 13 1 0.000129759 0.000112624 -0.000157993 14 1 -0.000158252 -0.000060881 -0.000142590 15 1 0.000232921 -0.000178815 -0.000004206 16 1 0.000002388 -0.000032316 0.000200925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710665 RMS 0.000537215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 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: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 11.36729 # OF POINTS ALONG THE PATH = 79 # 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 1.059705 0.758960 0.344495 2 6 0 -0.027626 1.444831 -0.448167 3 6 0 -1.044883 2.073437 0.101428 4 6 0 -1.004522 -2.097728 0.254872 5 6 0 -0.140694 -1.382623 -0.432085 6 6 0 1.138019 -0.793846 0.115433 7 1 0 2.021552 1.195360 0.093183 8 1 0 0.059662 1.402855 -1.520124 9 1 0 -0.337805 -1.176735 -1.469135 10 1 0 1.386754 -1.269046 1.056988 11 1 0 1.945375 -1.010040 -0.576735 12 1 0 0.885737 0.946462 1.397254 13 1 0 -1.803602 2.552295 -0.487712 14 1 0 -1.162867 2.131275 1.167876 15 1 0 -0.855507 -2.327016 1.294205 16 1 0 -1.901151 -2.481486 -0.193496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510305 0.000000 3 C 2.493235 1.316059 0.000000 4 C 3.525582 3.741432 4.174181 0.000000 5 C 2.574959 2.829760 3.612000 1.315098 0.000000 6 C 1.571563 2.586126 3.603688 2.511978 1.510477 7 H 1.085704 2.134110 3.189688 4.475231 3.405468 8 H 2.211672 1.076324 2.073434 4.066593 2.997142 9 H 2.998200 2.830406 3.678348 2.065173 1.075507 10 H 2.174262 3.410438 4.242422 2.654865 2.136197 11 H 2.182301 3.152087 4.348491 3.252157 2.124012 12 H 1.083385 2.118533 2.583899 3.761012 3.134435 13 H 3.479532 2.093354 1.073334 4.776261 4.272229 14 H 2.738801 2.090830 1.074512 4.329332 3.994020 15 H 3.754095 4.236517 4.563174 1.074705 2.093540 16 H 4.422284 4.357858 4.644082 1.073429 2.088931 6 7 8 9 10 6 C 0.000000 7 H 2.176710 0.000000 8 H 2.943365 2.548495 0.000000 9 H 2.198980 3.692457 2.610530 0.000000 10 H 1.083610 2.721247 3.942301 3.060052 0.000000 11 H 1.085201 2.306162 3.204366 2.457046 1.745907 12 H 2.176094 1.747177 3.066234 3.771101 2.296796 13 H 4.495951 4.100062 2.420504 4.125217 5.212208 14 H 3.867563 3.488757 3.041466 4.310161 4.251476 15 H 2.777455 4.703940 4.761294 3.037632 2.490644 16 H 3.490003 5.384142 4.548938 2.402848 3.720759 11 12 13 14 15 11 H 0.000000 12 H 2.974452 0.000000 13 H 5.172329 3.655727 0.000000 14 H 4.751073 2.377641 1.824491 0.000000 15 H 3.616598 3.709205 5.280320 4.470659 0.000000 16 H 4.136156 4.695537 5.043316 4.865796 1.824962 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): 5.4561590 2.3370247 1.8539636 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 219.6465160005 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) = -231.684721912 A.U. after 9 cycles Convg = 0.9668D-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= 1.70D+01 2.04D+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 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-03 1.57D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.03D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 2.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 8.81D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.88 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 -0.000949497 -0.000609476 0.001660455 2 6 0.000959624 0.000729476 0.000089045 3 6 0.000076640 0.000455596 -0.001199919 4 6 0.000757059 -0.000852721 0.001093874 5 6 -0.000865967 0.000256467 0.000236334 6 6 0.000177064 0.000072683 -0.001785657 7 1 -0.000102608 -0.000019071 0.000470223 8 1 0.000267767 0.000163554 0.000055945 9 1 -0.000256876 0.000128109 0.000123721 10 1 0.000243547 -0.000099092 -0.000359907 11 1 -0.000186445 0.000224081 -0.000320814 12 1 -0.000334522 -0.000282101 0.000043866 13 1 0.000136075 0.000115993 -0.000164175 14 1 -0.000168104 -0.000069093 -0.000150953 15 1 0.000242777 -0.000181508 -0.000003294 16 1 0.000003464 -0.000032899 0.000211256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785657 RMS 0.000559045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 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: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 11.51282 # OF POINTS ALONG THE PATH = 80 # 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 1.055507 0.756260 0.351217 2 6 0 -0.023568 1.447877 -0.447727 3 6 0 -1.044542 2.075279 0.096386 4 6 0 -1.001380 -2.101268 0.259407 5 6 0 -0.144233 -1.381522 -0.431045 6 6 0 1.138432 -0.793385 0.107903 7 1 0 2.019832 1.196047 0.115527 8 1 0 0.073086 1.411118 -1.519115 9 1 0 -0.350882 -1.170003 -1.465078 10 1 0 1.399694 -1.275564 1.042531 11 1 0 1.938871 -0.999854 -0.595234 12 1 0 0.868540 0.933144 1.403607 13 1 0 -1.797461 2.558480 -0.496636 14 1 0 -1.171449 2.127764 1.162082 15 1 0 -0.843186 -2.336390 1.296083 16 1 0 -1.901493 -2.483320 -0.183414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510315 0.000000 3 C 2.492982 1.316086 0.000000 4 C 3.522028 3.748678 4.179950 0.000000 5 C 2.573212 2.832020 3.610847 1.315090 0.000000 6 C 1.570821 2.585000 3.604822 2.512431 1.510497 7 H 1.085764 2.134515 3.188072 4.474451 3.409660 8 H 2.211817 1.076367 2.073656 4.080990 3.004990 9 H 2.997891 2.827620 3.667587 2.065007 1.075485 10 H 2.173635 3.415212 4.254131 2.657109 2.136905 11 H 2.181751 3.140750 4.339992 3.254013 2.124135 12 H 1.083406 2.118548 2.583250 3.743454 3.122392 13 H 3.479408 2.093449 1.073334 4.787337 4.273298 14 H 2.738222 2.090781 1.074508 4.327639 3.988523 15 H 3.749972 4.246566 4.576313 1.074711 2.093629 16 H 4.418660 4.364719 4.646878 1.073432 2.088838 6 7 8 9 10 6 C 0.000000 7 H 2.175951 0.000000 8 H 2.939726 2.551104 0.000000 9 H 2.198674 3.703619 2.616268 0.000000 10 H 1.083643 2.711599 3.942104 3.060027 0.000000 11 H 1.085234 2.309484 3.185513 2.455310 1.746139 12 H 2.175452 1.747495 3.066515 3.760262 2.300194 13 H 4.496658 4.099108 2.420919 4.114858 5.224053 14 H 3.870395 3.485347 3.041590 4.295413 4.267050 15 H 2.778389 4.697733 4.775847 3.037571 2.494024 16 H 3.490256 5.385526 4.566148 2.402469 3.722828 11 12 13 14 15 11 H 0.000000 12 H 2.979505 0.000000 13 H 5.160585 3.655161 0.000000 14 H 4.748078 2.376343 1.824487 0.000000 15 H 3.619842 3.692076 5.299456 4.478213 0.000000 16 H 4.137471 4.675890 5.052591 4.858541 1.824969 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): 5.4670754 2.3330732 1.8530789 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 219.6462166330 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) = -231.684949607 A.U. after 9 cycles Convg = 0.9852D-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= 1.70D+01 2.04D+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= 3.98D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-05 9.06D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.32D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 2.94D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.89D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 8.69D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000992916 -0.000651665 0.001700093 2 6 0.001012208 0.000767057 0.000110581 3 6 0.000078543 0.000449567 -0.001243338 4 6 0.000793917 -0.000866225 0.001134992 5 6 -0.000890035 0.000259732 0.000244619 6 6 0.000157312 0.000095928 -0.001851379 7 1 -0.000107183 -0.000024982 0.000482786 8 1 0.000281240 0.000173565 0.000061971 9 1 -0.000264714 0.000129927 0.000127987 10 1 0.000247041 -0.000099107 -0.000371795 11 1 -0.000193346 0.000233520 -0.000328407 12 1 -0.000344098 -0.000292238 0.000042584 13 1 0.000142216 0.000119265 -0.000169547 14 1 -0.000177148 -0.000076607 -0.000159087 15 1 0.000252024 -0.000183767 -0.000002897 16 1 0.000004937 -0.000033971 0.000220835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851379 RMS 0.000578776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 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: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14553 NET REACTION COORDINATE UP TO THIS POINT = 11.65834 # OF POINTS ALONG THE PATH = 81 # 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 1.051281 0.753483 0.357867 2 6 0 -0.019434 1.450973 -0.447210 3 6 0 -1.044201 2.077044 0.091336 4 6 0 -0.998190 -2.104752 0.263954 5 6 0 -0.147751 -1.380448 -0.430007 6 6 0 1.138748 -0.792847 0.100371 7 1 0 2.017919 1.196408 0.137774 8 1 0 0.086726 1.419587 -1.517913 9 1 0 -0.363913 -1.163404 -1.460923 10 1 0 1.412381 -1.281852 1.027924 11 1 0 1.932196 -0.989511 -0.613471 12 1 0 0.851431 0.919740 1.409643 13 1 0 -1.791228 2.564633 -0.505535 14 1 0 -1.180196 2.124020 1.156164 15 1 0 -0.830810 -2.345573 1.297882 16 1 0 -1.901761 -2.485161 -0.173211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510322 0.000000 3 C 2.492769 1.316110 0.000000 4 C 3.518331 3.755915 4.185610 0.000000 5 C 2.571396 2.834379 3.609664 1.315084 0.000000 6 C 1.570060 2.583788 3.605777 2.512839 1.510515 7 H 1.085824 2.134905 3.186575 4.473309 3.413604 8 H 2.211925 1.076410 2.073868 4.095493 3.013091 9 H 2.997537 2.825110 3.656884 2.064859 1.075464 10 H 2.173006 3.419715 4.265463 2.659261 2.137591 11 H 2.181178 3.129292 4.331219 3.255887 2.124305 12 H 1.083427 2.118613 2.582771 3.725755 3.110231 13 H 3.479308 2.093536 1.073334 4.798351 4.274387 14 H 2.737725 2.090734 1.074504 4.325700 3.982860 15 H 3.745670 4.256459 4.589208 1.074718 2.093714 16 H 4.414897 4.371657 4.649635 1.073436 2.088753 6 7 8 9 10 6 C 0.000000 7 H 2.175196 0.000000 8 H 2.936062 2.553550 0.000000 9 H 2.198396 3.714522 2.622626 0.000000 10 H 1.083677 2.702002 3.941627 3.060002 0.000000 11 H 1.085268 2.312998 3.166628 2.453678 1.746382 12 H 2.174787 1.747825 3.066791 3.749227 2.303775 13 H 4.497171 4.098230 2.421311 4.104662 5.235461 14 H 3.873024 3.482172 3.041710 4.280493 4.282273 15 H 2.779236 4.691135 4.790304 3.037519 2.497256 16 H 3.490483 5.386517 4.583597 2.402128 3.724811 11 12 13 14 15 11 H 0.000000 12 H 2.984340 0.000000 13 H 5.148541 3.654754 0.000000 14 H 4.744751 2.375300 1.824484 0.000000 15 H 3.623035 3.674873 5.318349 4.485467 0.000000 16 H 4.138844 4.656054 5.061924 4.851025 1.824975 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): 5.4781648 2.3291963 1.8522699 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 219.6477296739 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) = -231.685184641 A.U. after 10 cycles Convg = 0.5042D-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= 1.70D+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= 3.98D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 9.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 2.93D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 8.56D-09. Inverted reduced A of dimension 312 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 -0.001032511 -0.000691072 0.001730354 2 6 0.001060708 0.000803052 0.000133543 3 6 0.000081679 0.000445294 -0.001281932 4 6 0.000830348 -0.000880520 0.001170571 5 6 -0.000911391 0.000260590 0.000251645 6 6 0.000133597 0.000119313 -0.001907464 7 1 -0.000111687 -0.000031271 0.000492783 8 1 0.000293526 0.000182956 0.000068282 9 1 -0.000271536 0.000131075 0.000132125 10 1 0.000248726 -0.000098321 -0.000382138 11 1 -0.000199772 0.000241886 -0.000333839 12 1 -0.000351832 -0.000300858 0.000040500 13 1 0.000148111 0.000122384 -0.000174075 14 1 -0.000185338 -0.000083413 -0.000166970 15 1 0.000260587 -0.000185572 -0.000002980 16 1 0.000006785 -0.000035524 0.000229594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907464 RMS 0.000596280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 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: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 11.80385 # OF POINTS ALONG THE PATH = 82 # 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 1.047025 0.750634 0.364439 2 6 0 -0.015229 1.454123 -0.446613 3 6 0 -1.043856 2.078749 0.086277 4 6 0 -0.994943 -2.108200 0.268508 5 6 0 -0.151252 -1.379404 -0.428971 6 6 0 1.138959 -0.792234 0.092845 7 1 0 2.015818 1.196446 0.159898 8 1 0 0.100566 1.428256 -1.516509 9 1 0 -0.376906 -1.156934 -1.456669 10 1 0 1.424795 -1.287908 1.013189 11 1 0 1.925355 -0.979031 -0.631427 12 1 0 0.834425 0.906274 1.415362 13 1 0 -1.784895 2.570773 -0.514407 14 1 0 -1.189093 2.120072 1.150114 15 1 0 -0.818367 -2.354591 1.299598 16 1 0 -1.901944 -2.487038 -0.162891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510327 0.000000 3 C 2.492598 1.316131 0.000000 4 C 3.514509 3.763161 4.191198 0.000000 5 C 2.569519 2.836844 3.608468 1.315080 0.000000 6 C 1.569285 2.582496 3.606559 2.513198 1.510531 7 H 1.085884 2.135277 3.185197 4.471819 3.417304 8 H 2.211995 1.076455 2.074070 4.110102 3.021440 9 H 2.997137 2.822878 3.646251 2.064730 1.075442 10 H 2.172381 3.423949 4.276421 2.661308 2.138252 11 H 2.180586 3.117734 4.322190 3.257767 2.124519 12 H 1.083449 2.118727 2.582461 3.707953 3.097974 13 H 3.479231 2.093614 1.073335 4.809341 4.275510 14 H 2.737311 2.090690 1.074500 4.323564 3.977054 15 H 3.741207 4.266214 4.601901 1.074725 2.093796 16 H 4.411011 4.378691 4.652398 1.073440 2.088677 6 7 8 9 10 6 C 0.000000 7 H 2.174449 0.000000 8 H 2.932380 2.555830 0.000000 9 H 2.198146 3.725160 2.629594 0.000000 10 H 1.083710 2.692477 3.940875 3.059980 0.000000 11 H 1.085303 2.316696 3.147738 2.452158 1.746633 12 H 2.174102 1.748165 3.067064 3.738009 2.307534 13 H 4.497498 4.097424 2.421677 4.094641 5.246435 14 H 3.875458 3.479234 3.041827 4.265411 4.297149 15 H 2.779988 4.684163 4.804666 3.037478 2.500323 16 H 3.490681 5.387124 4.601288 2.401828 3.726696 11 12 13 14 15 11 H 0.000000 12 H 2.988954 0.000000 13 H 5.136220 3.654504 0.000000 14 H 4.741110 2.374508 1.824483 0.000000 15 H 3.626159 3.657644 5.337040 4.492482 0.000000 16 H 4.140268 4.636071 5.071362 4.843305 1.824981 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): 5.4894733 2.3253654 1.8515209 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 219.6507750733 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) = -231.685426003 A.U. after 10 cycles Convg = 0.5070D-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= 1.70D+01 2.02D+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= 3.97D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 9.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 2.93D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 8.45D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.91 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 -0.001067933 -0.000727226 0.001751227 2 6 0.001104833 0.000837249 0.000157648 3 6 0.000085894 0.000442566 -0.001315524 4 6 0.000865919 -0.000895441 0.001200459 5 6 -0.000930042 0.000259083 0.000257459 6 6 0.000106288 0.000142495 -0.001953662 7 1 -0.000116028 -0.000037833 0.000500147 8 1 0.000304579 0.000191708 0.000074824 9 1 -0.000277320 0.000131586 0.000136057 10 1 0.000248646 -0.000096802 -0.000390830 11 1 -0.000205630 0.000249083 -0.000337153 12 1 -0.000357687 -0.000307875 0.000037702 13 1 0.000153730 0.000125339 -0.000177732 14 1 -0.000192645 -0.000089531 -0.000174574 15 1 0.000268412 -0.000186920 -0.000003536 16 1 0.000008985 -0.000037480 0.000237490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953662 RMS 0.000611460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 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: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 11.94936 # OF POINTS ALONG THE PATH = 83 # 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 1.042742 0.747719 0.370930 2 6 0 -0.010956 1.457329 -0.445933 3 6 0 -1.043500 2.080409 0.081208 4 6 0 -0.991635 -2.111629 0.273065 5 6 0 -0.154742 -1.378393 -0.427937 6 6 0 1.139059 -0.791549 0.085331 7 1 0 2.013531 1.196164 0.181878 8 1 0 0.114601 1.437121 -1.514895 9 1 0 -0.389869 -1.150588 -1.452315 10 1 0 1.436918 -1.293735 0.998342 11 1 0 1.918349 -0.968432 -0.649091 12 1 0 0.817535 0.892765 1.420764 13 1 0 -1.778456 2.576918 -0.523249 14 1 0 -1.198133 2.115944 1.143925 15 1 0 -0.805841 -2.363470 1.301223 16 1 0 -1.902030 -2.488974 -0.152458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510328 0.000000 3 C 2.492470 1.316150 0.000000 4 C 3.510576 3.770432 4.196747 0.000000 5 C 2.567588 2.839422 3.607274 1.315078 0.000000 6 C 1.568499 2.581129 3.607176 2.513506 1.510546 7 H 1.085944 2.135627 3.183938 4.469992 3.420763 8 H 2.212026 1.076500 2.074261 4.124826 3.030040 9 H 2.996692 2.820924 3.635693 2.064621 1.075420 10 H 2.171764 3.427919 4.287010 2.663239 2.138883 11 H 2.179978 3.106092 4.312924 3.259644 2.124778 12 H 1.083471 2.118889 2.582316 3.690081 3.085641 13 H 3.479178 2.093684 1.073336 4.820341 4.276683 14 H 2.736984 2.090648 1.074496 4.321275 3.971121 15 H 3.736603 4.275851 4.614431 1.074733 2.093873 16 H 4.407018 4.385841 4.655205 1.073443 2.088611 6 7 8 9 10 6 C 0.000000 7 H 2.173712 0.000000 8 H 2.928687 2.557936 0.000000 9 H 2.197927 3.735527 2.637166 0.000000 10 H 1.083744 2.683038 3.939855 3.059961 0.000000 11 H 1.085337 2.320569 3.128867 2.450758 1.746893 12 H 2.173401 1.748513 3.067333 3.726620 2.311463 13 H 4.497647 4.096688 2.422016 4.084806 5.256979 14 H 3.877705 3.476538 3.041939 4.250174 4.311682 15 H 2.780641 4.676835 4.818944 3.037447 2.503206 16 H 3.490848 5.387360 4.619227 2.401570 3.728473 11 12 13 14 15 11 H 0.000000 12 H 2.993351 0.000000 13 H 5.123642 3.654412 0.000000 14 H 4.737166 2.373967 1.824484 0.000000 15 H 3.629197 3.640427 5.355568 4.499309 0.000000 16 H 4.141737 4.615975 5.080947 4.835427 1.824985 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): 5.5010442 2.3215551 1.8508169 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 219.6550899307 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) = -231.685672704 A.U. after 10 cycles Convg = 0.5085D-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= 1.70D+01 2.01D+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= 3.97D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-03 1.59D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.23D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-10 2.92D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.83D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 8.34D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.92 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 -0.001098753 -0.000759610 0.001762814 2 6 0.001144393 0.000869535 0.000182535 3 6 0.000091030 0.000441158 -0.001343969 4 6 0.000900268 -0.000910844 0.001224490 5 6 -0.000946069 0.000255371 0.000262091 6 6 0.000075806 0.000165067 -0.001989794 7 1 -0.000120156 -0.000044574 0.000504905 8 1 0.000314321 0.000199779 0.000081586 9 1 -0.000282049 0.000131450 0.000139794 10 1 0.000246869 -0.000094596 -0.000397847 11 1 -0.000210910 0.000255039 -0.000338391 12 1 -0.000361662 -0.000313226 0.000034244 13 1 0.000159001 0.000128059 -0.000180493 14 1 -0.000199024 -0.000094946 -0.000181887 15 1 0.000275426 -0.000187805 -0.000004537 16 1 0.000011509 -0.000039857 0.000244459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989794 RMS 0.000624244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 12.09487 # OF POINTS ALONG THE PATH = 84 # 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 1.038432 0.744744 0.377336 2 6 0 -0.006617 1.460596 -0.445168 3 6 0 -1.043129 2.082038 0.076128 4 6 0 -0.988258 -2.115058 0.277624 5 6 0 -0.158225 -1.377416 -0.426906 6 6 0 1.139041 -0.790795 0.077835 7 1 0 2.011064 1.195564 0.203693 8 1 0 0.128821 1.446184 -1.513063 9 1 0 -0.402809 -1.144362 -1.447859 10 1 0 1.448736 -1.299335 0.983400 11 1 0 1.911181 -0.957730 -0.666453 12 1 0 0.800772 0.879236 1.425852 13 1 0 -1.771904 2.583084 -0.532061 14 1 0 -1.207304 2.111655 1.137590 15 1 0 -0.793224 -2.372232 1.302754 16 1 0 -1.902011 -2.490994 -0.141915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510327 0.000000 3 C 2.492384 1.316167 0.000000 4 C 3.506548 3.777744 4.202288 0.000000 5 C 2.565611 2.842118 3.606095 1.315079 0.000000 6 C 1.567706 2.579695 3.607636 2.513760 1.510559 7 H 1.086003 2.135954 3.182798 4.467842 3.423988 8 H 2.212017 1.076545 2.074441 4.139670 3.038890 9 H 2.996204 2.819249 3.625217 2.064532 1.075398 10 H 2.171156 3.431629 4.297234 2.665045 2.139482 11 H 2.179359 3.094385 4.303436 3.261507 2.125078 12 H 1.083492 2.119097 2.582336 3.672173 3.073251 13 H 3.479150 2.093744 1.073337 4.831380 4.277918 14 H 2.736743 2.090610 1.074492 4.318869 3.965077 15 H 3.731876 4.285389 4.626833 1.074741 2.093945 16 H 4.402934 4.393125 4.658094 1.073446 2.088555 6 7 8 9 10 6 C 0.000000 7 H 2.172989 0.000000 8 H 2.924991 2.559863 0.000000 9 H 2.197739 3.745619 2.645337 0.000000 10 H 1.083777 2.673701 3.938575 3.059944 0.000000 11 H 1.085372 2.324608 3.110041 2.449485 1.747158 12 H 2.172689 1.748869 3.067600 3.715074 2.315554 13 H 4.497625 4.096021 2.422326 4.075164 5.267098 14 H 3.879772 3.474087 3.042046 4.234785 4.325873 15 H 2.781190 4.669168 4.833145 3.037427 2.505889 16 H 3.490983 5.387235 4.637423 2.401356 3.730133 11 12 13 14 15 11 H 0.000000 12 H 2.997531 0.000000 13 H 5.110826 3.654474 0.000000 14 H 4.732932 2.373673 1.824487 0.000000 15 H 3.632133 3.623261 5.373967 4.505994 0.000000 16 H 4.143243 4.595800 5.090718 4.827435 1.824989 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): 5.5129153 2.3177426 1.8501443 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 219.6604237496 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) = -231.685923726 A.U. after 10 cycles Convg = 0.5090D-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= 1.70D+01 1.99D+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= 3.97D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 9.15D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-10 2.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 8.24D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.93 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 -0.001124681 -0.000787800 0.001765285 2 6 0.001179201 0.000899760 0.000207874 3 6 0.000096945 0.000440851 -0.001367172 4 6 0.000933010 -0.000926617 0.001242566 5 6 -0.000959533 0.000249559 0.000265649 6 6 0.000042563 0.000186733 -0.002015791 7 1 -0.000123989 -0.000051385 0.000507066 8 1 0.000322708 0.000207146 0.000088508 9 1 -0.000285721 0.000130696 0.000143291 10 1 0.000243483 -0.000091773 -0.000403130 11 1 -0.000215550 0.000259691 -0.000337639 12 1 -0.000363768 -0.000316862 0.000030224 13 1 0.000163875 0.000130514 -0.000182350 14 1 -0.000204446 -0.000099667 -0.000188875 15 1 0.000281580 -0.000188237 -0.000005959 16 1 0.000014323 -0.000042611 0.000250454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002015791 RMS 0.000634590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 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: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 12.24039 # OF POINTS ALONG THE PATH = 85 # 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 1.034097 0.741714 0.383653 2 6 0 -0.002214 1.463928 -0.444318 3 6 0 -1.042740 2.083647 0.071035 4 6 0 -0.984808 -2.118501 0.282180 5 6 0 -0.161706 -1.376478 -0.425878 6 6 0 1.138900 -0.789975 0.070363 7 1 0 2.008422 1.194651 0.225323 8 1 0 0.143221 1.455443 -1.511007 9 1 0 -0.415735 -1.138253 -1.443301 10 1 0 1.460235 -1.304709 0.968380 11 1 0 1.903854 -0.946945 -0.683502 12 1 0 0.784149 0.865708 1.430627 13 1 0 -1.765234 2.589284 -0.540840 14 1 0 -1.216601 2.107222 1.131102 15 1 0 -0.780503 -2.380898 1.304185 16 1 0 -1.901877 -2.493118 -0.131266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510321 0.000000 3 C 2.492342 1.316182 0.000000 4 C 3.502442 3.785113 4.207848 0.000000 5 C 2.563596 2.844940 3.604942 1.315082 0.000000 6 C 1.566909 2.578200 3.607943 2.513958 1.510569 7 H 1.086062 2.136255 3.181778 4.465382 3.426985 8 H 2.211969 1.076592 2.074609 4.154641 3.047993 9 H 2.995672 2.817856 3.614829 2.064464 1.075375 10 H 2.170564 3.435087 4.307095 2.666714 2.140047 11 H 2.178730 3.082630 4.293743 3.263350 2.125419 12 H 1.083514 2.119352 2.582516 3.654264 3.060825 13 H 3.479146 2.093796 1.073339 4.842485 4.279227 14 H 2.736591 2.090576 1.074488 4.316379 3.958933 15 H 3.727044 4.294844 4.639137 1.074751 2.094013 16 H 4.398775 4.400560 4.661097 1.073448 2.088510 6 7 8 9 10 6 C 0.000000 7 H 2.172284 0.000000 8 H 2.921303 2.561606 0.000000 9 H 2.197582 3.755434 2.654106 0.000000 10 H 1.083809 2.664478 3.937046 3.059931 0.000000 11 H 1.085406 2.328804 3.091287 2.448343 1.747429 12 H 2.171969 1.749230 3.067863 3.703383 2.319801 13 H 4.497438 4.095423 2.422606 4.065725 5.276796 14 H 3.881662 3.471886 3.042149 4.219247 4.339724 15 H 2.781629 4.661180 4.847277 3.037418 2.508357 16 H 3.491085 5.386765 4.655883 2.401190 3.731667 11 12 13 14 15 11 H 0.000000 12 H 3.001498 0.000000 13 H 5.097790 3.654689 0.000000 14 H 4.728420 2.373620 1.824492 0.000000 15 H 3.634955 3.606186 5.392265 4.512579 0.000000 16 H 4.144780 4.575583 5.100709 4.819368 1.824992 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): 5.5251215 2.3139075 1.8494900 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 219.6665339922 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) = -231.686178045 A.U. after 10 cycles Convg = 0.5088D-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= 1.70D+01 1.96D+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= 3.96D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 9.13D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.17D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-10 2.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 8.14D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.94 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 -0.001145466 -0.000811423 0.001758878 2 6 0.001209118 0.000927804 0.000233308 3 6 0.000103495 0.000441435 -0.001385070 4 6 0.000963775 -0.000942656 0.001254621 5 6 -0.000970515 0.000241786 0.000268258 6 6 0.000006998 0.000207207 -0.002031671 7 1 -0.000127451 -0.000058163 0.000506672 8 1 0.000329697 0.000213784 0.000095536 9 1 -0.000288338 0.000129353 0.000146527 10 1 0.000238587 -0.000088400 -0.000406646 11 1 -0.000219508 0.000262993 -0.000334997 12 1 -0.000364034 -0.000318750 0.000025742 13 1 0.000168304 0.000132672 -0.000183297 14 1 -0.000208881 -0.000103702 -0.000195509 15 1 0.000286823 -0.000188231 -0.000007781 16 1 0.000017394 -0.000045710 0.000255428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031671 RMS 0.000642474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 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: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 12.38591 # OF POINTS ALONG THE PATH = 86 # 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 1.029740 0.738636 0.389877 2 6 0 0.002250 1.467327 -0.443380 3 6 0 -1.042329 2.085245 0.065930 4 6 0 -0.981281 -2.121972 0.286729 5 6 0 -0.165191 -1.375579 -0.424851 6 6 0 1.138631 -0.789092 0.062922 7 1 0 2.005614 1.193430 0.246746 8 1 0 0.157794 1.464901 -1.508720 9 1 0 -0.428651 -1.132260 -1.438639 10 1 0 1.471403 -1.309861 0.953301 11 1 0 1.896372 -0.936094 -0.700230 12 1 0 0.767680 0.852204 1.435092 13 1 0 -1.758444 2.595527 -0.549582 14 1 0 -1.226014 2.102659 1.124454 15 1 0 -0.767671 -2.389488 1.305511 16 1 0 -1.901619 -2.495368 -0.120517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510312 0.000000 3 C 2.492342 1.316194 0.000000 4 C 3.498274 3.792553 4.213450 0.000000 5 C 2.561551 2.847892 3.603823 1.315086 0.000000 6 C 1.566113 2.576651 3.608104 2.514097 1.510576 7 H 1.086119 2.136529 3.180878 4.462626 3.429758 8 H 2.211882 1.076638 2.074764 4.169747 3.057354 9 H 2.995100 2.816748 3.604534 2.064419 1.075352 10 H 2.169988 3.438298 4.316598 2.668239 2.140575 11 H 2.178096 3.070847 4.283860 3.265161 2.125799 12 H 1.083534 2.119649 2.582853 3.636389 3.048385 13 H 3.479166 2.093838 1.073342 4.853679 4.280618 14 H 2.736528 2.090546 1.074484 4.313837 3.952699 15 H 3.722127 4.304232 4.651369 1.074760 2.094074 16 H 4.394559 4.408164 4.664242 1.073451 2.088476 6 7 8 9 10 6 C 0.000000 7 H 2.171600 0.000000 8 H 2.917634 2.563161 0.000000 9 H 2.197458 3.764970 2.663470 0.000000 10 H 1.083841 2.655385 3.935278 3.059922 0.000000 11 H 1.085441 2.333146 3.072635 2.447337 1.747703 12 H 2.171245 1.749594 3.068124 3.691562 2.324192 13 H 4.497094 4.094892 2.422855 4.056497 5.286077 14 H 3.883377 3.469940 3.042246 4.203562 4.353233 15 H 2.781956 4.652891 4.861347 3.037419 2.510597 16 H 3.491153 5.385962 4.674615 2.401072 3.733067 11 12 13 14 15 11 H 0.000000 12 H 3.005254 0.000000 13 H 5.084557 3.655052 0.000000 14 H 4.723641 2.373805 1.824499 0.000000 15 H 3.637647 3.589242 5.410487 4.519097 0.000000 16 H 4.146340 4.555361 5.110950 4.811262 1.824994 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): 5.5376934 2.3100314 1.8488413 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 219.6731830687 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) = -231.686434609 A.U. after 10 cycles Convg = 0.5077D-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= 1.70D+01 1.92D+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= 3.96D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 9.07D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-10 2.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 8.06D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.94 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 -0.001160920 -0.000830166 0.001743892 2 6 0.001234045 0.000953554 0.000258472 3 6 0.000110548 0.000442703 -0.001397641 4 6 0.000992205 -0.000958862 0.001260626 5 6 -0.000979096 0.000232209 0.000270074 6 6 -0.000030446 0.000226240 -0.002037533 7 1 -0.000130456 -0.000064798 0.000503785 8 1 0.000335257 0.000219673 0.000102600 9 1 -0.000289913 0.000127457 0.000149475 10 1 0.000232305 -0.000084555 -0.000408360 11 1 -0.000222737 0.000264913 -0.000330596 12 1 -0.000362513 -0.000318880 0.000020923 13 1 0.000172238 0.000134502 -0.000183341 14 1 -0.000212310 -0.000107061 -0.000201746 15 1 0.000291114 -0.000187814 -0.000009969 16 1 0.000020678 -0.000049116 0.000259340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037533 RMS 0.000647897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 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: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 12.53142 # OF POINTS ALONG THE PATH = 87 # 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 1.025363 0.735516 0.396004 2 6 0 0.006776 1.470798 -0.442353 3 6 0 -1.041894 2.086842 0.060811 4 6 0 -0.977673 -2.125486 0.291268 5 6 0 -0.168684 -1.374721 -0.423824 6 6 0 1.138229 -0.788150 0.055518 7 1 0 2.002647 1.191908 0.267943 8 1 0 0.172535 1.474560 -1.506195 9 1 0 -0.441565 -1.126378 -1.433869 10 1 0 1.482227 -1.314792 0.938180 11 1 0 1.888737 -0.925197 -0.716629 12 1 0 0.751375 0.838747 1.439251 13 1 0 -1.751529 2.601824 -0.558284 14 1 0 -1.235537 2.097977 1.117639 15 1 0 -0.754722 -2.398019 1.306724 16 1 0 -1.901231 -2.497762 -0.109671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.492385 1.316204 0.000000 4 C 3.494060 3.800079 4.219116 0.000000 5 C 2.559485 2.850983 3.602747 1.315093 0.000000 6 C 1.565321 2.575055 3.608122 2.514178 1.510581 7 H 1.086175 2.136774 3.180100 4.459591 3.432317 8 H 2.211755 1.076685 2.074906 4.184996 3.066979 9 H 2.994489 2.815926 3.594336 2.064395 1.075328 10 H 2.169434 3.441270 4.325745 2.669612 2.141063 11 H 2.177461 3.059052 4.273803 3.266935 2.126214 12 H 1.083554 2.119989 2.583341 3.618584 3.035950 13 H 3.479209 2.093871 1.073344 4.864983 4.282101 14 H 2.736554 2.090520 1.074480 4.311267 3.946380 15 H 3.717143 4.313571 4.663555 1.074771 2.094129 16 H 4.390301 4.415952 4.667560 1.073453 2.088453 6 7 8 9 10 6 C 0.000000 7 H 2.170938 0.000000 8 H 2.913996 2.564521 0.000000 9 H 2.197367 3.774227 2.673431 0.000000 10 H 1.083872 2.646430 3.933287 3.059917 0.000000 11 H 1.085474 2.337625 3.054112 2.446470 1.747978 12 H 2.170522 1.749961 3.068382 3.679625 2.328721 13 H 4.496597 4.094429 2.423073 4.047487 5.294947 14 H 3.884920 3.468253 3.042339 4.187727 4.366399 15 H 2.782168 4.644321 4.875365 3.037431 2.512597 16 H 3.491186 5.384841 4.693626 2.401003 3.734327 11 12 13 14 15 11 H 0.000000 12 H 3.008805 0.000000 13 H 5.071143 3.655560 0.000000 14 H 4.718603 2.374220 1.824508 0.000000 15 H 3.640197 3.572470 5.428657 4.525585 0.000000 16 H 4.147917 4.535170 5.121469 4.803151 1.824995 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): 5.5506611 2.3060967 1.8481858 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 219.6801331560 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) = -231.686692419 A.U. after 10 cycles Convg = 0.5058D-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= 1.70D+01 1.87D+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= 3.96D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-03 1.61D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 8.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-10 2.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.73D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 7.77D-09. Inverted reduced A of dimension 313 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 -0.001170891 -0.000843769 0.001720712 2 6 0.001253924 0.000976918 0.000283001 3 6 0.000117971 0.000444452 -0.001404897 4 6 0.001017970 -0.000975143 0.001260598 5 6 -0.000985374 0.000220990 0.000271271 6 6 -0.000069287 0.000243614 -0.002033561 7 1 -0.000132961 -0.000071204 0.000498497 8 1 0.000339365 0.000224794 0.000109655 9 1 -0.000290461 0.000125044 0.000152138 10 1 0.000224756 -0.000080295 -0.000408295 11 1 -0.000225226 0.000265443 -0.000324548 12 1 -0.000359264 -0.000317262 0.000015840 13 1 0.000175639 0.000135974 -0.000182485 14 1 -0.000214712 -0.000109756 -0.000207570 15 1 0.000294413 -0.000187010 -0.000012515 16 1 0.000024139 -0.000052790 0.000262160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033561 RMS 0.000650881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 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: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 12.67694 # OF POINTS ALONG THE PATH = 88 # 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 1.020969 0.732363 0.402029 2 6 0 0.011360 1.474345 -0.441238 3 6 0 -1.041432 2.088444 0.055678 4 6 0 -0.973982 -2.129056 0.295794 5 6 0 -0.172190 -1.373906 -0.422796 6 6 0 1.137690 -0.787152 0.048156 7 1 0 1.999530 1.190089 0.288895 8 1 0 0.187438 1.484424 -1.503427 9 1 0 -0.454484 -1.120607 -1.428990 10 1 0 1.492698 -1.319505 0.923035 11 1 0 1.880954 -0.914273 -0.732694 12 1 0 0.735248 0.825360 1.443108 13 1 0 -1.744488 2.608184 -0.566942 14 1 0 -1.245165 2.093187 1.110652 15 1 0 -0.741647 -2.406510 1.307819 16 1 0 -1.900704 -2.500320 -0.098736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510281 0.000000 3 C 2.492471 1.316212 0.000000 4 C 3.489819 3.807705 4.224869 0.000000 5 C 2.557407 2.854218 3.601720 1.315103 0.000000 6 C 1.564537 2.573421 3.608002 2.514198 1.510582 7 H 1.086230 2.136988 3.179447 4.456293 3.434668 8 H 2.211591 1.076731 2.075035 4.200397 3.076873 9 H 2.993842 2.815393 3.584237 2.064395 1.075303 10 H 2.168902 3.444009 4.334540 2.670827 2.141511 11 H 2.176828 3.047264 4.263587 3.268661 2.126663 12 H 1.083573 2.120367 2.583976 3.600885 3.023543 13 H 3.479276 2.093894 1.073347 4.876417 4.283683 14 H 2.736668 2.090498 1.074476 4.308697 3.939984 15 H 3.712114 4.322876 4.675718 1.074782 2.094178 16 H 4.386021 4.423941 4.671076 1.073454 2.088441 6 7 8 9 10 6 C 0.000000 7 H 2.170301 0.000000 8 H 2.910403 2.565683 0.000000 9 H 2.197309 3.783203 2.683988 0.000000 10 H 1.083902 2.637626 3.931086 3.059918 0.000000 11 H 1.085508 2.342230 3.035749 2.445746 1.748254 12 H 2.169803 1.750327 3.068637 3.667587 2.333377 13 H 4.495954 4.094035 2.423257 4.038702 5.303409 14 H 3.886290 3.466831 3.042425 4.171741 4.379219 15 H 2.782261 4.635492 4.889343 3.037455 2.514346 16 H 3.491183 5.383420 4.712927 2.400986 3.735441 11 12 13 14 15 11 H 0.000000 12 H 3.012155 0.000000 13 H 5.057569 3.656208 0.000000 14 H 4.713317 2.374857 1.824519 0.000000 15 H 3.642595 3.555911 5.446795 4.532072 0.000000 16 H 4.149504 4.515050 5.132294 4.795066 1.824996 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): 5.5640521 2.3020871 1.8475112 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 219.6871484361 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) = -231.686950464 A.U. after 10 cycles Convg = 0.5031D-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= 1.70D+01 1.78D+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= 3.96D-01 1.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 8.79D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-10 2.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.71D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 7.71D-09. Inverted reduced A of dimension 313 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 -0.001175303 -0.000852047 0.001689757 2 6 0.001268738 0.000997806 0.000306538 3 6 0.000125644 0.000446483 -0.001406893 4 6 0.001040757 -0.000991409 0.001254590 5 6 -0.000989437 0.000208316 0.000272046 6 6 -0.000109070 0.000259159 -0.002020017 7 1 -0.000134897 -0.000077283 0.000490914 8 1 0.000342009 0.000229132 0.000116626 9 1 -0.000290011 0.000122161 0.000154504 10 1 0.000216081 -0.000075696 -0.000406455 11 1 -0.000226946 0.000264587 -0.000317005 12 1 -0.000354371 -0.000313926 0.000010615 13 1 0.000178463 0.000137064 -0.000180750 14 1 -0.000216077 -0.000111802 -0.000212939 15 1 0.000296691 -0.000185854 -0.000015385 16 1 0.000027728 -0.000056690 0.000263857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020017 RMS 0.000651466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 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: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 12.82246 # OF POINTS ALONG THE PATH = 89 # 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 1.016562 0.729183 0.407949 2 6 0 0.016002 1.477972 -0.440035 3 6 0 -1.040939 2.090059 0.050531 4 6 0 -0.970205 -2.132696 0.300300 5 6 0 -0.175714 -1.373136 -0.421764 6 6 0 1.137008 -0.786101 0.040843 7 1 0 1.996276 1.187981 0.309580 8 1 0 0.202498 1.494498 -1.500410 9 1 0 -0.467414 -1.114941 -1.423995 10 1 0 1.502806 -1.324003 0.907884 11 1 0 1.873024 -0.903340 -0.748418 12 1 0 0.719310 0.812067 1.446669 13 1 0 -1.737318 2.614614 -0.575552 14 1 0 -1.254889 2.088296 1.103486 15 1 0 -0.728443 -2.414979 1.308788 16 1 0 -1.900031 -2.503061 -0.087720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510259 0.000000 3 C 2.492598 1.316218 0.000000 4 C 3.485568 3.815446 4.230727 0.000000 5 C 2.555326 2.857605 3.600750 1.315114 0.000000 6 C 1.563765 2.571755 3.607748 2.514156 1.510580 7 H 1.086283 2.137171 3.178919 4.452751 3.436819 8 H 2.211389 1.076777 2.075150 4.215961 3.087045 9 H 2.993159 2.815150 3.574239 2.064417 1.075277 10 H 2.168395 3.446525 4.342984 2.671877 2.141916 11 H 2.176199 3.035503 4.253227 3.270333 2.127143 12 H 1.083591 2.120784 2.584751 3.583330 3.011183 13 H 3.479365 2.093908 1.073351 4.887999 4.285372 14 H 2.736869 2.090482 1.074472 4.306150 3.933512 15 H 3.707062 4.332165 4.687882 1.074793 2.094220 16 H 4.381736 4.432148 4.674816 1.073455 2.088441 6 7 8 9 10 6 C 0.000000 7 H 2.169692 0.000000 8 H 2.906871 2.566643 0.000000 9 H 2.197284 3.791900 2.695143 0.000000 10 H 1.083931 2.628981 3.928692 3.059924 0.000000 11 H 1.085540 2.346950 3.017578 2.445165 1.748529 12 H 2.169093 1.750693 3.068889 3.655461 2.338151 13 H 4.495171 4.093711 2.423409 4.030149 5.311468 14 H 3.887485 3.465678 3.042506 4.155599 4.391688 15 H 2.782236 4.626427 4.903290 3.037489 2.515835 16 H 3.491144 5.381714 4.732526 2.401021 3.736403 11 12 13 14 15 11 H 0.000000 12 H 3.015309 0.000000 13 H 5.043853 3.656990 0.000000 14 H 4.707789 2.375709 1.824532 0.000000 15 H 3.644829 3.539609 5.464923 4.538588 0.000000 16 H 4.151093 4.495039 5.143448 4.787039 1.824996 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): 5.5778933 2.2979869 1.8468052 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 219.6939901038 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) = -231.687207780 A.U. after 10 cycles Convg = 0.4995D-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= 1.70D+01 1.67D+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= 3.96D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 8.55D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 2.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 7.80D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.96 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 -0.001174124 -0.000854877 0.001651518 2 6 0.001278508 0.001016139 0.000328733 3 6 0.000133450 0.000448605 -0.001403718 4 6 0.001060285 -0.001007570 0.001242699 5 6 -0.000991381 0.000194380 0.000272602 6 6 -0.000149320 0.000272739 -0.001997239 7 1 -0.000136223 -0.000082954 0.000481164 8 1 0.000343185 0.000232672 0.000123452 9 1 -0.000288594 0.000118858 0.000156579 10 1 0.000206421 -0.000070820 -0.000402882 11 1 -0.000227893 0.000262368 -0.000308111 12 1 -0.000347923 -0.000308920 0.000005337 13 1 0.000180678 0.000137749 -0.000178160 14 1 -0.000216398 -0.000113216 -0.000217826 15 1 0.000297926 -0.000184383 -0.000018563 16 1 0.000031402 -0.000060770 0.000264415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997239 RMS 0.000649714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 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: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 12.96797 # OF POINTS ALONG THE PATH = 90 # 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 1.012147 0.725985 0.413759 2 6 0 0.020702 1.481685 -0.438743 3 6 0 -1.040415 2.091693 0.045369 4 6 0 -0.966339 -2.136420 0.304784 5 6 0 -0.179262 -1.372413 -0.420725 6 6 0 1.136179 -0.785000 0.033585 7 1 0 1.992894 1.185591 0.329980 8 1 0 0.217710 1.504786 -1.497138 9 1 0 -0.480362 -1.109380 -1.418882 10 1 0 1.512543 -1.328287 0.892745 11 1 0 1.864951 -0.892419 -0.763797 12 1 0 0.703573 0.798895 1.449940 13 1 0 -1.730020 2.621121 -0.584108 14 1 0 -1.264703 2.083312 1.096134 15 1 0 -0.715104 -2.423446 1.309624 16 1 0 -1.899206 -2.506003 -0.076629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510233 0.000000 3 C 2.492765 1.316223 0.000000 4 C 3.481328 3.823318 4.236711 0.000000 5 C 2.553252 2.861151 3.599841 1.315127 0.000000 6 C 1.563007 2.570067 3.607362 2.514054 1.510575 7 H 1.086334 2.137323 3.178520 4.448984 3.438780 8 H 2.211151 1.076823 2.075251 4.231699 3.097503 9 H 2.992443 2.815200 3.564345 2.064463 1.075251 10 H 2.167916 3.448825 4.351081 2.672758 2.142278 11 H 2.175579 3.023787 4.242738 3.271942 2.127652 12 H 1.083607 2.121234 2.585660 3.565958 2.998893 13 H 3.479477 2.093913 1.073355 4.899748 4.287174 14 H 2.737155 2.090470 1.074468 4.303649 3.926968 15 H 3.702011 4.341456 4.700069 1.074805 2.094255 16 H 4.377465 4.440588 4.678804 1.073456 2.088453 6 7 8 9 10 6 C 0.000000 7 H 2.169111 0.000000 8 H 2.903415 2.567396 0.000000 9 H 2.197290 3.800316 2.706897 0.000000 10 H 1.083959 2.620502 3.926122 3.059936 0.000000 11 H 1.085572 2.351775 2.999631 2.444729 1.748801 12 H 2.168394 1.751055 3.069139 3.643261 2.343033 13 H 4.494252 4.093457 2.423526 4.021831 5.319129 14 H 3.888503 3.464799 3.042581 4.139296 4.403802 15 H 2.782091 4.617154 4.917221 3.037534 2.517056 16 H 3.491068 5.379744 4.752432 2.401108 3.737209 11 12 13 14 15 11 H 0.000000 12 H 3.018273 0.000000 13 H 5.030017 3.657900 0.000000 14 H 4.702026 2.376766 1.824547 0.000000 15 H 3.646889 3.523608 5.483059 4.545163 0.000000 16 H 4.152678 4.475178 5.154955 4.779098 1.824996 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): 5.5922101 2.2937814 1.8460554 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 219.7004174518 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) = -231.687463426 A.U. after 10 cycles Convg = 0.4949D-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= 1.70D+01 1.54D+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= 3.96D-01 1.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 8.24D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.05D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-10 2.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.66D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-15 7.82D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.97 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 -0.001167387 -0.000852212 0.001606527 2 6 0.001283290 0.001031841 0.000349258 3 6 0.000141282 0.000450635 -0.001395500 4 6 0.001076304 -0.001023531 0.001225063 5 6 -0.000991296 0.000179394 0.000273150 6 6 -0.000189577 0.000284262 -0.001965635 7 1 -0.000136897 -0.000088139 0.000469391 8 1 0.000342901 0.000235403 0.000130066 9 1 -0.000286247 0.000115190 0.000158368 10 1 0.000195925 -0.000065733 -0.000397624 11 1 -0.000228062 0.000258826 -0.000298024 12 1 -0.000340028 -0.000302312 0.000000107 13 1 0.000182252 0.000138012 -0.000174747 14 1 -0.000215674 -0.000114015 -0.000222200 15 1 0.000298102 -0.000182639 -0.000022024 16 1 0.000035110 -0.000064982 0.000263824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965635 RMS 0.000645704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 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: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 13.11349 # OF POINTS ALONG THE PATH = 91 # 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 1.007728 0.722777 0.419454 2 6 0 0.025458 1.485487 -0.437362 3 6 0 -1.039856 2.093351 0.040192 4 6 0 -0.962384 -2.140240 0.309239 5 6 0 -0.182840 -1.371738 -0.419674 6 6 0 1.135199 -0.783853 0.026390 7 1 0 1.989398 1.182928 0.350073 8 1 0 0.233068 1.515293 -1.493608 9 1 0 -0.493333 -1.103918 -1.413642 10 1 0 1.521901 -1.332361 0.877638 11 1 0 1.856738 -0.881530 -0.778827 12 1 0 0.688050 0.785867 1.452926 13 1 0 -1.722592 2.627710 -0.592604 14 1 0 -1.274598 2.078241 1.088592 15 1 0 -0.701628 -2.431930 1.310317 16 1 0 -1.898222 -2.509164 -0.065475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510203 0.000000 3 C 2.492972 1.316226 0.000000 4 C 3.477119 3.831337 4.242839 0.000000 5 C 2.551192 2.864862 3.598999 1.315142 0.000000 6 C 1.562268 2.568364 3.606848 2.513890 1.510566 7 H 1.086384 2.137442 3.178250 4.445012 3.440559 8 H 2.210878 1.076868 2.075338 4.247621 3.108257 9 H 2.991695 2.815543 3.554553 2.064532 1.075224 10 H 2.167464 3.450918 4.358832 2.673465 2.142595 11 H 2.174970 3.012134 4.232134 3.273482 2.128185 12 H 1.083623 2.121717 2.586694 3.548811 2.986694 13 H 3.479609 2.093909 1.073359 4.911679 4.289094 14 H 2.737524 2.090464 1.074464 4.301216 3.920352 15 H 3.696987 4.350769 4.712301 1.074818 2.094282 16 H 4.373231 4.449279 4.683065 1.073457 2.088476 6 7 8 9 10 6 C 0.000000 7 H 2.168560 0.000000 8 H 2.900052 2.567941 0.000000 9 H 2.197328 3.808452 2.719250 0.000000 10 H 1.083986 2.612195 3.923396 3.059955 0.000000 11 H 1.085602 2.356693 2.981942 2.444438 1.749069 12 H 2.167710 1.751413 3.069386 3.631001 2.348011 13 H 4.493204 4.093276 2.423610 4.013755 5.326398 14 H 3.889341 3.464198 3.042650 4.122825 4.415554 15 H 2.781827 4.607699 4.931148 3.037591 2.518004 16 H 3.490957 5.377529 4.772653 2.401247 3.737857 11 12 13 14 15 11 H 0.000000 12 H 3.021053 0.000000 13 H 5.016079 3.658931 0.000000 14 H 4.696037 2.378016 1.824564 0.000000 15 H 3.648766 3.507957 5.501221 4.551824 0.000000 16 H 4.154249 4.455511 5.166835 4.771275 1.824995 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): 5.6070276 2.2894562 1.8452492 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 219.7061862620 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) = -231.687716508 A.U. after 10 cycles Convg = 0.4892D-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= 1.70D+01 1.65D+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= 3.95D-01 1.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 7.96D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 5.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-10 2.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.63D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-15 7.76D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.97 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 -0.001155179 -0.000844072 0.001555364 2 6 0.001283177 0.001044839 0.000367806 3 6 0.000149041 0.000452403 -0.001382404 4 6 0.001088605 -0.001039188 0.001201858 5 6 -0.000989272 0.000163581 0.000273898 6 6 -0.000229388 0.000293668 -0.001925679 7 1 -0.000136893 -0.000092772 0.000455756 8 1 0.000341174 0.000237313 0.000136401 9 1 -0.000283015 0.000111214 0.000159886 10 1 0.000184742 -0.000060495 -0.000390751 11 1 -0.000227461 0.000254016 -0.000286903 12 1 -0.000330800 -0.000294187 -0.000004987 13 1 0.000183161 0.000137837 -0.000170553 14 1 -0.000213914 -0.000114219 -0.000226030 15 1 0.000297216 -0.000180664 -0.000025748 16 1 0.000038804 -0.000069273 0.000262084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925679 RMS 0.000639532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 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: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 13.25900 # OF POINTS ALONG THE PATH = 92 # 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 1.003309 0.719569 0.425029 2 6 0 0.030270 1.489383 -0.435896 3 6 0 -1.039260 2.095038 0.035000 4 6 0 -0.958337 -2.144173 0.313660 5 6 0 -0.186453 -1.371112 -0.418608 6 6 0 1.134064 -0.782661 0.019263 7 1 0 1.985800 1.180001 0.369840 8 1 0 0.248566 1.526025 -1.489814 9 1 0 -0.506335 -1.098551 -1.408270 10 1 0 1.530874 -1.336226 0.862583 11 1 0 1.848386 -0.870693 -0.793504 12 1 0 0.672755 0.773012 1.455634 13 1 0 -1.715036 2.634386 -0.601035 14 1 0 -1.284567 2.073089 1.080853 15 1 0 -0.688012 -2.440453 1.310857 16 1 0 -1.897074 -2.512563 -0.054269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510169 0.000000 3 C 2.493216 1.316228 0.000000 4 C 3.472963 3.839519 4.249130 0.000000 5 C 2.549158 2.868746 3.598227 1.315159 0.000000 6 C 1.561550 2.566655 3.606208 2.513667 1.510553 7 H 1.086431 2.137528 3.178113 4.440859 3.442166 8 H 2.210573 1.076912 2.075411 4.263740 3.119315 9 H 2.990915 2.816178 3.544862 2.064624 1.075196 10 H 2.167043 3.452815 4.366241 2.673998 2.142867 11 H 2.174376 3.000565 4.221431 3.274943 2.128740 12 H 1.083636 2.122230 2.587846 3.531930 2.974607 13 H 3.479760 2.093895 1.073364 4.923808 4.291138 14 H 2.737973 2.090463 1.074460 4.298873 3.913663 15 H 3.692018 4.360125 4.724602 1.074831 2.094302 16 H 4.369053 4.458236 4.687622 1.073457 2.088511 6 7 8 9 10 6 C 0.000000 7 H 2.168040 0.000000 8 H 2.896800 2.568273 0.000000 9 H 2.197396 3.816308 2.732201 0.000000 10 H 1.084012 2.604065 3.920532 3.059981 0.000000 11 H 1.085632 2.361693 2.964545 2.444293 1.749331 12 H 2.167045 1.751764 3.069630 3.618694 2.353075 13 H 4.492032 4.093168 2.423660 4.005921 5.333280 14 H 3.889995 3.463878 3.042713 4.106176 4.426938 15 H 2.781447 4.598094 4.945087 3.037658 2.518674 16 H 3.490811 5.375091 4.793198 2.401438 3.738343 11 12 13 14 15 11 H 0.000000 12 H 3.023656 0.000000 13 H 5.002060 3.660075 0.000000 14 H 4.689825 2.379448 1.824583 0.000000 15 H 3.650452 3.492707 5.519429 4.558600 0.000000 16 H 4.155800 4.436083 5.179109 4.763598 1.824993 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): 5.6223703 2.2849973 1.8443738 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 219.7110491547 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) = -231.687966179 A.U. after 10 cycles Convg = 0.4821D-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= 1.70D+01 1.73D+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= 3.95D-01 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 7.93D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 5.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-10 2.89D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 7.67D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.98 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 -0.001137645 -0.000830551 0.001498649 2 6 0.001278292 0.001055056 0.000384098 3 6 0.000156634 0.000453749 -0.001364632 4 6 0.001097021 -0.001054427 0.001173306 5 6 -0.000985397 0.000147176 0.000275050 6 6 -0.000268314 0.000300939 -0.001877909 7 1 -0.000136193 -0.000096792 0.000440432 8 1 0.000338032 0.000238392 0.000142392 9 1 -0.000278948 0.000106994 0.000161151 10 1 0.000173024 -0.000055169 -0.000382345 11 1 -0.000226103 0.000248008 -0.000274908 12 1 -0.000320363 -0.000284649 -0.000009859 13 1 0.000183385 0.000137214 -0.000165628 14 1 -0.000211130 -0.000113847 -0.000229288 15 1 0.000295272 -0.000178502 -0.000029712 16 1 0.000042435 -0.000073591 0.000259204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877909 RMS 0.000631312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 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: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 13.40451 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998897 0.716371 0.430480 2 6 0 0.035137 1.493379 -0.434344 3 6 0 -1.038626 2.096759 0.029793 4 6 0 -0.954199 -2.148231 0.318039 5 6 0 -0.190106 -1.370537 -0.417520 6 6 0 1.132769 -0.781428 0.012214 7 1 0 1.982115 1.176818 0.389258 8 1 0 0.264196 1.536987 -1.485753 9 1 0 -0.519375 -1.093273 -1.402757 10 1 0 1.539454 -1.339884 0.847600 11 1 0 1.839898 -0.859928 -0.807825 12 1 0 0.657701 0.760356 1.458072 13 1 0 -1.707354 2.641153 -0.609392 14 1 0 -1.294600 2.067861 1.072913 15 1 0 -0.674255 -2.449035 1.311235 16 1 0 -1.895756 -2.516217 -0.043023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510131 0.000000 3 C 2.493495 1.316228 0.000000 4 C 3.468885 3.847881 4.255602 0.000000 5 C 2.547158 2.872809 3.597529 1.315178 0.000000 6 C 1.560856 2.564948 3.605444 2.513387 1.510536 7 H 1.086476 2.137581 3.178110 4.436548 3.443610 8 H 2.210237 1.076955 2.075469 4.280068 3.130688 9 H 2.990104 2.817105 3.535269 2.064739 1.075167 10 H 2.166651 3.454523 4.373307 2.674352 2.143093 11 H 2.173799 2.989098 4.210642 3.276320 2.129314 12 H 1.083648 2.122768 2.589107 3.515362 2.962655 13 H 3.479931 2.093873 1.073369 4.936150 4.293310 14 H 2.738499 2.090468 1.074457 4.296643 3.906902 15 H 3.687135 4.369544 4.736993 1.074844 2.094315 16 H 4.364956 4.467476 4.692496 1.073457 2.088557 6 7 8 9 10 6 C 0.000000 7 H 2.167551 0.000000 8 H 2.893678 2.568391 0.000000 9 H 2.197492 3.823883 2.745749 0.000000 10 H 1.084036 2.596116 3.917551 3.060016 0.000000 11 H 1.085660 2.366763 2.947478 2.444292 1.749587 12 H 2.166401 1.752107 3.069871 3.606354 2.358214 13 H 4.490742 4.093136 2.423676 3.998333 5.339780 14 H 3.890457 3.463843 3.042770 4.089338 4.437946 15 H 2.780954 4.588372 4.959053 3.037735 2.519064 16 H 3.490631 5.372454 4.814076 2.401681 3.738667 11 12 13 14 15 11 H 0.000000 12 H 3.026086 0.000000 13 H 4.987980 3.661324 0.000000 14 H 4.683397 2.381050 1.824604 0.000000 15 H 3.651937 3.477910 5.537700 4.565521 0.000000 16 H 4.157322 4.416939 5.191795 4.756099 1.824991 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): 5.6382625 2.2803912 1.8434163 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 219.7147557373 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) = -231.688211644 A.U. after 10 cycles Convg = 0.4732D-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= 1.70D+01 1.78D+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= 3.95D-01 1.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 7.90D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-10 2.89D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-15 7.65D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.98 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 -0.001114986 -0.000811815 0.001437039 2 6 0.001268786 0.001062415 0.000397889 3 6 0.000163980 0.000454532 -0.001342424 4 6 0.001101435 -0.001069122 0.001139664 5 6 -0.000979756 0.000130427 0.000276792 6 6 -0.000305937 0.000306086 -0.001822916 7 1 -0.000134792 -0.000100150 0.000423603 8 1 0.000333511 0.000238632 0.000147972 9 1 -0.000274100 0.000102592 0.000162187 10 1 0.000160917 -0.000049809 -0.000372505 11 1 -0.000224012 0.000240886 -0.000262201 12 1 -0.000308850 -0.000273815 -0.000014436 13 1 0.000182910 0.000136137 -0.000160028 14 1 -0.000207345 -0.000112920 -0.000231945 15 1 0.000292286 -0.000176198 -0.000033899 16 1 0.000045952 -0.000077878 0.000255209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822916 RMS 0.000621172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 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: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 13.55002 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994497 0.713192 0.435802 2 6 0 0.040059 1.497479 -0.432709 3 6 0 -1.037950 2.098518 0.024572 4 6 0 -0.949968 -2.152430 0.322370 5 6 0 -0.193806 -1.370012 -0.416404 6 6 0 1.131312 -0.780158 0.005250 7 1 0 1.978359 1.173390 0.408306 8 1 0 0.279951 1.548182 -1.481424 9 1 0 -0.532459 -1.088078 -1.397093 10 1 0 1.547636 -1.343337 0.832709 11 1 0 1.831277 -0.849257 -0.821787 12 1 0 0.642901 0.747927 1.460247 13 1 0 -1.699549 2.648014 -0.617668 14 1 0 -1.304687 2.062563 1.064768 15 1 0 -0.660356 -2.457703 1.311437 16 1 0 -1.894262 -2.520145 -0.031753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510089 0.000000 3 C 2.493808 1.316228 0.000000 4 C 3.464910 3.856441 4.262274 0.000000 5 C 2.545203 2.877058 3.596907 1.315198 0.000000 6 C 1.560188 2.563254 3.604559 2.513051 1.510516 7 H 1.086519 2.137603 3.178243 4.432106 3.444901 8 H 2.209873 1.076996 2.075513 4.296616 3.142383 9 H 2.989259 2.818319 3.525769 2.064876 1.075138 10 H 2.166289 3.456054 4.380035 2.674529 2.143273 11 H 2.173242 2.977753 4.199781 3.277603 2.129902 12 H 1.083658 2.123330 2.590467 3.499152 2.950858 13 H 3.480118 2.093843 1.073374 4.948718 4.295615 14 H 2.739096 2.090478 1.074453 4.294548 3.900064 15 H 3.682370 4.379052 4.749500 1.074858 2.094320 16 H 4.360964 4.477016 4.697711 1.073456 2.088615 6 7 8 9 10 6 C 0.000000 7 H 2.167093 0.000000 8 H 2.890706 2.568294 0.000000 9 H 2.197615 3.831176 2.759890 0.000000 10 H 1.084060 2.588350 3.914475 3.060060 0.000000 11 H 1.085687 2.371891 2.930776 2.444434 1.749836 12 H 2.165780 1.752441 3.070109 3.593992 2.363416 13 H 4.489339 4.093183 2.423659 3.990988 5.345904 14 H 3.890723 3.464096 3.042820 4.072301 4.448567 15 H 2.780352 4.578570 4.973064 3.037822 2.519171 16 H 3.490419 5.369641 4.835291 2.401973 3.738828 11 12 13 14 15 11 H 0.000000 12 H 3.028352 0.000000 13 H 4.973862 3.662668 0.000000 14 H 4.676757 2.382807 1.824626 0.000000 15 H 3.653215 3.463623 5.556053 4.572615 0.000000 16 H 4.158805 4.398131 5.204909 4.748807 1.824988 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): 5.6547285 2.2756249 1.8423633 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 219.7170535465 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) = -231.688452171 A.U. after 10 cycles Convg = 0.4622D-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= 1.70D+01 1.81D+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= 3.95D-01 1.09D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 7.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-10 2.88D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 7.67D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.98 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 -0.001087458 -0.000788103 0.001371223 2 6 0.001254836 0.001066834 0.000408972 3 6 0.000171004 0.000454628 -0.001316050 4 6 0.001101783 -0.001083130 0.001101231 5 6 -0.000972430 0.000113590 0.000279291 6 6 -0.000341859 0.000309155 -0.001761346 7 1 -0.000132695 -0.000102808 0.000405465 8 1 0.000327660 0.000238023 0.000153079 9 1 -0.000268532 0.000098076 0.000163021 10 1 0.000148569 -0.000044471 -0.000361342 11 1 -0.000221215 0.000232747 -0.000248941 12 1 -0.000296396 -0.000261817 -0.000018647 13 1 0.000181730 0.000134603 -0.000153820 14 1 -0.000202589 -0.000111456 -0.000233975 15 1 0.000288285 -0.000173794 -0.000038291 16 1 0.000049308 -0.000082078 0.000250130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761346 RMS 0.000609256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 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: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 13.69554 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990116 0.710044 0.440988 2 6 0 0.045034 1.501687 -0.430995 3 6 0 -1.037231 2.100318 0.019336 4 6 0 -0.945647 -2.156786 0.326646 5 6 0 -0.197559 -1.369539 -0.415253 6 6 0 1.129687 -0.778852 -0.001621 7 1 0 1.974546 1.169730 0.426962 8 1 0 0.295822 1.559615 -1.476823 9 1 0 -0.545596 -1.082958 -1.391265 10 1 0 1.555416 -1.346585 0.817932 11 1 0 1.822524 -0.838701 -0.835389 12 1 0 0.628370 0.735754 1.462169 13 1 0 -1.691625 2.654971 -0.625857 14 1 0 -1.314814 2.057199 1.056413 15 1 0 -0.646316 -2.466482 1.311450 16 1 0 -1.892589 -2.524365 -0.020475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510043 0.000000 3 C 2.494151 1.316228 0.000000 4 C 3.461064 3.865216 4.269164 0.000000 5 C 2.543303 2.881500 3.596363 1.315221 0.000000 6 C 1.559550 2.561580 3.603553 2.512662 1.510492 7 H 1.086559 2.137592 3.178514 4.427561 3.446049 8 H 2.209483 1.077036 2.075544 4.313395 3.154410 9 H 2.988381 2.819815 3.516355 2.065034 1.075108 10 H 2.165958 3.457416 4.386424 2.674528 2.143407 11 H 2.172706 2.966550 4.188864 3.278786 2.130502 12 H 1.083666 2.123912 2.591916 3.483350 2.939241 13 H 3.480321 2.093805 1.073380 4.961526 4.298054 14 H 2.739759 2.090494 1.074449 4.292612 3.893148 15 H 3.677762 4.388672 4.762147 1.074872 2.094318 16 H 4.357102 4.486870 4.703288 1.073456 2.088683 6 7 8 9 10 6 C 0.000000 7 H 2.166666 0.000000 8 H 2.887902 2.567980 0.000000 9 H 2.197763 3.838185 2.774616 0.000000 10 H 1.084082 2.580769 3.911327 3.060115 0.000000 11 H 1.085713 2.377064 2.914477 2.444719 1.750075 12 H 2.165187 1.752763 3.070344 3.581619 2.368669 13 H 4.487829 4.093309 2.423611 3.983885 5.351658 14 H 3.890786 3.464636 3.042865 4.055048 4.458794 15 H 2.779647 4.568728 4.987138 3.037919 2.518998 16 H 3.490175 5.366681 4.856849 2.402314 3.738827 11 12 13 14 15 11 H 0.000000 12 H 3.030459 0.000000 13 H 4.959726 3.664099 0.000000 14 H 4.669908 2.384706 1.824650 0.000000 15 H 3.654279 3.449907 5.574505 4.579916 0.000000 16 H 4.160241 4.379708 5.218466 4.741755 1.824985 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): 5.6717927 2.2706858 1.8412013 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 219.7176894023 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) = -231.688687090 A.U. after 9 cycles Convg = 0.9894D-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= 1.70D+01 1.83D+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= 3.95D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-03 1.64D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 7.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-10 2.88D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-15 7.70D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.99 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 -0.001055392 -0.000759745 0.001301907 2 6 0.001236632 0.001068213 0.000417189 3 6 0.000177644 0.000453946 -0.001285815 4 6 0.001098046 -0.001096291 0.001058362 5 6 -0.000963487 0.000096916 0.000282695 6 6 -0.000375712 0.000310230 -0.001693888 7 1 -0.000129917 -0.000104737 0.000386209 8 1 0.000320542 0.000236562 0.000157645 9 1 -0.000262309 0.000093519 0.000163676 10 1 0.000136115 -0.000039210 -0.000348975 11 1 -0.000217743 0.000223698 -0.000235280 12 1 -0.000283141 -0.000248802 -0.000022435 13 1 0.000179858 0.000132624 -0.000147073 14 1 -0.000196903 -0.000109481 -0.000235356 15 1 0.000283309 -0.000171326 -0.000042882 16 1 0.000052460 -0.000086117 0.000244020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693888 RMS 0.000595720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 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: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 13.84105 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985761 0.706938 0.446033 2 6 0 0.050062 1.506008 -0.429203 3 6 0 -1.036465 2.102165 0.014087 4 6 0 -0.941234 -2.161314 0.330855 5 6 0 -0.201371 -1.369118 -0.414058 6 6 0 1.127892 -0.777514 -0.008390 7 1 0 1.970694 1.165848 0.445202 8 1 0 0.311796 1.571286 -1.471951 9 1 0 -0.558792 -1.077901 -1.385261 10 1 0 1.562788 -1.349630 0.803292 11 1 0 1.813641 -0.828282 -0.848626 12 1 0 0.614124 0.723868 1.463847 13 1 0 -1.683587 2.662024 -0.633948 14 1 0 -1.324969 2.051777 1.047847 15 1 0 -0.632136 -2.475401 1.311258 16 1 0 -1.890733 -2.528892 -0.009207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509995 0.000000 3 C 2.494521 1.316226 0.000000 4 C 3.457376 3.874224 4.276291 0.000000 5 C 2.541466 2.886139 3.595900 1.315245 0.000000 6 C 1.558942 2.559936 3.602430 2.512224 1.510464 7 H 1.086596 2.137550 3.178924 4.422942 3.447064 8 H 2.209070 1.077075 2.075561 4.330416 3.166774 9 H 2.987463 2.821584 3.507017 2.065212 1.075078 10 H 2.165656 3.458620 4.392477 2.674351 2.143497 11 H 2.172194 2.955509 4.177906 3.279860 2.131109 12 H 1.083672 2.124511 2.593444 3.468009 2.927823 13 H 3.480537 2.093760 1.073386 4.974588 4.300630 14 H 2.740483 2.090515 1.074446 4.290858 3.886150 15 H 3.673348 4.398433 4.774960 1.074887 2.094310 16 H 4.353397 4.497055 4.709247 1.073455 2.088762 6 7 8 9 10 6 C 0.000000 7 H 2.166269 0.000000 8 H 2.885288 2.567450 0.000000 9 H 2.197933 3.844907 2.789917 0.000000 10 H 1.084103 2.573373 3.908128 3.060181 0.000000 11 H 1.085737 2.382270 2.898620 2.445143 1.750304 12 H 2.164621 1.753073 3.070575 3.569247 2.373961 13 H 4.486219 4.093516 2.423533 3.977018 5.357049 14 H 3.890636 3.465465 3.042903 4.037564 4.468615 15 H 2.778846 4.558889 5.001293 3.038026 2.518547 16 H 3.489903 5.363601 4.878752 2.402700 3.738666 11 12 13 14 15 11 H 0.000000 12 H 3.032415 0.000000 13 H 4.945596 3.665606 0.000000 14 H 4.662855 2.386730 1.824676 0.000000 15 H 3.655122 3.436825 5.593077 4.587454 0.000000 16 H 4.161620 4.361725 5.232477 4.734974 1.824981 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): 5.6894796 2.2655619 1.8399169 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 219.7164128380 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) = -231.688915800 A.U. after 9 cycles Convg = 0.9641D-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= 1.70D+01 1.84D+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= 3.95D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 7.78D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-10 2.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 7.72D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.99 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 -0.001019090 -0.000727056 0.001229843 2 6 0.001214425 0.001066500 0.000422399 3 6 0.000183843 0.000452388 -0.001252057 4 6 0.001090310 -0.001108411 0.001011381 5 6 -0.000953045 0.000080702 0.000287093 6 6 -0.000407159 0.000309364 -0.001621271 7 1 -0.000126491 -0.000105920 0.000366074 8 1 0.000312202 0.000234231 0.000161617 9 1 -0.000255488 0.000088964 0.000164220 10 1 0.000123696 -0.000034065 -0.000335552 11 1 -0.000213649 0.000213857 -0.000221370 12 1 -0.000269246 -0.000234926 -0.000025745 13 1 0.000177273 0.000130182 -0.000139880 14 1 -0.000190330 -0.000106993 -0.000236050 15 1 0.000277402 -0.000168836 -0.000047629 16 1 0.000055347 -0.000089980 0.000236926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621271 RMS 0.000580730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 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: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 13.98656 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981441 0.703887 0.450932 2 6 0 0.055141 1.510444 -0.427340 3 6 0 -1.035652 2.104060 0.008825 4 6 0 -0.936732 -2.166032 0.334990 5 6 0 -0.205248 -1.368747 -0.412809 6 6 0 1.125923 -0.776147 -0.015046 7 1 0 1.966821 1.161760 0.463004 8 1 0 0.327862 1.583196 -1.466810 9 1 0 -0.572057 -1.072897 -1.379065 10 1 0 1.569749 -1.352473 0.788813 11 1 0 1.804629 -0.818022 -0.861497 12 1 0 0.600179 0.712299 1.465290 13 1 0 -1.675441 2.669172 -0.641934 14 1 0 -1.335136 2.046303 1.039067 15 1 0 -0.617817 -2.484489 1.310844 16 1 0 -1.888691 -2.533745 0.002030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509943 0.000000 3 C 2.494916 1.316225 0.000000 4 C 3.453876 3.883482 4.283673 0.000000 5 C 2.539703 2.890978 3.595516 1.315270 0.000000 6 C 1.558368 2.558331 3.601189 2.511742 1.510432 7 H 1.086631 2.137478 3.179473 4.418281 3.447956 8 H 2.208638 1.077111 2.075565 4.347687 3.179479 9 H 2.986504 2.823617 3.497744 2.065410 1.075047 10 H 2.165383 3.459676 4.398194 2.674000 2.143542 11 H 2.171708 2.944649 4.166920 3.280819 2.131719 12 H 1.083676 2.125123 2.595039 3.453181 2.916628 13 H 3.480766 2.093709 1.073392 4.987913 4.303343 14 H 2.741261 2.090542 1.074442 4.289314 3.879067 15 H 3.669171 4.408361 4.787967 1.074901 2.094296 16 H 4.349877 4.507583 4.715607 1.073453 2.088850 6 7 8 9 10 6 C 0.000000 7 H 2.165900 0.000000 8 H 2.882883 2.566705 0.000000 9 H 2.198123 3.851339 2.805776 0.000000 10 H 1.084123 2.566162 3.904902 3.060260 0.000000 11 H 1.085760 2.387498 2.883243 2.445705 1.750523 12 H 2.164087 1.753370 3.070802 3.556883 2.379279 13 H 4.484513 4.093807 2.423426 3.970378 5.362082 14 H 3.890268 3.466581 3.042935 4.019833 4.478020 15 H 2.777957 4.549101 5.015549 3.038141 2.517821 16 H 3.489604 5.360432 4.900999 2.403129 3.738347 11 12 13 14 15 11 H 0.000000 12 H 3.034225 0.000000 13 H 4.931493 3.667178 0.000000 14 H 4.655602 2.388865 1.824703 0.000000 15 H 3.655739 3.424444 5.611786 4.595268 0.000000 16 H 4.162932 4.344237 5.246953 4.728499 1.824977 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): 5.7078132 2.2602421 1.8384964 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 219.7129739809 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) = -231.689137769 A.U. after 9 cycles Convg = 0.9399D-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= 1.70D+01 1.84D+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= 3.94D-01 1.11D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-05 7.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-10 2.86D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 7.73D-09. Inverted reduced A of dimension 313 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 -0.000979025 -0.000690524 0.001155778 2 6 0.001188417 0.001061557 0.000424559 3 6 0.000189563 0.000449915 -0.001215143 4 6 0.001078663 -0.001119313 0.000960735 5 6 -0.000941146 0.000065172 0.000292583 6 6 -0.000435900 0.000306733 -0.001544258 7 1 -0.000122451 -0.000106350 0.000345243 8 1 0.000302741 0.000231034 0.000164920 9 1 -0.000248146 0.000084495 0.000164657 10 1 0.000111432 -0.000029091 -0.000321205 11 1 -0.000208967 0.000203350 -0.000207352 12 1 -0.000254840 -0.000220354 -0.000028542 13 1 0.000174016 0.000127315 -0.000132324 14 1 -0.000182934 -0.000104025 -0.000236034 15 1 0.000270630 -0.000166346 -0.000052546 16 1 0.000057947 -0.000093569 0.000228929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544258 RMS 0.000564467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 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: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 14.13208 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977163 0.700902 0.455679 2 6 0 0.060270 1.515000 -0.425408 3 6 0 -1.034787 2.106008 0.003551 4 6 0 -0.932141 -2.170956 0.339039 5 6 0 -0.209196 -1.368425 -0.411496 6 6 0 1.123777 -0.774752 -0.021580 7 1 0 1.962945 1.157480 0.480344 8 1 0 0.344006 1.595341 -1.461400 9 1 0 -0.585399 -1.067928 -1.372659 10 1 0 1.576296 -1.355115 0.774516 11 1 0 1.795491 -0.807941 -0.874002 12 1 0 0.586549 0.701077 1.466510 13 1 0 -1.667197 2.676416 -0.649807 14 1 0 -1.345298 2.040786 1.030073 15 1 0 -0.603361 -2.493783 1.310188 16 1 0 -1.886460 -2.538938 0.013214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509889 0.000000 3 C 2.495332 1.316224 0.000000 4 C 3.450596 3.893010 4.291329 0.000000 5 C 2.538022 2.896023 3.595212 1.315298 0.000000 6 C 1.557827 2.556773 3.599834 2.511221 1.510397 7 H 1.086663 2.137377 3.180162 4.413612 3.448734 8 H 2.208189 1.077145 2.075557 4.365217 3.192529 9 H 2.985495 2.825897 3.488520 2.065625 1.075017 10 H 2.165138 3.460595 4.403579 2.673479 2.143544 11 H 2.171248 2.933988 4.155920 3.281654 2.132328 12 H 1.083678 2.125746 2.596692 3.438921 2.905676 13 H 3.481004 2.093652 1.073398 5.001513 4.306193 14 H 2.742087 2.090573 1.074438 4.288005 3.871895 15 H 3.665276 4.418488 4.801198 1.074916 2.094276 16 H 4.346571 4.518470 4.722390 1.073452 2.088947 6 7 8 9 10 6 C 0.000000 7 H 2.165560 0.000000 8 H 2.880705 2.565746 0.000000 9 H 2.198329 3.857475 2.822175 0.000000 10 H 1.084142 2.559134 3.901672 3.060353 0.000000 11 H 1.085782 2.392733 2.868381 2.446404 1.750730 12 H 2.163584 1.753651 3.071025 3.544534 2.384613 13 H 4.482718 4.094183 2.423292 3.963952 5.366766 14 H 3.889673 3.467982 3.042961 4.001833 4.486999 15 H 2.776991 4.539414 5.029924 3.038264 2.516826 16 H 3.489283 5.357204 4.923590 2.403597 3.737874 11 12 13 14 15 11 H 0.000000 12 H 3.035897 0.000000 13 H 4.917440 3.668805 0.000000 14 H 4.648150 2.391094 1.824731 0.000000 15 H 3.656123 3.412836 5.630655 4.603395 0.000000 16 H 4.164165 4.327302 5.261900 4.722365 1.824972 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): 5.7268207 2.2547151 1.8369261 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 219.7071322777 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) = -231.689352566 A.U. after 9 cycles Convg = 0.9189D-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= 1.69D+01 1.85D+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= 3.94D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-05 7.91D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-10 2.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 7.74D-09. Inverted reduced A of dimension 313 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 -0.000935630 -0.000650632 0.001080464 2 6 0.001158863 0.001053304 0.000423630 3 6 0.000194766 0.000446511 -0.001175449 4 6 0.001063296 -0.001128765 0.000906846 5 6 -0.000927884 0.000050585 0.000299189 6 6 -0.000461662 0.000302447 -0.001463628 7 1 -0.000117856 -0.000106035 0.000323936 8 1 0.000292233 0.000226965 0.000167517 9 1 -0.000240344 0.000080159 0.000165052 10 1 0.000099433 -0.000024323 -0.000306096 11 1 -0.000203756 0.000192308 -0.000193348 12 1 -0.000240073 -0.000205255 -0.000030806 13 1 0.000170113 0.000124033 -0.000124493 14 1 -0.000174777 -0.000100587 -0.000235300 15 1 0.000263059 -0.000163875 -0.000057629 16 1 0.000060221 -0.000096839 0.000220115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463628 RMS 0.000547111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 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: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 14.27760 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972936 0.697998 0.460268 2 6 0 0.065444 1.519677 -0.423415 3 6 0 -1.033869 2.108011 -0.001733 4 6 0 -0.927464 -2.176102 0.342989 5 6 0 -0.213221 -1.368150 -0.410107 6 6 0 1.121453 -0.773332 -0.027981 7 1 0 1.959084 1.153024 0.497195 8 1 0 0.360208 1.607713 -1.455729 9 1 0 -0.598826 -1.062979 -1.366022 10 1 0 1.582426 -1.357557 0.760428 11 1 0 1.786230 -0.798064 -0.886135 12 1 0 0.573255 0.690235 1.467518 13 1 0 -1.658863 2.683749 -0.657557 14 1 0 -1.355433 2.035237 1.020868 15 1 0 -0.588772 -2.503315 1.309268 16 1 0 -1.884040 -2.544487 0.024321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509832 0.000000 3 C 2.495766 1.316223 0.000000 4 C 3.447568 3.902822 4.299276 0.000000 5 C 2.536432 2.901271 3.594987 1.315327 0.000000 6 C 1.557323 2.555271 3.598366 2.510666 1.510358 7 H 1.086692 2.137248 3.180990 4.408971 3.449410 8 H 2.207728 1.077176 2.075537 4.383007 3.205918 9 H 2.984428 2.828405 3.479328 2.065857 1.074986 10 H 2.164920 3.461385 4.408633 2.672793 2.143504 11 H 2.170817 2.923548 4.144924 3.282357 2.132933 12 H 1.083678 2.126376 2.598391 3.425290 2.894990 13 H 3.481251 2.093591 1.073405 5.015396 4.309177 14 H 2.742952 2.090609 1.074435 4.286963 3.864632 15 H 3.661712 4.428843 4.814681 1.074930 2.094251 16 H 4.343510 4.529723 4.729610 1.073450 2.089051 6 7 8 9 10 6 C 0.000000 7 H 2.165245 0.000000 8 H 2.878774 2.564579 0.000000 9 H 2.198547 3.863309 2.839083 0.000000 10 H 1.084160 2.552289 3.898461 3.060461 0.000000 11 H 1.085803 2.397963 2.854075 2.447236 1.750925 12 H 2.163115 1.753916 3.071243 3.532207 2.389948 13 H 4.480841 4.094644 2.423134 3.957724 5.371107 14 H 3.888844 3.469662 3.042981 3.983546 4.495541 15 H 2.775958 4.529884 5.044435 3.038395 2.515569 16 H 3.488942 5.353953 4.946511 2.404100 3.737251 11 12 13 14 15 11 H 0.000000 12 H 3.037437 0.000000 13 H 4.903461 3.670476 0.000000 14 H 4.640506 2.393400 1.824760 0.000000 15 H 3.656270 3.402074 5.649702 4.611876 0.000000 16 H 4.165310 4.310980 5.277321 4.716610 1.824967 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): 5.7465249 2.2489724 1.8351928 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 219.6986622057 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) = -231.689559787 A.U. after 9 cycles Convg = 0.9047D-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= 1.69D+01 1.86D+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= 3.94D-01 1.13D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-03 1.62D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-05 7.99D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-10 2.84D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 7.74D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.01 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 -0.000889426 -0.000607939 0.001004656 2 6 0.001126029 0.001041646 0.000419650 3 6 0.000199436 0.000442189 -0.001133393 4 6 0.001044440 -0.001136535 0.000850186 5 6 -0.000913328 0.000037179 0.000306907 6 6 -0.000484239 0.000296666 -0.001380194 7 1 -0.000112746 -0.000104982 0.000302368 8 1 0.000280784 0.000222030 0.000169319 9 1 -0.000232157 0.000076012 0.000165429 10 1 0.000087816 -0.000019811 -0.000290368 11 1 -0.000198058 0.000180867 -0.000179501 12 1 -0.000225098 -0.000189811 -0.000032496 13 1 0.000165590 0.000120366 -0.000116499 14 1 -0.000165948 -0.000096694 -0.000233790 15 1 0.000254773 -0.000161442 -0.000062850 16 1 0.000062132 -0.000099741 0.000210574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380194 RMS 0.000528854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 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: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 14.42312 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968771 0.695187 0.464693 2 6 0 0.070662 1.524473 -0.421367 3 6 0 -1.032894 2.110072 -0.007025 4 6 0 -0.922704 -2.181489 0.346827 5 6 0 -0.217328 -1.367920 -0.408629 6 6 0 1.118948 -0.771891 -0.034235 7 1 0 1.955259 1.148411 0.513534 8 1 0 0.376446 1.620302 -1.449805 9 1 0 -0.612347 -1.058029 -1.359133 10 1 0 1.588137 -1.359800 0.746574 11 1 0 1.776846 -0.788413 -0.897895 12 1 0 0.560315 0.679805 1.468327 13 1 0 -1.650451 2.691169 -0.665176 14 1 0 -1.365518 2.029670 1.011455 15 1 0 -0.574054 -2.513125 1.308059 16 1 0 -1.881431 -2.550404 0.035323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509774 0.000000 3 C 2.496213 1.316222 0.000000 4 C 3.444827 3.912934 4.307534 0.000000 5 C 2.534942 2.906723 3.594838 1.315357 0.000000 6 C 1.556855 2.553833 3.596787 2.510083 1.510316 7 H 1.086719 2.137094 3.181954 4.404395 3.449992 8 H 2.207258 1.077205 2.075506 4.401055 3.219640 9 H 2.983293 2.831117 3.470147 2.066103 1.074955 10 H 2.164727 3.462059 4.413358 2.671945 2.143424 11 H 2.170415 2.913346 4.133946 3.282921 2.133528 12 H 1.083676 2.127009 2.600123 3.412346 2.884591 13 H 3.481504 2.093525 1.073411 5.029568 4.312291 14 H 2.743848 2.090649 1.074432 4.286219 3.857278 15 H 3.658529 4.439456 4.828450 1.074945 2.094222 16 H 4.340722 4.541350 4.737283 1.073448 2.089163 6 7 8 9 10 6 C 0.000000 7 H 2.164954 0.000000 8 H 2.877105 2.563207 0.000000 9 H 2.198775 3.868832 2.856465 0.000000 10 H 1.084177 2.545626 3.895290 3.060588 0.000000 11 H 1.085823 2.403175 2.840358 2.448199 1.751107 12 H 2.162680 1.754164 3.071455 3.519905 2.395273 13 H 4.478888 4.095192 2.422954 3.951673 5.375113 14 H 3.887774 3.471614 3.042995 3.964951 4.503638 15 H 2.774870 4.520569 5.059099 3.038533 2.514059 16 H 3.488585 5.350712 4.969749 2.404634 3.736485 11 12 13 14 15 11 H 0.000000 12 H 3.038852 0.000000 13 H 4.889582 3.672179 0.000000 14 H 4.632674 2.395768 1.824789 0.000000 15 H 3.656173 3.392238 5.668946 4.620755 0.000000 16 H 4.166354 4.295332 5.293216 4.711272 1.824961 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): 5.7669507 2.2430060 1.8332839 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 219.6873519163 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) = -231.689759132 A.U. after 9 cycles Convg = 0.8987D-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= 1.69D+01 1.87D+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= 3.94D-01 1.13D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-03 1.60D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 8.06D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-10 2.82D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-15 7.73D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.01 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 -0.000840950 -0.000563038 0.000929109 2 6 0.001090188 0.001026509 0.000412695 3 6 0.000203559 0.000436995 -0.001089389 4 6 0.001022398 -0.001142373 0.000791247 5 6 -0.000897562 0.000025153 0.000315688 6 6 -0.000503446 0.000289553 -0.001294772 7 1 -0.000107199 -0.000103225 0.000280748 8 1 0.000268500 0.000216236 0.000170282 9 1 -0.000223648 0.000072092 0.000165840 10 1 0.000076670 -0.000015582 -0.000274192 11 1 -0.000191937 0.000169164 -0.000165913 12 1 -0.000210056 -0.000174197 -0.000033616 13 1 0.000160498 0.000116345 -0.000108442 14 1 -0.000156533 -0.000092362 -0.000231491 15 1 0.000245858 -0.000159043 -0.000068213 16 1 0.000063660 -0.000102228 0.000200418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294772 RMS 0.000509889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 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: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 14.56862 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964676 0.692483 0.468949 2 6 0 0.075917 1.529389 -0.419271 3 6 0 -1.031860 2.112196 -0.012323 4 6 0 -0.917864 -2.187131 0.350539 5 6 0 -0.221525 -1.367728 -0.407049 6 6 0 1.116261 -0.770430 -0.040331 7 1 0 1.951489 1.143661 0.529333 8 1 0 0.392696 1.633090 -1.443637 9 1 0 -0.625972 -1.053054 -1.351965 10 1 0 1.593428 -1.361846 0.732982 11 1 0 1.767345 -0.779009 -0.909279 12 1 0 0.547746 0.669818 1.468950 13 1 0 -1.641973 2.698667 -0.672656 14 1 0 -1.375530 2.024103 1.001840 15 1 0 -0.559211 -2.523251 1.306535 16 1 0 -1.878634 -2.556700 0.046192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509715 0.000000 3 C 2.496670 1.316222 0.000000 4 C 3.442406 3.923357 4.316118 0.000000 5 C 2.533558 2.912372 3.594763 1.315389 0.000000 6 C 1.556425 2.552465 3.595100 2.509480 1.510271 7 H 1.086742 2.136915 3.183052 4.399924 3.450489 8 H 2.206782 1.077231 2.075466 4.419358 3.233680 9 H 2.982078 2.834004 3.460952 2.066362 1.074925 10 H 2.164558 3.462624 4.417758 2.670944 2.143305 11 H 2.170041 2.903400 4.123001 3.283336 2.134110 12 H 1.083673 2.127643 2.601880 3.400150 2.874499 13 H 3.481760 2.093457 1.073418 5.044034 4.315529 14 H 2.744767 2.090693 1.074428 4.285808 3.849833 15 H 3.655780 4.450359 4.842536 1.074959 2.094191 16 H 4.338240 4.553356 4.745423 1.073446 2.089280 6 7 8 9 10 6 C 0.000000 7 H 2.164687 0.000000 8 H 2.875712 2.561638 0.000000 9 H 2.199008 3.874035 2.874275 0.000000 10 H 1.084193 2.539143 3.892180 3.060734 0.000000 11 H 1.085842 2.408355 2.827263 2.449293 1.751276 12 H 2.162280 1.754394 3.071660 3.507630 2.400575 13 H 4.476866 4.095826 2.422755 3.945774 5.378792 14 H 3.886459 3.473830 3.043004 3.946028 4.511280 15 H 2.773741 4.511530 5.073928 3.038677 2.512305 16 H 3.488215 5.347517 4.993282 2.405194 3.735581 11 12 13 14 15 11 H 0.000000 12 H 3.040147 0.000000 13 H 4.875825 3.673905 0.000000 14 H 4.624659 2.398181 1.824819 0.000000 15 H 3.655828 3.383405 5.688409 4.630081 0.000000 16 H 4.167286 4.280419 5.309579 4.706393 1.824955 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): 5.7881235 2.2368093 1.8311873 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 219.6730127026 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) = -231.689950382 A.U. after 9 cycles Convg = 0.8973D-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= 1.69D+01 1.87D+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= 3.94D-01 1.13D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-03 1.58D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 8.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.83D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 2.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.40D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-15 7.71D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.02 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 -0.000790778 -0.000516558 0.000854545 2 6 0.001051622 0.001007833 0.000402893 3 6 0.000207135 0.000431012 -0.001043861 4 6 0.000997519 -0.001146022 0.000730540 5 6 -0.000880667 0.000014670 0.000325440 6 6 -0.000519153 0.000281281 -0.001208172 7 1 -0.000101290 -0.000100801 0.000259278 8 1 0.000255499 0.000209599 0.000170355 9 1 -0.000214877 0.000068427 0.000166329 10 1 0.000066076 -0.000011666 -0.000257733 11 1 -0.000185453 0.000157337 -0.000152682 12 1 -0.000195083 -0.000158591 -0.000034175 13 1 0.000154889 0.000112007 -0.000100424 14 1 -0.000146633 -0.000087606 -0.000228376 15 1 0.000236404 -0.000156665 -0.000073718 16 1 0.000064791 -0.000104258 0.000189761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208172 RMS 0.000490405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 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: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14550 NET REACTION COORDINATE UP TO THIS POINT = 14.71413 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960662 0.689900 0.473032 2 6 0 0.081206 1.534420 -0.417137 3 6 0 -1.030763 2.114384 -0.017626 4 6 0 -0.912946 -2.193046 0.354109 5 6 0 -0.225814 -1.367571 -0.405351 6 6 0 1.113393 -0.768952 -0.046256 7 1 0 1.947793 1.138795 0.544570 8 1 0 0.408929 1.646053 -1.437242 9 1 0 -0.639710 -1.048027 -1.344491 10 1 0 1.598299 -1.363698 0.719676 11 1 0 1.757728 -0.769873 -0.920285 12 1 0 0.535569 0.660307 1.469403 13 1 0 -1.633444 2.706235 -0.679991 14 1 0 -1.385438 2.018557 0.992034 15 1 0 -0.544247 -2.533737 1.304665 16 1 0 -1.875651 -2.563383 0.056899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509655 0.000000 3 C 2.497133 1.316223 0.000000 4 C 3.440339 3.934103 4.325046 0.000000 5 C 2.532286 2.918211 3.594758 1.315423 0.000000 6 C 1.556033 2.551174 3.593308 2.508862 1.510222 7 H 1.086762 2.136714 3.184279 4.395597 3.450911 8 H 2.206305 1.077255 2.075418 4.437902 3.248019 9 H 2.980767 2.837030 3.451716 2.066632 1.074896 10 H 2.164412 3.463092 4.421836 2.669796 2.143149 11 H 2.169697 2.893726 4.112106 3.283596 2.134676 12 H 1.083667 2.128275 2.603650 3.388761 2.864733 13 H 3.482019 2.093387 1.073424 5.058798 4.318883 14 H 2.745701 2.090740 1.074425 4.285767 3.842301 15 H 3.653519 4.461580 4.856973 1.074973 2.094158 16 H 4.336092 4.565741 4.754040 1.073445 2.089403 6 7 8 9 10 6 C 0.000000 7 H 2.164439 0.000000 8 H 2.874606 2.559881 0.000000 9 H 2.199242 3.878906 2.892458 0.000000 10 H 1.084208 2.532840 3.889151 3.060901 0.000000 11 H 1.085861 2.413491 2.814818 2.450516 1.751433 12 H 2.161917 1.754606 3.071859 3.495380 2.405842 13 H 4.474781 4.096544 2.422541 3.939995 5.382154 14 H 3.884895 3.476295 3.043007 3.926754 4.518463 15 H 2.772584 4.502832 5.088933 3.038827 2.510320 16 H 3.487837 5.344405 5.017083 2.405774 3.734548 11 12 13 14 15 11 H 0.000000 12 H 3.041331 0.000000 13 H 4.862214 3.675641 0.000000 14 H 4.616470 2.400623 1.824849 0.000000 15 H 3.655230 3.375657 5.708110 4.639906 0.000000 16 H 4.168094 4.266301 5.326401 4.702017 1.824948 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): 5.8100681 2.2303776 1.8288920 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 219.6554844069 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) = -231.690133393 A.U. after 9 cycles Convg = 0.8938D-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= 1.69D+01 1.88D+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= 3.93D-01 1.13D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-03 1.54D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 8.21D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 2.79D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.38D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-15 7.67D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.03 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 -0.000739505 -0.000469147 0.000781651 2 6 0.001010621 0.000985592 0.000390419 3 6 0.000210170 0.000424354 -0.000997227 4 6 0.000970195 -0.001147229 0.000668590 5 6 -0.000862719 0.000005842 0.000336030 6 6 -0.000531285 0.000272028 -0.001121193 7 1 -0.000095102 -0.000097760 0.000238151 8 1 0.000241911 0.000202146 0.000169485 9 1 -0.000205900 0.000065029 0.000166934 10 1 0.000056101 -0.000008084 -0.000241152 11 1 -0.000178667 0.000145521 -0.000139893 12 1 -0.000180311 -0.000143164 -0.000034189 13 1 0.000148827 0.000107397 -0.000092549 14 1 -0.000136358 -0.000082446 -0.000224421 15 1 0.000226504 -0.000154282 -0.000079362 16 1 0.000065517 -0.000105799 0.000178727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147229 RMS 0.000470589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 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: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14550 NET REACTION COORDINATE UP TO THIS POINT = 14.85963 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956739 0.687452 0.476937 2 6 0 0.086519 1.539561 -0.414975 3 6 0 -1.029601 2.116642 -0.022929 4 6 0 -0.907955 -2.199249 0.357519 5 6 0 -0.230203 -1.367442 -0.403520 6 6 0 1.110345 -0.767460 -0.051996 7 1 0 1.944189 1.133836 0.559220 8 1 0 0.425113 1.659162 -1.430637 9 1 0 -0.653569 -1.042919 -1.336679 10 1 0 1.602752 -1.365357 0.706683 11 1 0 1.748000 -0.761027 -0.930909 12 1 0 0.523802 0.651300 1.469699 13 1 0 -1.624880 2.713865 -0.687174 14 1 0 -1.395212 2.013057 0.982049 15 1 0 -0.529165 -2.544625 1.302415 16 1 0 -1.872486 -2.570460 0.067414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509595 0.000000 3 C 2.497599 1.316225 0.000000 4 C 3.438660 3.945177 4.334335 0.000000 5 C 2.531130 2.924228 3.594820 1.315458 0.000000 6 C 1.555678 2.549964 3.591415 2.508237 1.510170 7 H 1.086779 2.136494 3.185630 4.391454 3.451266 8 H 2.205830 1.077275 2.075361 4.456670 3.262628 9 H 2.979342 2.840154 3.442408 2.066910 1.074867 10 H 2.164287 3.463470 4.425600 2.668509 2.142960 11 H 2.169381 2.884339 4.101277 3.283690 2.135220 12 H 1.083660 2.128901 2.605423 3.378239 2.855309 13 H 3.482278 2.093315 1.073430 5.073860 4.322342 14 H 2.746642 2.090790 1.074422 4.286138 3.834686 15 H 3.651800 4.473150 4.871795 1.074986 2.094123 16 H 4.334307 4.578501 4.763145 1.073443 2.089528 6 7 8 9 10 6 C 0.000000 7 H 2.164211 0.000000 8 H 2.873794 2.557946 0.000000 9 H 2.199473 3.883432 2.910950 0.000000 10 H 1.084223 2.526715 3.886217 3.061091 0.000000 11 H 1.085879 2.418570 2.803047 2.451866 1.751576 12 H 2.161590 1.754798 3.072048 3.483151 2.411064 13 H 4.472642 4.097346 2.422314 3.934301 5.385210 14 H 3.883084 3.478996 3.043005 3.907112 4.525184 15 H 2.771414 4.494540 5.104121 3.038982 2.508114 16 H 3.487456 5.341413 5.041113 2.406370 3.733392 11 12 13 14 15 11 H 0.000000 12 H 3.042408 0.000000 13 H 4.848773 3.677378 0.000000 14 H 4.608116 2.403082 1.824879 0.000000 15 H 3.654372 3.369074 5.728069 4.650284 0.000000 16 H 4.168767 4.253039 5.343669 4.698189 1.824941 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): 5.8328095 2.2237084 1.8263882 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 219.6346409076 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) = -231.690308097 A.U. after 9 cycles Convg = 0.8864D-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= 1.69D+01 1.88D+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= 3.93D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-03 1.49D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 8.27D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-10 2.77D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-15 7.61D-09. Inverted reduced A of dimension 313 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 -0.000687740 -0.000421461 0.000711063 2 6 0.000967490 0.000959802 0.000375487 3 6 0.000212678 0.000417167 -0.000949894 4 6 0.000940851 -0.001145747 0.000605932 5 6 -0.000843793 -0.000001276 0.000347289 6 6 -0.000539818 0.000261971 -0.001034605 7 1 -0.000088720 -0.000094159 0.000217546 8 1 0.000227875 0.000193919 0.000167627 9 1 -0.000196768 0.000061896 0.000167690 10 1 0.000046802 -0.000004854 -0.000224610 11 1 -0.000171643 0.000133843 -0.000127618 12 1 -0.000165861 -0.000128077 -0.000033689 13 1 0.000142385 0.000102565 -0.000084915 14 1 -0.000125830 -0.000076904 -0.000219602 15 1 0.000216251 -0.000151857 -0.000085143 16 1 0.000065841 -0.000106828 0.000167441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145747 RMS 0.000450618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 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: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 15.00512 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952917 0.685151 0.480661 2 6 0 0.091850 1.544803 -0.412794 3 6 0 -1.028370 2.118974 -0.028230 4 6 0 -0.902893 -2.205753 0.360751 5 6 0 -0.234693 -1.367332 -0.401540 6 6 0 1.107118 -0.765956 -0.057537 7 1 0 1.940697 1.128809 0.573260 8 1 0 0.441212 1.672380 -1.423847 9 1 0 -0.667560 -1.037698 -1.328497 10 1 0 1.606790 -1.366827 0.694029 11 1 0 1.738165 -0.752489 -0.941149 12 1 0 0.512463 0.642825 1.469857 13 1 0 -1.616296 2.721543 -0.694203 14 1 0 -1.404818 2.007635 0.971902 15 1 0 -0.513969 -2.555957 1.299750 16 1 0 -1.869144 -2.577933 0.077703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509536 0.000000 3 C 2.498063 1.316228 0.000000 4 C 3.437402 3.956584 4.343998 0.000000 5 C 2.530095 2.930407 3.594943 1.315495 0.000000 6 C 1.555360 2.548840 3.589428 2.507613 1.510116 7 H 1.086792 2.136256 3.187096 4.387535 3.451562 8 H 2.205360 1.077292 2.075298 4.475636 3.277470 9 H 2.977785 2.843330 3.432995 2.067194 1.074840 10 H 2.164183 3.463768 4.429056 2.667091 2.142739 11 H 2.169094 2.875250 4.090531 3.283612 2.135739 12 H 1.083651 2.129520 2.607191 3.368641 2.846244 13 H 3.482535 2.093244 1.073436 5.089216 4.325896 14 H 2.747581 2.090841 1.074418 4.286966 3.827002 15 H 3.650676 4.485092 4.887036 1.074999 2.094090 16 H 4.332911 4.591627 4.772741 1.073441 2.089655 6 7 8 9 10 6 C 0.000000 7 H 2.163999 0.000000 8 H 2.873276 2.555849 0.000000 9 H 2.199697 3.887600 2.929674 0.000000 10 H 1.084236 2.520769 3.883394 3.061308 0.000000 11 H 1.085897 2.423579 2.791966 2.453344 1.751707 12 H 2.161299 1.754970 3.072228 3.470936 2.416229 13 H 4.470456 4.098227 2.422078 3.928654 5.387971 14 H 3.881028 3.481914 3.042998 3.887087 4.531445 15 H 2.770244 4.486722 5.119491 3.039142 2.505703 16 H 3.487074 5.338577 5.065329 2.406975 3.732124 11 12 13 14 15 11 H 0.000000 12 H 3.043387 0.000000 13 H 4.835524 3.679108 0.000000 14 H 4.599609 2.405542 1.824909 0.000000 15 H 3.653250 3.363734 5.748302 4.661274 0.000000 16 H 4.169291 4.240687 5.361363 4.694958 1.824933 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): 5.8563720 2.2168011 1.8236679 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 219.6103949217 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) = -231.690474497 A.U. after 9 cycles Convg = 0.8782D-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= 1.69D+01 1.88D+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= 3.93D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-03 1.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-05 8.33D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-10 2.75D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-15 7.55D-09. Inverted reduced A of dimension 313 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 -0.000636091 -0.000374141 0.000643353 2 6 0.000922543 0.000930536 0.000358346 3 6 0.000214678 0.000409620 -0.000902250 4 6 0.000909930 -0.001141349 0.000543100 5 6 -0.000823963 -0.000006702 0.000359011 6 6 -0.000544779 0.000251284 -0.000949143 7 1 -0.000082231 -0.000090068 0.000197627 8 1 0.000213538 0.000184971 0.000164747 9 1 -0.000187519 0.000059003 0.000168625 10 1 0.000038217 -0.000001983 -0.000208256 11 1 -0.000164443 0.000122421 -0.000115912 12 1 -0.000151846 -0.000113481 -0.000032715 13 1 0.000135639 0.000097569 -0.000077611 14 1 -0.000115176 -0.000071010 -0.000213900 15 1 0.000205732 -0.000149336 -0.000091056 16 1 0.000065772 -0.000107335 0.000156032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141349 RMS 0.000430660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 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: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14550 NET REACTION COORDINATE UP TO THIS POINT = 15.15062 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949205 0.683009 0.484202 2 6 0 0.097188 1.550134 -0.410608 3 6 0 -1.027066 2.121385 -0.033525 4 6 0 -0.897764 -2.212571 0.363787 5 6 0 -0.239289 -1.367235 -0.399394 6 6 0 1.103716 -0.764442 -0.062865 7 1 0 1.937333 1.123739 0.586671 8 1 0 0.457185 1.685661 -1.416899 9 1 0 -0.681690 -1.032329 -1.319908 10 1 0 1.610417 -1.368113 0.681738 11 1 0 1.728230 -0.744276 -0.951003 12 1 0 0.501568 0.634909 1.469893 13 1 0 -1.607709 2.729258 -0.701075 14 1 0 -1.414222 2.002328 0.961615 15 1 0 -0.498663 -2.567776 1.296631 16 1 0 -1.865631 -2.585802 0.087737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509479 0.000000 3 C 2.498522 1.316231 0.000000 4 C 3.436593 3.968320 4.354049 0.000000 5 C 2.529181 2.936730 3.595124 1.315533 0.000000 6 C 1.555079 2.547801 3.587352 2.506996 1.510058 7 H 1.086803 2.136004 3.188668 4.383881 3.451805 8 H 2.204900 1.077305 2.075230 4.494768 3.292501 9 H 2.976074 2.846506 3.423445 2.067483 1.074814 10 H 2.164098 3.463993 4.432213 2.665553 2.142490 11 H 2.168833 2.866469 4.079881 3.283352 2.136230 12 H 1.083642 2.130129 2.608946 3.360021 2.837549 13 H 3.482790 2.093173 1.073442 5.104862 4.329530 14 H 2.748511 2.090893 1.074415 4.288298 3.819262 15 H 3.650200 4.497432 4.902729 1.075011 2.094057 16 H 4.331929 4.605104 4.782835 1.073440 2.089783 6 7 8 9 10 6 C 0.000000 7 H 2.163803 0.000000 8 H 2.873051 2.553603 0.000000 9 H 2.199909 3.891395 2.948545 0.000000 10 H 1.084249 2.515002 3.880690 3.061551 0.000000 11 H 1.085916 2.428507 2.781584 2.454950 1.751826 12 H 2.161045 1.755123 3.072397 3.458724 2.421328 13 H 4.468230 4.099183 2.421835 3.923009 5.390450 14 H 3.878735 3.485028 3.042987 3.866664 4.537250 15 H 2.769090 4.479442 5.135038 3.039304 2.503099 16 H 3.486697 5.335932 5.089677 2.407584 3.730753 11 12 13 14 15 11 H 0.000000 12 H 3.044271 0.000000 13 H 4.822487 3.680822 0.000000 14 H 4.590963 2.407993 1.824939 0.000000 15 H 3.651857 3.359713 5.768828 4.672937 0.000000 16 H 4.169657 4.229299 5.379462 4.692374 1.824925 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): 5.8807809 2.2096571 1.8207246 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 219.5826992543 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) = -231.690632673 A.U. after 9 cycles Convg = 0.8721D-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= 1.69D+01 1.88D+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= 3.93D-01 1.07D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-03 1.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-05 8.39D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 2.74D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.32D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 7.48D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.05 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 -0.000585148 -0.000327792 0.000579010 2 6 0.000876104 0.000897931 0.000339269 3 6 0.000216190 0.000401902 -0.000854645 4 6 0.000877883 -0.001133832 0.000480616 5 6 -0.000803301 -0.000010534 0.000370966 6 6 -0.000546246 0.000240129 -0.000865486 7 1 -0.000075729 -0.000085561 0.000178537 8 1 0.000199047 0.000175374 0.000160832 9 1 -0.000178182 0.000056305 0.000169768 10 1 0.000030370 0.000000530 -0.000192233 11 1 -0.000157130 0.000111362 -0.000104811 12 1 -0.000138361 -0.000099507 -0.000031324 13 1 0.000128673 0.000092466 -0.000070712 14 1 -0.000104526 -0.000064800 -0.000207313 15 1 0.000195026 -0.000146653 -0.000097098 16 1 0.000065330 -0.000107318 0.000144623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133832 RMS 0.000410865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 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: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 15.29612 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945612 0.681037 0.487559 2 6 0 0.102520 1.555541 -0.408430 3 6 0 -1.025686 2.123880 -0.038809 4 6 0 -0.892572 -2.219711 0.366607 5 6 0 -0.243992 -1.367140 -0.397067 6 6 0 1.100145 -0.762922 -0.067965 7 1 0 1.934111 1.118655 0.599433 8 1 0 0.472985 1.698951 -1.409828 9 1 0 -0.695965 -1.026779 -1.310877 10 1 0 1.613641 -1.369219 0.669836 11 1 0 1.718201 -0.736405 -0.960466 12 1 0 0.491134 0.627574 1.469826 13 1 0 -1.599138 2.736994 -0.707788 14 1 0 -1.423382 1.997179 0.951214 15 1 0 -0.483252 -2.580120 1.293017 16 1 0 -1.861955 -2.594063 0.097482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509423 0.000000 3 C 2.498974 1.316236 0.000000 4 C 3.436261 3.980379 4.364500 0.000000 5 C 2.528388 2.943172 3.595360 1.315572 0.000000 6 C 1.554833 2.546850 3.585196 2.506393 1.509997 7 H 1.086810 2.135740 3.190334 4.380529 3.452002 8 H 2.204451 1.077316 2.075157 4.514020 3.307666 9 H 2.974186 2.849625 3.413725 2.067775 1.074790 10 H 2.164032 3.464154 4.435083 2.663905 2.142215 11 H 2.168597 2.858004 4.069348 3.282903 2.136691 12 H 1.083631 2.130725 2.610681 3.352427 2.829237 13 H 3.483039 2.093104 1.073447 5.120790 4.333230 14 H 2.749425 2.090945 1.074412 4.290185 3.811491 15 H 3.650419 4.510182 4.918903 1.075022 2.094027 16 H 4.331382 4.618909 4.793423 1.073439 2.089910 6 7 8 9 10 6 C 0.000000 7 H 2.163620 0.000000 8 H 2.873107 2.551228 0.000000 9 H 2.200105 3.894800 2.967463 0.000000 10 H 1.084262 2.509417 3.878113 3.061824 0.000000 11 H 1.085935 2.433341 2.771903 2.456685 1.751933 12 H 2.160827 1.755257 3.072554 3.446505 2.426352 13 H 4.465973 4.100207 2.421588 3.917323 5.392660 14 H 3.876219 3.488311 3.042971 3.845843 4.542611 15 H 2.767965 4.472767 5.150749 3.039470 2.500319 16 H 3.486329 5.333512 5.114088 2.408192 3.729290 11 12 13 14 15 11 H 0.000000 12 H 3.045069 0.000000 13 H 4.809686 3.682512 0.000000 14 H 4.582198 2.410425 1.824967 0.000000 15 H 3.650187 3.357081 5.789657 4.685333 0.000000 16 H 4.169852 4.218922 5.397935 4.690492 1.824917 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): 5.9060552 2.2022817 1.8175543 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 219.5515603296 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) = -231.690782735 A.U. after 9 cycles Convg = 0.8672D-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= 1.69D+01 1.88D+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= 3.92D-01 1.03D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-05 8.44D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.64D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-10 2.72D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-15 7.40D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 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 -0.000535493 -0.000282991 0.000518438 2 6 0.000828519 0.000862198 0.000318564 3 6 0.000217239 0.000394214 -0.000807413 4 6 0.000845136 -0.001123047 0.000419009 5 6 -0.000781857 -0.000012933 0.000382895 6 6 -0.000544366 0.000228665 -0.000784264 7 1 -0.000069286 -0.000080712 0.000160403 8 1 0.000184571 0.000165222 0.000155849 9 1 -0.000168786 0.000053750 0.000171105 10 1 0.000023284 0.000002682 -0.000176658 11 1 -0.000149755 0.000100760 -0.000094356 12 1 -0.000125499 -0.000086275 -0.000029563 13 1 0.000121571 0.000087330 -0.000064295 14 1 -0.000094026 -0.000058325 -0.000199816 15 1 0.000184213 -0.000143746 -0.000103230 16 1 0.000064537 -0.000106793 0.000133333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123047 RMS 0.000391371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 15.44161 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942146 0.679246 0.490731 2 6 0 0.107832 1.561005 -0.406275 3 6 0 -1.024227 2.126466 -0.044076 4 6 0 -0.887321 -2.227181 0.369190 5 6 0 -0.248802 -1.367038 -0.394540 6 6 0 1.096411 -0.761397 -0.072823 7 1 0 1.931046 1.113585 0.611531 8 1 0 0.488566 1.712187 -1.402674 9 1 0 -0.710388 -1.021013 -1.301366 10 1 0 1.616469 -1.370151 0.658346 11 1 0 1.708087 -0.728888 -0.969535 12 1 0 0.481175 0.620840 1.469673 13 1 0 -1.590601 2.744738 -0.714344 14 1 0 -1.432260 1.992238 0.940732 15 1 0 -0.467741 -2.593024 1.288867 16 1 0 -1.858124 -2.602708 0.106906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509370 0.000000 3 C 2.499417 1.316242 0.000000 4 C 3.436428 3.992747 4.375360 0.000000 5 C 2.527714 2.949705 3.595648 1.315613 0.000000 6 C 1.554620 2.545983 3.582971 2.505811 1.509933 7 H 1.086815 2.135468 3.192082 4.377515 3.452159 8 H 2.204016 1.077323 2.075080 4.533342 3.322901 9 H 2.972097 2.852629 3.403806 2.068067 1.074768 10 H 2.163986 3.464257 4.437679 2.662156 2.141918 11 H 2.168383 2.849857 4.058948 3.282257 2.137117 12 H 1.083620 2.131308 2.612390 3.345903 2.821315 13 H 3.483284 2.093037 1.073452 5.136986 4.336981 14 H 2.750318 2.090998 1.074408 4.292681 3.803716 15 H 3.651377 4.523357 4.935586 1.075033 2.094000 16 H 4.331288 4.633017 4.804505 1.073439 2.090035 6 7 8 9 10 6 C 0.000000 7 H 2.163449 0.000000 8 H 2.873430 2.548744 0.000000 9 H 2.200281 3.897801 2.986325 0.000000 10 H 1.084274 2.504015 3.875665 3.062128 0.000000 11 H 1.085954 2.438070 2.762913 2.458551 1.752030 12 H 2.160645 1.755372 3.072698 3.434263 2.431293 13 H 4.463694 4.101293 2.421341 3.911553 5.394616 14 H 3.873496 3.491737 3.042951 3.824628 4.547542 15 H 2.766881 4.466756 5.166601 3.039639 2.497380 16 H 3.485972 5.331349 5.138492 2.408793 3.727744 11 12 13 14 15 11 H 0.000000 12 H 3.045786 0.000000 13 H 4.797139 3.684173 0.000000 14 H 4.573338 2.412829 1.824995 0.000000 15 H 3.648234 3.355899 5.810799 4.698523 0.000000 16 H 4.169867 4.209598 5.416752 4.689365 1.824908 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): 5.9322159 2.1946812 1.8141552 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 219.5170224058 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) = -231.690924867 A.U. after 9 cycles Convg = 0.8620D-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= 1.69D+01 1.88D+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= 3.92D-01 9.99D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-05 8.49D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.58D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-10 2.70D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 7.32D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.08 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 -0.000487644 -0.000240239 0.000461936 2 6 0.000780140 0.000823634 0.000296538 3 6 0.000217840 0.000386754 -0.000760824 4 6 0.000812105 -0.001108878 0.000358775 5 6 -0.000759695 -0.000014152 0.000394534 6 6 -0.000539314 0.000217031 -0.000706029 7 1 -0.000062993 -0.000075608 0.000143320 8 1 0.000170256 0.000154619 0.000149834 9 1 -0.000159338 0.000051255 0.000172642 10 1 0.000016952 0.000004494 -0.000161650 11 1 -0.000142380 0.000090691 -0.000084554 12 1 -0.000113327 -0.000073875 -0.000027511 13 1 0.000114421 0.000082220 -0.000058397 14 1 -0.000083803 -0.000051637 -0.000191447 15 1 0.000173347 -0.000140529 -0.000109441 16 1 0.000063431 -0.000105780 0.000122275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108878 RMS 0.000372298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 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: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 15.58712 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938812 0.677644 0.493721 2 6 0 0.113111 1.566508 -0.404158 3 6 0 -1.022683 2.129153 -0.049320 4 6 0 -0.882015 -2.234985 0.371517 5 6 0 -0.253718 -1.366920 -0.391800 6 6 0 1.092521 -0.759870 -0.077427 7 1 0 1.928146 1.108556 0.622956 8 1 0 0.503877 1.725304 -1.395480 9 1 0 -0.724963 -1.015000 -1.291335 10 1 0 1.618913 -1.370915 0.647286 11 1 0 1.697896 -0.721735 -0.978209 12 1 0 0.471699 0.614722 1.469453 13 1 0 -1.582113 2.752477 -0.720748 14 1 0 -1.440815 1.987558 0.930202 15 1 0 -0.452132 -2.606520 1.284138 16 1 0 -1.854145 -2.611727 0.115982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509320 0.000000 3 C 2.499848 1.316248 0.000000 4 C 3.437113 4.005408 4.386638 0.000000 5 C 2.527156 2.956301 3.595988 1.315654 0.000000 6 C 1.554440 2.545198 3.580689 2.505255 1.509867 7 H 1.086816 2.135189 3.193896 4.374870 3.452280 8 H 2.203598 1.077327 2.075001 4.552676 3.338140 9 H 2.969784 2.855457 3.393662 2.068358 1.074749 10 H 2.163958 3.464308 4.440019 2.660320 2.141602 11 H 2.168190 2.842030 4.048698 3.281406 2.137507 12 H 1.083608 2.131877 2.614068 3.340484 2.813787 13 H 3.483523 2.092973 1.073457 5.153441 4.340768 14 H 2.751185 2.091049 1.074405 4.295841 3.795973 15 H 3.653111 4.536960 4.952802 1.075042 2.093978 16 H 4.331657 4.647396 4.816077 1.073438 2.090157 6 7 8 9 10 6 C 0.000000 7 H 2.163290 0.000000 8 H 2.873997 2.546175 0.000000 9 H 2.200435 3.900383 3.005023 0.000000 10 H 1.084285 2.498799 3.873342 3.062464 0.000000 11 H 1.085975 2.442685 2.754596 2.460549 1.752116 12 H 2.160500 1.755468 3.072828 3.421980 2.436147 13 H 4.461402 4.102430 2.421095 3.905657 5.396336 14 H 3.870590 3.495275 3.042927 3.803028 4.552067 15 H 2.765850 4.461466 5.182568 3.039809 2.494299 16 H 3.485630 5.329470 5.162812 2.409384 3.726128 11 12 13 14 15 11 H 0.000000 12 H 3.046428 0.000000 13 H 4.784861 3.685800 0.000000 14 H 4.564407 2.415198 1.825021 0.000000 15 H 3.645991 3.356219 5.832261 4.712570 0.000000 16 H 4.169691 4.201358 5.435881 4.689053 1.824899 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): 5.9592858 2.1868628 1.8105270 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 219.4791661782 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) = -231.691059320 A.U. after 9 cycles Convg = 0.8551D-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= 1.69D+01 1.88D+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= 3.92D-01 9.68D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-03 1.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 8.53D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.52D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 2.67D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 7.25D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.09 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 -0.000442056 -0.000199953 0.000409687 2 6 0.000731320 0.000782607 0.000273504 3 6 0.000218006 0.000379708 -0.000715098 4 6 0.000779157 -0.001091261 0.000300371 5 6 -0.000736872 -0.000014512 0.000405613 6 6 -0.000531307 0.000205345 -0.000631240 7 1 -0.000056929 -0.000070337 0.000127359 8 1 0.000156246 0.000143680 0.000142845 9 1 -0.000149835 0.000048725 0.000174368 10 1 0.000011358 0.000005989 -0.000147304 11 1 -0.000135057 0.000081213 -0.000075397 12 1 -0.000101895 -0.000062375 -0.000025246 13 1 0.000107311 0.000077195 -0.000053038 14 1 -0.000073970 -0.000044797 -0.000182262 15 1 0.000162468 -0.000136914 -0.000115707 16 1 0.000062056 -0.000104313 0.000111546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091261 RMS 0.000353739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 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: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14548 NET REACTION COORDINATE UP TO THIS POINT = 15.73260 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935616 0.676236 0.496530 2 6 0 0.118337 1.572024 -0.402096 3 6 0 -1.021054 2.131949 -0.054531 4 6 0 -0.876659 -2.243120 0.373566 5 6 0 -0.258734 -1.366779 -0.388832 6 6 0 1.088487 -0.758345 -0.081761 7 1 0 1.925421 1.103600 0.633695 8 1 0 0.518859 1.738222 -1.388299 9 1 0 -0.739681 -1.008716 -1.280756 10 1 0 1.620984 -1.371520 0.636682 11 1 0 1.687643 -0.714957 -0.986482 12 1 0 0.462718 0.609231 1.469184 13 1 0 -1.573695 2.760193 -0.727000 14 1 0 -1.449005 1.983201 0.919672 15 1 0 -0.436440 -2.620624 1.278791 16 1 0 -1.850031 -2.621102 0.124676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509274 0.000000 3 C 2.500265 1.316255 0.000000 4 C 3.438328 4.018332 4.398334 0.000000 5 C 2.526707 2.962925 3.596384 1.315696 0.000000 6 C 1.554289 2.544489 3.578366 2.504730 1.509797 7 H 1.086814 2.134908 3.195758 4.372625 3.452370 8 H 2.203198 1.077329 2.074919 4.571949 3.353299 9 H 2.967226 2.858052 3.383278 2.068646 1.074731 10 H 2.163949 3.464312 4.442120 2.658409 2.141271 11 H 2.168014 2.834522 4.038619 3.280344 2.137859 12 H 1.083595 2.132430 2.615713 3.336198 2.806658 13 H 3.483755 2.092912 1.073461 5.170130 4.344580 14 H 2.752022 2.091099 1.074402 4.299721 3.788310 15 H 3.655647 4.550984 4.970560 1.075051 2.093961 16 H 4.332499 4.662003 4.828127 1.073439 2.090273 6 7 8 9 10 6 C 0.000000 7 H 2.163140 0.000000 8 H 2.874781 2.543545 0.000000 9 H 2.200561 3.902533 3.023434 0.000000 10 H 1.084296 2.493774 3.871139 3.062831 0.000000 11 H 1.085998 2.447173 2.746926 2.462681 1.752192 12 H 2.160390 1.755546 3.072944 3.409646 2.440905 13 H 4.459109 4.103609 2.420852 3.899602 5.397838 14 H 3.867532 3.498890 3.042899 3.781083 4.556212 15 H 2.764884 4.456946 5.198605 3.039980 2.491095 16 H 3.485307 5.327902 5.186948 2.409959 3.724453 11 12 13 14 15 11 H 0.000000 12 H 3.047001 0.000000 13 H 4.772874 3.687389 0.000000 14 H 4.555441 2.417527 1.825046 0.000000 15 H 3.643453 3.358079 5.854036 4.727521 0.000000 16 H 4.169317 4.194230 5.455277 4.689611 1.824890 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): 5.9872678 2.1788407 1.8066738 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 219.4381409261 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) = -231.691186300 A.U. after 9 cycles Convg = 0.8456D-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= 1.69D+01 1.87D+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= 3.91D-01 9.42D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-03 1.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 8.56D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-10 2.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 7.18D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.11 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 -0.000399164 -0.000162508 0.000361795 2 6 0.000682453 0.000739565 0.000249811 3 6 0.000217747 0.000373244 -0.000670458 4 6 0.000746572 -0.001070246 0.000244276 5 6 -0.000713384 -0.000014323 0.000415841 6 6 -0.000520641 0.000193729 -0.000560309 7 1 -0.000051132 -0.000064968 0.000112578 8 1 0.000142714 0.000132555 0.000134881 9 1 -0.000140311 0.000046098 0.000176167 10 1 0.000006500 0.000007174 -0.000133672 11 1 -0.000127815 0.000072371 -0.000066917 12 1 -0.000091256 -0.000051833 -0.000022818 13 1 0.000100313 0.000072336 -0.000048254 14 1 -0.000064678 -0.000037893 -0.000172253 15 1 0.000151648 -0.000132860 -0.000121896 16 1 0.000060435 -0.000102441 0.000101227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070246 RMS 0.000335779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 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: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14554 NET REACTION COORDINATE UP TO THIS POINT = 15.87814 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932559 0.675027 0.499163 2 6 0 0.123496 1.577534 -0.400104 3 6 0 -1.019334 2.134865 -0.059704 4 6 0 -0.871253 -2.251588 0.375321 5 6 0 -0.263849 -1.366606 -0.385621 6 6 0 1.084317 -0.756824 -0.085817 7 1 0 1.922871 1.098741 0.643752 8 1 0 0.533468 1.750869 -1.381181 9 1 0 -0.754544 -1.002137 -1.269587 10 1 0 1.622700 -1.371971 0.626543 11 1 0 1.677335 -0.708555 -0.994356 12 1 0 0.454227 0.604371 1.468884 13 1 0 -1.565358 2.767880 -0.733111 14 1 0 -1.456793 1.979230 0.909181 15 1 0 -0.420661 -2.635355 1.272783 16 1 0 -1.845789 -2.630822 0.132967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509233 0.000000 3 C 2.500669 1.316263 0.000000 4 C 3.440080 4.031499 4.410459 0.000000 5 C 2.526361 2.969546 3.596843 1.315738 0.000000 6 C 1.554165 2.543851 3.576017 2.504241 1.509724 7 H 1.086810 2.134626 3.197651 4.370800 3.452432 8 H 2.202817 1.077327 2.074836 4.591100 3.368309 9 H 2.964402 2.860360 3.372642 2.068929 1.074716 10 H 2.163960 3.464275 4.444005 2.656434 2.140928 11 H 2.167853 2.827322 4.028726 3.279065 2.138172 12 H 1.083583 2.132966 2.617322 3.333059 2.799924 13 H 3.483980 2.092855 1.073464 5.187047 4.348407 14 H 2.752828 2.091148 1.074398 4.304379 3.780773 15 H 3.659006 4.565424 4.988881 1.075058 2.093948 16 H 4.333815 4.676804 4.840653 1.073440 2.090385 6 7 8 9 10 6 C 0.000000 7 H 2.162999 0.000000 8 H 2.875748 2.540879 0.000000 9 H 2.200660 3.904243 3.041459 0.000000 10 H 1.084306 2.488939 3.869046 3.063230 0.000000 11 H 1.086022 2.451531 2.739860 2.464950 1.752261 12 H 2.160315 1.755608 3.073045 3.397237 2.445567 13 H 4.456826 4.104816 2.420614 3.893360 5.399142 14 H 3.864356 3.502548 3.042868 3.758821 4.560012 15 H 2.763988 4.453235 5.214677 3.040152 2.487789 16 H 3.485004 5.326663 5.210827 2.410515 3.722732 11 12 13 14 15 11 H 0.000000 12 H 3.047510 0.000000 13 H 4.761187 3.688939 0.000000 14 H 4.546470 2.419814 1.825069 0.000000 15 H 3.640613 3.361505 5.876128 4.743434 0.000000 16 H 4.168736 4.188224 5.474916 4.691098 1.824881 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): 6.0161908 2.1706214 1.8025981 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 219.3940661867 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) = -231.691306177 A.U. after 9 cycles Convg = 0.8353D-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= 1.69D+01 1.87D+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= 3.91D-01 9.23D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-03 1.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 8.59D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.48D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-10 2.63D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 7.12D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.12 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 -0.000359226 -0.000128109 0.000318221 2 6 0.000633869 0.000695009 0.000225727 3 6 0.000217057 0.000367472 -0.000626987 4 6 0.000714655 -0.001045828 0.000190834 5 6 -0.000689344 -0.000014043 0.000424985 6 6 -0.000507554 0.000182243 -0.000493508 7 1 -0.000045701 -0.000059601 0.000098986 8 1 0.000129725 0.000121352 0.000126163 9 1 -0.000130710 0.000043224 0.000178091 10 1 0.000002310 0.000008109 -0.000120842 11 1 -0.000120722 0.000064183 -0.000059041 12 1 -0.000081414 -0.000042253 -0.000020345 13 1 0.000093511 0.000067663 -0.000043983 14 1 -0.000055959 -0.000030978 -0.000161633 15 1 0.000140859 -0.000128241 -0.000128062 16 1 0.000058644 -0.000100204 0.000091394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045828 RMS 0.000318470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 16.02364 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929643 0.674020 0.501622 2 6 0 0.128564 1.583006 -0.398203 3 6 0 -1.017521 2.137913 -0.064826 4 6 0 -0.865807 -2.260374 0.376762 5 6 0 -0.269049 -1.366398 -0.382161 6 6 0 1.080027 -0.755310 -0.089580 7 1 0 1.920499 1.094011 0.653122 8 1 0 0.547639 1.763157 -1.374189 9 1 0 -0.769529 -0.995257 -1.257811 10 1 0 1.624078 -1.372277 0.616890 11 1 0 1.666992 -0.702535 -1.001823 12 1 0 0.446231 0.600146 1.468568 13 1 0 -1.557119 2.775522 -0.739082 14 1 0 -1.464136 1.975712 0.898788 15 1 0 -0.404820 -2.650705 1.266085 16 1 0 -1.841430 -2.640859 0.140825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509195 0.000000 3 C 2.501058 1.316272 0.000000 4 C 3.442368 4.044863 4.423002 0.000000 5 C 2.526112 2.976128 3.597376 1.315780 0.000000 6 C 1.554066 2.543277 3.573663 2.503790 1.509649 7 H 1.086804 2.134346 3.199554 4.369414 3.452470 8 H 2.202456 1.077323 2.074753 4.610039 3.383077 9 H 2.961296 2.862331 3.361766 2.069207 1.074704 10 H 2.163991 3.464199 4.445696 2.654412 2.140576 11 H 2.167703 2.820429 4.019045 3.277564 2.138445 12 H 1.083572 2.133486 2.618892 3.331074 2.793585 13 H 3.484199 2.092801 1.073467 5.204158 4.352243 14 H 2.753601 2.091195 1.074395 4.309864 3.773429 15 H 3.663194 4.580247 5.007753 1.075064 2.093942 16 H 4.335601 4.691744 4.853636 1.073441 2.090490 6 7 8 9 10 6 C 0.000000 7 H 2.162866 0.000000 8 H 2.876862 2.538206 0.000000 9 H 2.200727 3.905504 3.058974 0.000000 10 H 1.084315 2.484302 3.867048 3.063658 0.000000 11 H 1.086048 2.455746 2.733358 2.467357 1.752321 12 H 2.160274 1.755654 3.073132 3.384749 2.450128 13 H 4.454568 4.106037 2.420382 3.886921 5.400269 14 H 3.861104 3.506209 3.042834 3.736316 4.563503 15 H 2.763172 4.450363 5.230717 3.040324 2.484403 16 H 3.484723 5.325769 5.234336 2.411049 3.720978 11 12 13 14 15 11 H 0.000000 12 H 3.047961 0.000000 13 H 4.749822 3.690446 0.000000 14 H 4.537543 2.422052 1.825091 0.000000 15 H 3.637468 3.366499 5.898510 4.760335 0.000000 16 H 4.167945 4.183349 5.494747 4.693569 1.824871 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): 6.0460407 2.1622239 1.7983097 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 219.3471630047 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) = -231.691419174 A.U. after 9 cycles Convg = 0.8238D-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= 1.69D+01 1.86D+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= 3.90D-01 9.10D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-03 1.36D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 8.62D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 2.63D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-15 7.07D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.14 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 -0.000322533 -0.000096970 0.000278890 2 6 0.000585969 0.000649483 0.000201611 3 6 0.000215937 0.000362481 -0.000584859 4 6 0.000683499 -0.001018234 0.000140474 5 6 -0.000664673 -0.000013939 0.000432752 6 6 -0.000492415 0.000170984 -0.000431085 7 1 -0.000040626 -0.000054286 0.000086600 8 1 0.000117450 0.000110244 0.000116681 9 1 -0.000121113 0.000040100 0.000179888 10 1 -0.000001208 0.000008791 -0.000108808 11 1 -0.000113778 0.000056664 -0.000051817 12 1 -0.000072400 -0.000033660 -0.000017850 13 1 0.000086954 0.000063259 -0.000040255 14 1 -0.000047958 -0.000024161 -0.000150375 15 1 0.000130204 -0.000123092 -0.000133936 16 1 0.000056689 -0.000097665 0.000082089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018234 RMS 0.000301855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 16.16913 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926863 0.673213 0.503915 2 6 0 0.133523 1.588418 -0.396409 3 6 0 -1.015613 2.141106 -0.069886 4 6 0 -0.860323 -2.269468 0.377877 5 6 0 -0.274326 -1.366153 -0.378442 6 6 0 1.075631 -0.753808 -0.093043 7 1 0 1.918302 1.089434 0.661815 8 1 0 0.561326 1.775009 -1.367379 9 1 0 -0.784622 -0.988073 -1.245403 10 1 0 1.625136 -1.372445 0.607734 11 1 0 1.656626 -0.696896 -1.008886 12 1 0 0.438722 0.596548 1.468250 13 1 0 -1.548989 2.783115 -0.744921 14 1 0 -1.471001 1.972715 0.888543 15 1 0 -0.388925 -2.666666 1.258665 16 1 0 -1.836963 -2.651196 0.148232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509163 0.000000 3 C 2.501434 1.316281 0.000000 4 C 3.445184 4.058391 4.435964 0.000000 5 C 2.525950 2.982643 3.597997 1.315822 0.000000 6 C 1.553988 2.542758 3.571325 2.503379 1.509571 7 H 1.086795 2.134070 3.201445 4.368478 3.452486 8 H 2.202115 1.077317 2.074669 4.628692 3.397530 9 H 2.957899 2.863929 3.350666 2.069479 1.074695 10 H 2.164043 3.464091 4.447220 2.652356 2.140220 11 H 2.167560 2.813828 4.009593 3.275840 2.138678 12 H 1.083560 2.133989 2.620422 3.330237 2.787634 13 H 3.484411 2.092752 1.073470 5.221449 4.356088 14 H 2.754342 2.091240 1.074392 4.316228 3.766341 15 H 3.668206 4.595429 5.027172 1.075068 2.093941 16 H 4.337850 4.706780 4.867068 1.073443 2.090587 6 7 8 9 10 6 C 0.000000 7 H 2.162740 0.000000 8 H 2.878082 2.535552 0.000000 9 H 2.200762 3.906317 3.075886 0.000000 10 H 1.084323 2.479863 3.865130 3.064114 0.000000 11 H 1.086076 2.459814 2.727364 2.469903 1.752374 12 H 2.160267 1.755686 3.073206 3.372167 2.454588 13 H 4.452347 4.107258 2.420157 3.880284 5.401243 14 H 3.857820 3.509838 3.042798 3.713638 4.566730 15 H 2.762439 4.448349 5.246671 3.040495 2.480960 16 H 3.484465 5.325232 5.257390 2.411559 3.719204 11 12 13 14 15 11 H 0.000000 12 H 3.048359 0.000000 13 H 4.738789 3.691910 0.000000 14 H 4.528699 2.424240 1.825111 0.000000 15 H 3.634015 3.373053 5.921167 4.778257 0.000000 16 H 4.166939 4.179597 5.514742 4.697078 1.824861 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): 6.0768266 2.1536590 1.7938159 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 219.2975964609 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) = -231.691525647 A.U. after 9 cycles Convg = 0.8140D-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= 1.69D+01 1.83D+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= 3.89D-01 9.03D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-03 1.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 8.63D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-10 2.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.38D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 7.09D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.16 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 -0.000289180 -0.000069136 0.000243609 2 6 0.000539071 0.000603557 0.000177717 3 6 0.000214371 0.000358274 -0.000544105 4 6 0.000653290 -0.000987576 0.000093465 5 6 -0.000639485 -0.000014430 0.000438941 6 6 -0.000475496 0.000159985 -0.000373172 7 1 -0.000035977 -0.000049108 0.000075389 8 1 0.000105915 0.000099337 0.000106705 9 1 -0.000111479 0.000036605 0.000181566 10 1 -0.000004130 0.000009277 -0.000097618 11 1 -0.000107034 0.000049802 -0.000045174 12 1 -0.000064192 -0.000026021 -0.000015435 13 1 0.000080704 0.000059128 -0.000036981 14 1 -0.000040666 -0.000017501 -0.000138737 15 1 0.000119651 -0.000117326 -0.000139530 16 1 0.000054637 -0.000094868 0.000073358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987576 RMS 0.000285953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 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: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14548 NET REACTION COORDINATE UP TO THIS POINT = 16.31461 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924216 0.672604 0.506046 2 6 0 0.138356 1.593743 -0.394739 3 6 0 -1.013607 2.144459 -0.074872 4 6 0 -0.854806 -2.278855 0.378651 5 6 0 -0.279668 -1.365873 -0.374460 6 6 0 1.071142 -0.752320 -0.096201 7 1 0 1.916270 1.085032 0.669843 8 1 0 0.574479 1.786347 -1.360811 9 1 0 -0.799799 -0.980595 -1.232352 10 1 0 1.625899 -1.372483 0.599081 11 1 0 1.646256 -0.691633 -1.015542 12 1 0 0.431686 0.593566 1.467944 13 1 0 -1.540976 2.790656 -0.750633 14 1 0 -1.477358 1.970305 0.878500 15 1 0 -0.372993 -2.683213 1.250505 16 1 0 -1.832398 -2.661808 0.155170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509135 0.000000 3 C 2.501795 1.316290 0.000000 4 C 3.448515 4.072041 4.449338 0.000000 5 C 2.525868 2.989060 3.598729 1.315863 0.000000 6 C 1.553929 2.542288 3.569028 2.503011 1.509490 7 H 1.086784 2.133800 3.203305 4.367996 3.452484 8 H 2.201794 1.077310 2.074585 4.646983 3.411589 9 H 2.954204 2.865126 3.339377 2.069742 1.074688 10 H 2.164115 3.463951 4.448605 2.650282 2.139862 11 H 2.167421 2.807509 4.000394 3.273890 2.138870 12 H 1.083550 2.134475 2.621911 3.330529 2.782063 13 H 3.484618 2.092705 1.073472 5.238898 4.359947 14 H 2.755051 2.091283 1.074390 4.323514 3.759581 15 H 3.674027 4.610928 5.047121 1.075071 2.093945 16 H 4.340545 4.721862 4.880937 1.073445 2.090676 6 7 8 9 10 6 C 0.000000 7 H 2.162620 0.000000 8 H 2.879365 2.532943 0.000000 9 H 2.200765 3.906686 3.092105 0.000000 10 H 1.084331 2.475622 3.863271 3.064593 0.000000 11 H 1.086107 2.463731 2.721819 2.472588 1.752421 12 H 2.160292 1.755704 3.073267 3.359485 2.458947 13 H 4.450182 4.108462 2.419939 3.873465 5.402088 14 H 3.854552 3.513397 3.042761 3.690880 4.569738 15 H 2.761791 4.447197 5.262475 3.040666 2.477485 16 H 3.484232 5.325055 5.279899 2.412043 3.717423 11 12 13 14 15 11 H 0.000000 12 H 3.048709 0.000000 13 H 4.728103 3.693329 0.000000 14 H 4.519986 2.426376 1.825130 0.000000 15 H 3.630252 3.381135 5.944071 4.797211 0.000000 16 H 4.165716 4.176950 5.534868 4.701673 1.824851 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): 6.1085429 2.1449405 1.7891272 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 219.2455582825 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) = -231.691625914 A.U. after 9 cycles Convg = 0.8070D-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= 1.69D+01 1.80D+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= 3.89D-01 9.00D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-03 1.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 8.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-10 2.67D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 7.14D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 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 -0.000259218 -0.000044610 0.000212145 2 6 0.000493483 0.000557773 0.000154323 3 6 0.000212351 0.000354805 -0.000504783 4 6 0.000624046 -0.000954098 0.000050075 5 6 -0.000613778 -0.000015768 0.000443340 6 6 -0.000457118 0.000149285 -0.000319827 7 1 -0.000031761 -0.000044119 0.000065317 8 1 0.000095179 0.000088755 0.000096384 9 1 -0.000101848 0.000032719 0.000182958 10 1 -0.000006497 0.000009593 -0.000087263 11 1 -0.000100502 0.000043579 -0.000039098 12 1 -0.000056778 -0.000019307 -0.000013145 13 1 0.000074793 0.000055297 -0.000034119 14 1 -0.000034116 -0.000011078 -0.000126850 15 1 0.000109247 -0.000110961 -0.000144674 16 1 0.000052517 -0.000091866 0.000065218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954098 RMS 0.000270761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14547 NET REACTION COORDINATE UP TO THIS POINT = 16.46008 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921692 0.672187 0.508023 2 6 0 0.143042 1.598958 -0.393208 3 6 0 -1.011501 2.147987 -0.079772 4 6 0 -0.849260 -2.288514 0.379077 5 6 0 -0.285058 -1.365560 -0.370213 6 6 0 1.066575 -0.750850 -0.099047 7 1 0 1.914395 1.080826 0.677223 8 1 0 0.587058 1.797099 -1.354544 9 1 0 -0.815031 -0.972846 -1.218653 10 1 0 1.626388 -1.372397 0.590938 11 1 0 1.635897 -0.686741 -1.021795 12 1 0 0.425106 0.591186 1.467659 13 1 0 -1.533086 2.798145 -0.756225 14 1 0 -1.483179 1.968544 0.868716 15 1 0 -0.357043 -2.700310 1.241590 16 1 0 -1.827742 -2.672672 0.161626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509111 0.000000 3 C 2.502144 1.316300 0.000000 4 C 3.452340 4.085771 4.463116 0.000000 5 C 2.525859 2.995357 3.599596 1.315904 0.000000 6 C 1.553886 2.541858 3.566795 2.502686 1.509408 7 H 1.086771 2.133536 3.205112 4.367966 3.452466 8 H 2.201491 1.077301 2.074501 4.664835 3.425187 9 H 2.950213 2.865910 3.327950 2.069998 1.074684 10 H 2.164208 3.463785 4.449878 2.648204 2.139505 11 H 2.167284 2.801456 3.991466 3.271715 2.139023 12 H 1.083540 2.134945 2.623358 3.331920 2.776862 13 H 3.484818 2.092663 1.073474 5.256484 4.363831 14 H 2.755730 2.091325 1.074388 4.331759 3.753224 15 H 3.680628 4.626700 5.067572 1.075073 2.093955 16 H 4.343670 4.736946 4.895230 1.073447 2.090758 6 7 8 9 10 6 C 0.000000 7 H 2.162506 0.000000 8 H 2.880669 2.530405 0.000000 9 H 2.200736 3.906620 3.107558 0.000000 10 H 1.084338 2.471578 3.861452 3.065091 0.000000 11 H 1.086140 2.467492 2.716661 2.475410 1.752462 12 H 2.160350 1.755710 3.073318 3.346701 2.463205 13 H 4.448088 4.109633 2.419729 3.866499 5.402827 14 H 3.851352 3.516848 3.042722 3.668147 4.572576 15 H 2.761229 4.446900 5.278061 3.040835 2.474004 16 H 3.484024 5.325239 5.301781 2.412501 3.715647 11 12 13 14 15 11 H 0.000000 12 H 3.049015 0.000000 13 H 4.717776 3.694705 0.000000 14 H 4.511452 2.428456 1.825147 0.000000 15 H 3.626179 3.390694 5.967189 4.817199 0.000000 16 H 4.164276 4.175382 5.555098 4.707397 1.824840 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): 6.1411802 2.1360810 1.7842548 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 219.1912246991 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) = -231.691720295 A.U. after 9 cycles Convg = 0.8041D-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= 1.69D+01 1.70D+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= 3.88D-01 9.01D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-03 1.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 8.64D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.48D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-10 2.68D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 7.20D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.20 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 -0.000232600 -0.000023320 0.000184221 2 6 0.000449466 0.000512643 0.000131673 3 6 0.000209865 0.000351957 -0.000466922 4 6 0.000595768 -0.000918048 0.000010502 5 6 -0.000587590 -0.000018160 0.000445775 6 6 -0.000437572 0.000138905 -0.000271047 7 1 -0.000027985 -0.000039367 0.000056330 8 1 0.000085257 0.000078596 0.000085922 9 1 -0.000092251 0.000028430 0.000183941 10 1 -0.000008364 0.000009771 -0.000077734 11 1 -0.000094197 0.000037965 -0.000033559 12 1 -0.000050127 -0.000013471 -0.000011028 13 1 0.000069245 0.000051772 -0.000031605 14 1 -0.000028293 -0.000004956 -0.000114904 15 1 0.000099017 -0.000104019 -0.000149241 16 1 0.000050361 -0.000088698 0.000057677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918048 RMS 0.000256262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 16.60559 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919283 0.671957 0.509854 2 6 0 0.147567 1.604041 -0.391831 3 6 0 -1.009295 2.151705 -0.084575 4 6 0 -0.843688 -2.298426 0.379149 5 6 0 -0.290483 -1.365225 -0.365702 6 6 0 1.061945 -0.749402 -0.101582 7 1 0 1.912660 1.076831 0.683981 8 1 0 0.599027 1.807205 -1.348630 9 1 0 -0.830291 -0.964856 -1.204305 10 1 0 1.626628 -1.372195 0.583302 11 1 0 1.625563 -0.682210 -1.027648 12 1 0 0.418957 0.589385 1.467402 13 1 0 -1.525321 2.805588 -0.761703 14 1 0 -1.488447 1.967490 0.859239 15 1 0 -0.341090 -2.717913 1.231915 16 1 0 -1.822999 -2.683770 0.167593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509093 0.000000 3 C 2.502481 1.316310 0.000000 4 C 3.456636 4.099543 4.477291 0.000000 5 C 2.525914 3.001518 3.600627 1.315943 0.000000 6 C 1.553856 2.541461 3.564652 2.502402 1.509323 7 H 1.086758 2.133279 3.206845 4.368379 3.452435 8 H 2.201207 1.077291 2.074419 4.682185 3.438267 9 H 2.945931 2.866279 3.316443 2.070246 1.074683 10 H 2.164322 3.463595 4.451069 2.646138 2.139152 11 H 2.167144 2.795654 3.982830 3.269317 2.139138 12 H 1.083532 2.135398 2.624762 3.334370 2.772016 13 H 3.485014 2.092624 1.073475 5.274195 4.367759 14 H 2.756381 2.091366 1.074386 4.340996 3.747344 15 H 3.687972 4.642696 5.088499 1.075073 2.093969 16 H 4.347201 4.751990 4.909941 1.073450 2.090831 6 7 8 9 10 6 C 0.000000 7 H 2.162395 0.000000 8 H 2.881954 2.527961 0.000000 9 H 2.200677 3.906136 3.122196 0.000000 10 H 1.084345 2.467727 3.859651 3.065602 0.000000 11 H 1.086176 2.471098 2.711824 2.478369 1.752496 12 H 2.160438 1.755705 3.073360 3.333813 2.467366 13 H 4.446084 4.110757 2.419526 3.859432 5.403489 14 H 3.848269 3.520159 3.042684 3.645551 4.575295 15 H 2.760753 4.447438 5.293366 3.041002 2.470541 16 H 3.483840 5.325779 5.322969 2.412932 3.713889 11 12 13 14 15 11 H 0.000000 12 H 3.049283 0.000000 13 H 4.707816 3.696036 0.000000 14 H 4.503144 2.430478 1.825163 0.000000 15 H 3.621800 3.401669 5.990491 4.838215 0.000000 16 H 4.162622 4.174855 5.575415 4.714289 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1747348 2.1270894 1.7792089 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 219.1347345303 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) = -231.691809124 A.U. after 9 cycles Convg = 0.8058D-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= 1.69D+01 1.79D+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 9.04D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-03 1.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 8.62D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-10 2.69D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 7.24D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.23 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 -0.000209187 -0.000005129 0.000159528 2 6 0.000407220 0.000468616 0.000109974 3 6 0.000206903 0.000349550 -0.000430522 4 6 0.000568430 -0.000879649 -0.000025136 5 6 -0.000560992 -0.000021752 0.000446121 6 6 -0.000417113 0.000128853 -0.000226756 7 1 -0.000024653 -0.000034890 0.000048359 8 1 0.000076121 0.000068930 0.000075539 9 1 -0.000082706 0.000023728 0.000184430 10 1 -0.000009792 0.000009842 -0.000069013 11 1 -0.000088130 0.000032923 -0.000028513 12 1 -0.000044196 -0.000008453 -0.000009124 13 1 0.000064071 0.000048535 -0.000029365 14 1 -0.000023148 0.000000812 -0.000103103 15 1 0.000088971 -0.000096518 -0.000153152 16 1 0.000048201 -0.000085398 0.000050734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879649 RMS 0.000242417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 16.75110 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916975 0.671904 0.511544 2 6 0 0.151913 1.608973 -0.390621 3 6 0 -1.006987 2.155629 -0.089267 4 6 0 -0.838097 -2.308565 0.378866 5 6 0 -0.295923 -1.364876 -0.360934 6 6 0 1.057268 -0.747980 -0.103805 7 1 0 1.911051 1.073061 0.690141 8 1 0 0.610355 1.816605 -1.343120 9 1 0 -0.845539 -0.956671 -1.189328 10 1 0 1.626645 -1.371881 0.576175 11 1 0 1.615273 -0.678030 -1.033105 12 1 0 0.413215 0.588140 1.467178 13 1 0 -1.517681 2.812992 -0.767069 14 1 0 -1.493144 1.967198 0.850121 15 1 0 -0.325162 -2.735961 1.221487 16 1 0 -1.818178 -2.695074 0.173065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509078 0.000000 3 C 2.502807 1.316320 0.000000 4 C 3.461369 4.113311 4.491847 0.000000 5 C 2.526027 3.007526 3.601856 1.315981 0.000000 6 C 1.553836 2.541093 3.562625 2.502160 1.509238 7 H 1.086743 2.133029 3.208485 4.369222 3.452394 8 H 2.200939 1.077281 2.074338 4.698965 3.450775 9 H 2.941374 2.866247 3.304937 2.070485 1.074685 10 H 2.164456 3.463383 4.452208 2.644099 2.138805 11 H 2.166999 2.790088 3.974507 3.266701 2.139215 12 H 1.083525 2.135836 2.626122 3.337828 2.767515 13 H 3.485206 2.092587 1.073476 5.292008 4.371753 14 H 2.757007 2.091406 1.074386 4.351242 3.742019 15 H 3.696008 4.658857 5.109855 1.075072 2.093988 16 H 4.351112 4.766951 4.925055 1.073453 2.090895 6 7 8 9 10 6 C 0.000000 7 H 2.162287 0.000000 8 H 2.883180 2.525632 0.000000 9 H 2.200588 3.905253 3.135974 0.000000 10 H 1.084351 2.464065 3.857847 3.066121 0.000000 11 H 1.086214 2.474546 2.707245 2.481460 1.752524 12 H 2.160557 1.755690 3.073396 3.320832 2.471433 13 H 4.444187 4.111815 2.419331 3.852329 5.404096 14 H 3.845356 3.523296 3.042645 3.623224 4.577944 15 H 2.760359 4.448778 5.308320 3.041167 2.467122 16 H 3.483680 5.326664 5.343391 2.413335 3.712161 11 12 13 14 15 11 H 0.000000 12 H 3.049515 0.000000 13 H 4.698236 3.697321 0.000000 14 H 4.495111 2.432440 1.825178 0.000000 15 H 3.617120 3.413973 6.013929 4.860226 0.000000 16 H 4.160757 4.175324 5.595797 4.722375 1.824817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2091789 2.1179792 1.7740036 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 219.0762478458 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) = -231.691892660 A.U. after 9 cycles Convg = 0.8106D-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= 1.69D+01 1.87D+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= 3.86D-01 9.11D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-03 1.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 8.60D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-10 2.68D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 7.59D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.25 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 -0.000188803 0.000010115 0.000137773 2 6 0.000366920 0.000426080 0.000089435 3 6 0.000203459 0.000347357 -0.000395615 4 6 0.000541889 -0.000839237 -0.000056722 5 6 -0.000533974 -0.000026493 0.000444244 6 6 -0.000396000 0.000119140 -0.000186844 7 1 -0.000021733 -0.000030709 0.000041338 8 1 0.000067761 0.000059827 0.000065388 9 1 -0.000073310 0.000018705 0.000184222 10 1 -0.000010821 0.000009820 -0.000061058 11 1 -0.000082294 0.000028414 -0.000023952 12 1 -0.000038943 -0.000004200 -0.000007442 13 1 0.000059266 0.000045582 -0.000027358 14 1 -0.000018649 0.000006170 -0.000091586 15 1 0.000079188 -0.000088577 -0.000156196 16 1 0.000046043 -0.000081995 0.000044372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839237 RMS 0.000229179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14550 NET REACTION COORDINATE UP TO THIS POINT = 16.89660 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914755 0.672018 0.513101 2 6 0 0.156067 1.613735 -0.389589 3 6 0 -1.004578 2.159771 -0.093836 4 6 0 -0.832492 -2.318900 0.378231 5 6 0 -0.301360 -1.364528 -0.355917 6 6 0 1.052558 -0.746587 -0.105720 7 1 0 1.909547 1.069526 0.695732 8 1 0 0.621016 1.825251 -1.338058 9 1 0 -0.860737 -0.948341 -1.173745 10 1 0 1.626463 -1.371463 0.569552 11 1 0 1.605047 -0.674190 -1.038171 12 1 0 0.407848 0.587420 1.466989 13 1 0 -1.510166 2.820367 -0.772324 14 1 0 -1.497260 1.967711 0.841408 15 1 0 -0.309284 -2.754386 1.210324 16 1 0 -1.813284 -2.706561 0.178042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509068 0.000000 3 C 2.503123 1.316330 0.000000 4 C 3.466505 4.127034 4.506768 0.000000 5 C 2.526192 3.013374 3.603316 1.316017 0.000000 6 C 1.553824 2.540747 3.560740 2.501957 1.509153 7 H 1.086728 2.132786 3.210013 4.370472 3.452346 8 H 2.200686 1.077270 2.074259 4.715117 3.462668 9 H 2.936560 2.865837 3.293517 2.070715 1.074689 10 H 2.164609 3.463152 4.453322 2.642102 2.138467 11 H 2.166846 2.784744 3.966516 3.263872 2.139257 12 H 1.083519 2.136257 2.627435 3.342235 2.763342 13 H 3.485393 2.092554 1.073477 5.309905 4.375838 14 H 2.757612 2.091445 1.074386 4.362509 3.737322 15 H 3.704678 4.675120 5.131589 1.075069 2.094010 16 H 4.355372 4.781789 4.940558 1.073457 2.090952 6 7 8 9 10 6 C 0.000000 7 H 2.162180 0.000000 8 H 2.884309 2.523437 0.000000 9 H 2.200473 3.903999 3.148873 0.000000 10 H 1.084356 2.460587 3.856019 3.066640 0.000000 11 H 1.086255 2.477839 2.702861 2.484678 1.752546 12 H 2.160703 1.755666 3.073427 3.307770 2.475407 13 H 4.442419 4.112794 2.419142 3.845265 5.404675 14 H 3.842660 3.526229 3.042608 3.601300 4.580572 15 H 2.760043 4.450879 5.322855 3.041329 2.463774 16 H 3.483543 5.327881 5.362993 2.413713 3.710476 11 12 13 14 15 11 H 0.000000 12 H 3.049716 0.000000 13 H 4.689047 3.698561 0.000000 14 H 4.487401 2.434336 1.825191 0.000000 15 H 3.612146 3.427509 6.037457 4.883194 0.000000 16 H 4.158688 4.176736 5.616228 4.731675 1.824804 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): 6.2444858 2.1087612 1.7686524 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 219.0158879270 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) = -231.691971160 A.U. after 9 cycles Convg = 0.8165D-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 1.89D+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= 3.85D-01 9.19D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-03 1.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-05 8.56D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-10 2.67D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 1.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 7.78D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.27 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 -0.000171195 0.000022611 0.000118659 2 6 0.000328678 0.000385353 0.000070217 3 6 0.000199531 0.000345099 -0.000362204 4 6 0.000516059 -0.000797071 -0.000084232 5 6 -0.000506620 -0.000032324 0.000440082 6 6 -0.000374437 0.000109767 -0.000151161 7 1 -0.000019208 -0.000026843 0.000035188 8 1 0.000060115 0.000051324 0.000055663 9 1 -0.000064105 0.000013418 0.000183243 10 1 -0.000011508 0.000009728 -0.000053835 11 1 -0.000076690 0.000024396 -0.000019838 12 1 -0.000034315 -0.000000645 -0.000005998 13 1 0.000054816 0.000042880 -0.000025523 14 1 -0.000014720 0.000011081 -0.000080536 15 1 0.000069695 -0.000080269 -0.000158299 16 1 0.000043904 -0.000078504 0.000038573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797071 RMS 0.000216491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14547 NET REACTION COORDINATE UP TO THIS POINT = 17.04207 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912610 0.672287 0.514532 2 6 0 0.160016 1.618313 -0.388742 3 6 0 -1.002069 2.164146 -0.098271 4 6 0 -0.826877 -2.329404 0.377248 5 6 0 -0.306775 -1.364195 -0.350664 6 6 0 1.047831 -0.745228 -0.107331 7 1 0 1.908130 1.066233 0.700787 8 1 0 0.630994 1.833107 -1.333482 9 1 0 -0.875843 -0.939926 -1.157589 10 1 0 1.626109 -1.370945 0.563423 11 1 0 1.594899 -0.670677 -1.042854 12 1 0 0.402824 0.587195 1.466836 13 1 0 -1.502772 2.827726 -0.777470 14 1 0 -1.500791 1.969066 0.833141 15 1 0 -0.293480 -2.773112 1.198452 16 1 0 -1.808321 -2.718209 0.182526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509061 0.000000 3 C 2.503431 1.316340 0.000000 4 C 3.472004 4.140673 4.522036 0.000000 5 C 2.526405 3.019056 3.605042 1.316051 0.000000 6 C 1.553818 2.540420 3.559022 2.501792 1.509069 7 H 1.086713 2.132549 3.211412 4.372104 3.452294 8 H 2.200447 1.077260 2.074181 4.730591 3.473915 9 H 2.931516 2.865085 3.282278 2.070936 1.074696 10 H 2.164780 3.462905 4.454439 2.640160 2.138140 11 H 2.166685 2.779609 3.958877 3.260838 2.139266 12 H 1.083515 2.136663 2.628699 3.347524 2.759485 13 H 3.485578 2.092523 1.073477 5.327870 4.380042 14 H 2.758197 2.091485 1.074387 4.374797 3.733323 15 H 3.713917 4.691424 5.153650 1.075065 2.094035 16 H 4.359949 4.796469 4.956438 1.073461 2.091001 6 7 8 9 10 6 C 0.000000 7 H 2.162074 0.000000 8 H 2.885310 2.521393 0.000000 9 H 2.200334 3.902402 3.160887 0.000000 10 H 1.084361 2.457284 3.854148 3.067152 0.000000 11 H 1.086298 2.480979 2.698613 2.488016 1.752562 12 H 2.160876 1.755635 3.073457 3.294646 2.479292 13 H 4.440795 4.113678 2.418960 3.838323 5.405250 14 H 3.840229 3.528933 3.042572 3.579916 4.583223 15 H 2.759801 4.453687 5.336909 3.041488 2.460520 16 H 3.483429 5.329409 5.381730 2.414066 3.708842 11 12 13 14 15 11 H 0.000000 12 H 3.049889 0.000000 13 H 4.680258 3.699755 0.000000 14 H 4.480055 2.436163 1.825203 0.000000 15 H 3.606891 3.442170 6.061026 4.907067 0.000000 16 H 4.156422 4.179032 5.636696 4.742196 1.824791 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): 6.2806245 2.0994455 1.7631692 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 218.9537626526 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) = -231.692044852 A.U. after 9 cycles Convg = 0.8211D-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 1.89D+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= 3.84D-01 9.28D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-03 1.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-05 8.51D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 2.64D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 7.86D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.30 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 -0.000156074 0.000032576 0.000101897 2 6 0.000292557 0.000346667 0.000052454 3 6 0.000195118 0.000342470 -0.000330294 4 6 0.000490810 -0.000753416 -0.000107686 5 6 -0.000479002 -0.000039088 0.000433598 6 6 -0.000352599 0.000100732 -0.000119519 7 1 -0.000017046 -0.000023297 0.000029830 8 1 0.000053120 0.000043441 0.000046516 9 1 -0.000055153 0.000007954 0.000181414 10 1 -0.000011903 0.000009581 -0.000047304 11 1 -0.000071310 0.000020826 -0.000016141 12 1 -0.000030255 0.000002274 -0.000004789 13 1 0.000050701 0.000040395 -0.000023812 14 1 -0.000011285 0.000015515 -0.000070095 15 1 0.000060532 -0.000071692 -0.000159382 16 1 0.000041790 -0.000074935 0.000033314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753416 RMS 0.000204286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 17.18758 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910521 0.672699 0.515845 2 6 0 0.163753 1.622698 -0.388087 3 6 0 -0.999459 2.168768 -0.102563 4 6 0 -0.821254 -2.340053 0.375929 5 6 0 -0.312154 -1.363894 -0.345185 6 6 0 1.043097 -0.743906 -0.108649 7 1 0 1.906777 1.063183 0.705345 8 1 0 0.640283 1.840151 -1.329417 9 1 0 -0.890829 -0.931480 -1.140890 10 1 0 1.625606 -1.370332 0.557775 11 1 0 1.584841 -0.667474 -1.047166 12 1 0 0.398105 0.587429 1.466717 13 1 0 -1.495487 2.835085 -0.782511 14 1 0 -1.503740 1.971293 0.825346 15 1 0 -0.277766 -2.792076 1.185897 16 1 0 -1.803289 -2.730002 0.186528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509057 0.000000 3 C 2.503732 1.316350 0.000000 4 C 3.477830 4.154198 4.537640 0.000000 5 C 2.526661 3.024576 3.607069 1.316084 0.000000 6 C 1.553815 2.540108 3.557491 2.501661 1.508986 7 H 1.086698 2.132319 3.212669 4.374092 3.452241 8 H 2.200219 1.077251 2.074106 4.745356 3.484501 9 H 2.926264 2.864033 3.271308 2.071149 1.074706 10 H 2.164967 3.462643 4.455585 2.638285 2.137823 11 H 2.166512 2.774664 3.951600 3.257608 2.139244 12 H 1.083512 2.137054 2.629916 3.353626 2.755924 13 H 3.485759 2.092494 1.073477 5.345899 4.384399 14 H 2.758767 2.091524 1.074389 4.388106 3.730080 15 H 3.723662 4.707717 5.175996 1.075059 2.094063 16 H 4.364813 4.810971 4.972692 1.073464 2.091042 6 7 8 9 10 6 C 0.000000 7 H 2.161967 0.000000 8 H 2.886154 2.519512 0.000000 9 H 2.200176 3.900495 3.172032 0.000000 10 H 1.084364 2.454145 3.852214 3.067653 0.000000 11 H 1.086343 2.483970 2.694445 2.491470 1.752571 12 H 2.161075 1.755596 3.073488 3.281470 2.483095 13 H 4.439334 4.114457 2.418784 3.831587 5.405842 14 H 3.838103 3.531387 3.042538 3.559190 4.585942 15 H 2.759624 4.457148 5.350434 3.041645 2.457379 16 H 3.483335 5.331230 5.399578 2.414396 3.707269 11 12 13 14 15 11 H 0.000000 12 H 3.050037 0.000000 13 H 4.671871 3.700902 0.000000 14 H 4.473111 2.437920 1.825215 0.000000 15 H 3.601362 3.457848 6.084605 4.931804 0.000000 16 H 4.153968 4.182149 5.657206 4.753945 1.824778 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): 6.3175835 2.0900359 1.7575647 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 218.8899192162 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) = -231.692113979 A.U. after 9 cycles Convg = 0.8236D-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 1.89D+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= 3.83D-01 9.38D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-03 1.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-05 8.44D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 2.61D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 7.89D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.33 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 -0.000143106 0.000040251 0.000087206 2 6 0.000258554 0.000310162 0.000036233 3 6 0.000190218 0.000339143 -0.000299862 4 6 0.000466077 -0.000708415 -0.000127197 5 6 -0.000451271 -0.000046658 0.000424817 6 6 -0.000330605 0.000092026 -0.000091697 7 1 -0.000015218 -0.000020072 0.000025181 8 1 0.000046691 0.000036178 0.000038087 9 1 -0.000046449 0.000002343 0.000178783 10 1 -0.000012064 0.000009398 -0.000041428 11 1 -0.000066149 0.000017658 -0.000012815 12 1 -0.000026703 0.000004625 -0.000003809 13 1 0.000046894 0.000038077 -0.000022178 14 1 -0.000008258 0.000019453 -0.000060393 15 1 0.000051675 -0.000062878 -0.000159500 16 1 0.000039716 -0.000071291 0.000028573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708415 RMS 0.000192493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 17.33309 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908474 0.673241 0.517047 2 6 0 0.167269 1.626882 -0.387627 3 6 0 -0.996749 2.173644 -0.106704 4 6 0 -0.815628 -2.350816 0.374283 5 6 0 -0.317477 -1.363640 -0.339499 6 6 0 1.038370 -0.742625 -0.109682 7 1 0 1.905466 1.060375 0.709441 8 1 0 0.648878 1.846362 -1.325887 9 1 0 -0.905654 -0.923068 -1.123695 10 1 0 1.624976 -1.369629 0.552595 11 1 0 1.574888 -0.664566 -1.051116 12 1 0 0.393655 0.588088 1.466628 13 1 0 -1.488307 2.842460 -0.787445 14 1 0 -1.506111 1.974412 0.818052 15 1 0 -0.262167 -2.811195 1.172701 16 1 0 -1.798193 -2.741919 0.190059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509056 0.000000 3 C 2.504027 1.316361 0.000000 4 C 3.483939 4.167575 4.553558 0.000000 5 C 2.526957 3.029937 3.609430 1.316115 0.000000 6 C 1.553814 2.539809 3.556169 2.501562 1.508906 7 H 1.086684 2.132092 3.213770 4.376404 3.452188 8 H 2.200002 1.077242 2.074032 4.759376 3.494412 9 H 2.920838 2.862727 3.260704 2.071355 1.074718 10 H 2.165169 3.462370 4.456782 2.636489 2.137520 11 H 2.166327 2.769900 3.944701 3.254193 2.139193 12 H 1.083510 2.137430 2.631081 3.360468 2.752644 13 H 3.485939 2.092467 1.073477 5.363975 4.388938 14 H 2.759324 2.091564 1.074391 4.402419 3.727649 15 H 3.733841 4.723935 5.198567 1.075053 2.094092 16 H 4.369929 4.825265 4.989302 1.073468 2.091078 6 7 8 9 10 6 C 0.000000 7 H 2.161857 0.000000 8 H 2.886816 2.517806 0.000000 9 H 2.200002 3.898311 3.182325 0.000000 10 H 1.084368 2.451162 3.850203 3.068135 0.000000 11 H 1.086390 2.486819 2.690307 2.495030 1.752573 12 H 2.161298 1.755551 3.073521 3.268267 2.486818 13 H 4.438050 4.115118 2.418614 3.825147 5.406472 14 H 3.836321 3.533570 3.042507 3.539254 4.588767 15 H 2.759508 4.461199 5.363373 3.041798 2.454373 16 H 3.483262 5.333319 5.416509 2.414704 3.705765 11 12 13 14 15 11 H 0.000000 12 H 3.050162 0.000000 13 H 4.663895 3.702003 0.000000 14 H 4.466604 2.439602 1.825225 0.000000 15 H 3.595573 3.474423 6.108142 4.957338 0.000000 16 H 4.151335 4.186021 5.677749 4.766913 1.824763 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): 6.3553223 2.0805427 1.7518535 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 218.8244514819 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) = -231.692178693 A.U. after 9 cycles Convg = 0.8252D-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 1.88D+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= 3.81D-01 9.48D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-03 1.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-05 8.35D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.34D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 2.57D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-15 7.89D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.36 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 -0.000131973 0.000045855 0.000074350 2 6 0.000226665 0.000275937 0.000021640 3 6 0.000184827 0.000334797 -0.000270913 4 6 0.000441638 -0.000662381 -0.000142834 5 6 -0.000423419 -0.000054683 0.000413719 6 6 -0.000308584 0.000083651 -0.000067464 7 1 -0.000013671 -0.000017154 0.000021168 8 1 0.000040777 0.000029542 0.000030438 9 1 -0.000038102 -0.000003246 0.000175216 10 1 -0.000012018 0.000009177 -0.000036144 11 1 -0.000061183 0.000014854 -0.000009854 12 1 -0.000023601 0.000006462 -0.000003033 13 1 0.000043354 0.000035897 -0.000020605 14 1 -0.000005585 0.000022866 -0.000051486 15 1 0.000043212 -0.000054000 -0.000158512 16 1 0.000037662 -0.000067573 0.000024313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662381 RMS 0.000181034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14555 NET REACTION COORDINATE UP TO THIS POINT = 17.47864 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906453 0.673899 0.518144 2 6 0 0.170560 1.630859 -0.387364 3 6 0 -0.993941 2.178785 -0.110689 4 6 0 -0.810002 -2.361667 0.372327 5 6 0 -0.322731 -1.363450 -0.333621 6 6 0 1.033658 -0.741386 -0.110442 7 1 0 1.904178 1.057807 0.713111 8 1 0 0.656781 1.851732 -1.322905 9 1 0 -0.920288 -0.914747 -1.106047 10 1 0 1.624241 -1.368841 0.547868 11 1 0 1.565051 -0.661940 -1.054718 12 1 0 0.389439 0.589137 1.466567 13 1 0 -1.481220 2.849867 -0.792274 14 1 0 -1.507910 1.978436 0.811277 15 1 0 -0.246699 -2.830399 1.158903 16 1 0 -1.793033 -2.753942 0.193134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509058 0.000000 3 C 2.504318 1.316371 0.000000 4 C 3.490292 4.180777 4.569775 0.000000 5 C 2.527289 3.035146 3.612153 1.316143 0.000000 6 C 1.553812 2.539521 3.555074 2.501491 1.508828 7 H 1.086671 2.131869 3.214705 4.379008 3.452138 8 H 2.199793 1.077234 2.073961 4.772630 3.503644 9 H 2.915266 2.861217 3.250554 2.071553 1.074733 10 H 2.165384 3.462087 4.458051 2.634778 2.137230 11 H 2.166129 2.765301 3.938191 3.250601 2.139116 12 H 1.083510 2.137791 2.632196 3.367976 2.749629 13 H 3.486117 2.092441 1.073476 5.382092 4.393689 14 H 2.759872 2.091605 1.074395 4.417720 3.726077 15 H 3.744388 4.740028 5.221318 1.075045 2.094123 16 H 4.375266 4.839334 5.006261 1.073472 2.091107 6 7 8 9 10 6 C 0.000000 7 H 2.161745 0.000000 8 H 2.887276 2.516282 0.000000 9 H 2.199816 3.895884 3.191798 0.000000 10 H 1.084371 2.448324 3.848098 3.068593 0.000000 11 H 1.086438 2.489529 2.686154 2.498691 1.752568 12 H 2.161542 1.755501 3.073560 3.255057 2.490466 13 H 4.436959 4.115651 2.418448 3.819086 5.407159 14 H 3.834914 3.535469 3.042478 3.520219 4.591734 15 H 2.759443 4.465776 5.375686 3.041948 2.451517 16 H 3.483206 5.335652 5.432512 2.414993 3.704336 11 12 13 14 15 11 H 0.000000 12 H 3.050268 0.000000 13 H 4.656332 3.703057 0.000000 14 H 4.460562 2.441207 1.825234 0.000000 15 H 3.589537 3.491784 6.131603 4.983613 0.000000 16 H 4.148534 4.190583 5.698327 4.781088 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3938183 2.0709714 1.7460476 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 218.7574008774 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) = -231.692239154 A.U. after 9 cycles Convg = 0.8292D-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 1.86D+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= 3.80D-01 9.58D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-03 1.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 8.25D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 2.54D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-15 7.93D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.38 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 -0.000122332 0.000049620 0.000063100 2 6 0.000196839 0.000244022 0.000008718 3 6 0.000178939 0.000329112 -0.000243424 4 6 0.000417430 -0.000615430 -0.000154768 5 6 -0.000395605 -0.000062965 0.000400381 6 6 -0.000286605 0.000075603 -0.000046583 7 1 -0.000012368 -0.000014533 0.000017713 8 1 0.000035303 0.000023519 0.000023642 9 1 -0.000030098 -0.000008780 0.000170802 10 1 -0.000011812 0.000008928 -0.000031413 11 1 -0.000056402 0.000012376 -0.000007216 12 1 -0.000020887 0.000007844 -0.000002444 13 1 0.000040051 0.000033808 -0.000019064 14 1 -0.000003194 0.000025742 -0.000043440 15 1 0.000035110 -0.000045090 -0.000156513 16 1 0.000035633 -0.000063778 0.000020509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615430 RMS 0.000169841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14549 NET REACTION COORDINATE UP TO THIS POINT = 17.62412 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904444 0.674661 0.519143 2 6 0 0.173618 1.634623 -0.387296 3 6 0 -0.991036 2.184193 -0.114508 4 6 0 -0.804380 -2.372573 0.370076 5 6 0 -0.327897 -1.363339 -0.327573 6 6 0 1.028975 -0.740194 -0.110939 7 1 0 1.902893 1.055476 0.716389 8 1 0 0.663991 1.856256 -1.320481 9 1 0 -0.934692 -0.906579 -1.088006 10 1 0 1.623421 -1.367971 0.543580 11 1 0 1.555348 -0.659580 -1.057982 12 1 0 0.385423 0.590539 1.466528 13 1 0 -1.474221 2.857316 -0.796995 14 1 0 -1.509147 1.983369 0.805038 15 1 0 -0.231390 -2.849606 1.144560 16 1 0 -1.787815 -2.766046 0.195766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509061 0.000000 3 C 2.504605 1.316382 0.000000 4 C 3.496847 4.193771 4.586260 0.000000 5 C 2.527655 3.040207 3.615265 1.316170 0.000000 6 C 1.553810 2.539244 3.554223 2.501446 1.508755 7 H 1.086659 2.131648 3.215466 4.381870 3.452094 8 H 2.199591 1.077228 2.073892 4.785091 3.512193 9 H 2.909583 2.859555 3.240949 2.071744 1.074750 10 H 2.165610 3.461795 4.459410 2.633164 2.136954 11 H 2.165917 2.760862 3.932081 3.246847 2.139015 12 H 1.083511 2.138138 2.633258 3.376073 2.746864 13 H 3.486295 2.092416 1.073476 5.400230 4.398676 14 H 2.760412 2.091646 1.074399 4.433973 3.725401 15 H 3.755226 4.755935 5.244183 1.075036 2.094153 16 H 4.380787 4.853150 5.023544 1.073475 2.091131 6 7 8 9 10 6 C 0.000000 7 H 2.161628 0.000000 8 H 2.887517 2.514948 0.000000 9 H 2.199621 3.893250 3.200483 0.000000 10 H 1.084373 2.445621 3.845889 3.069023 0.000000 11 H 1.086488 2.492106 2.681949 2.502441 1.752555 12 H 2.161807 1.755446 3.073606 3.241868 2.494039 13 H 4.436073 4.116049 2.418287 3.813488 5.407918 14 H 3.833911 3.537070 3.042453 3.502202 4.594869 15 H 2.759423 4.470812 5.387325 3.042094 2.448825 16 H 3.483167 5.338203 5.447571 2.415265 3.702988 11 12 13 14 15 11 H 0.000000 12 H 3.050355 0.000000 13 H 4.649189 3.704063 0.000000 14 H 4.455014 2.442732 1.825243 0.000000 15 H 3.583272 3.509803 6.154935 5.010547 0.000000 16 H 4.145578 4.195767 5.718926 4.796437 1.824733 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): 6.4330157 2.0613351 1.7401633 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 218.6888720024 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) = -231.692295440 A.U. after 9 cycles Convg = 0.8344D-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= 1.67D+01 1.85D+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= 3.78D-01 9.68D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.36D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 8.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 2.54D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 1.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-15 8.04D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.41 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 -0.000113868 0.000051751 0.000053263 2 6 0.000169036 0.000214429 -0.000002499 3 6 0.000172539 0.000321799 -0.000217393 4 6 0.000393234 -0.000567871 -0.000163115 5 6 -0.000367819 -0.000071100 0.000384826 6 6 -0.000264753 0.000067888 -0.000028814 7 1 -0.000011257 -0.000012189 0.000014751 8 1 0.000030224 0.000018106 0.000017716 9 1 -0.000022545 -0.000014082 0.000165444 10 1 -0.000011466 0.000008646 -0.000027176 11 1 -0.000051783 0.000010190 -0.000004898 12 1 -0.000018509 0.000008821 -0.000002012 13 1 0.000036944 0.000031780 -0.000017549 14 1 -0.000001042 0.000028059 -0.000036272 15 1 0.000027459 -0.000036327 -0.000153397 16 1 0.000033607 -0.000059902 0.000017125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567871 RMS 0.000158838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 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: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14548 NET REACTION COORDINATE UP TO THIS POINT = 17.76960 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902432 0.675513 0.520050 2 6 0 0.176443 1.638173 -0.387422 3 6 0 -0.988036 2.189875 -0.118160 4 6 0 -0.798765 -2.383513 0.367548 5 6 0 -0.332966 -1.363321 -0.321372 6 6 0 1.024327 -0.739050 -0.111187 7 1 0 1.901592 1.053375 0.719310 8 1 0 0.670519 1.859939 -1.318614 9 1 0 -0.948845 -0.898614 -1.069617 10 1 0 1.622533 -1.367023 0.539712 11 1 0 1.545786 -0.657472 -1.060920 12 1 0 0.381573 0.592261 1.466505 13 1 0 -1.467298 2.864824 -0.801608 14 1 0 -1.509835 1.989210 0.799339 15 1 0 -0.216250 -2.868756 1.129715 16 1 0 -1.782537 -2.778220 0.197974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509066 0.000000 3 C 2.504890 1.316392 0.000000 4 C 3.503566 4.206539 4.603001 0.000000 5 C 2.528052 3.045132 3.618787 1.316195 0.000000 6 C 1.553805 2.538977 3.553626 2.501422 1.508688 7 H 1.086648 2.131428 3.216044 4.384959 3.452056 8 H 2.199394 1.077223 2.073826 4.796752 3.520069 9 H 2.903816 2.857788 3.231961 2.071930 1.074770 10 H 2.165845 3.461497 4.460874 2.631649 2.136693 11 H 2.165692 2.756571 3.926377 3.242940 2.138893 12 H 1.083514 2.138471 2.634267 3.384691 2.744335 13 H 3.486471 2.092392 1.073475 5.418385 4.403924 14 H 2.760948 2.091689 1.074404 4.451154 3.725651 15 H 3.766296 4.771616 5.267124 1.075027 2.094184 16 H 4.386464 4.866705 5.041145 1.073478 2.091151 6 7 8 9 10 6 C 0.000000 7 H 2.161506 0.000000 8 H 2.887527 2.513806 0.000000 9 H 2.199423 3.890439 3.208420 0.000000 10 H 1.084375 2.443043 3.843565 3.069419 0.000000 11 H 1.086540 2.494557 2.677659 2.506274 1.752535 12 H 2.162090 1.755387 3.073660 3.228721 2.497543 13 H 4.435401 4.116304 2.418129 3.808423 5.408763 14 H 3.833333 3.538365 3.042430 3.485288 4.598199 15 H 2.759441 4.476248 5.398262 3.042238 2.446309 16 H 3.483142 5.340948 5.461689 2.415522 3.701724 11 12 13 14 15 11 H 0.000000 12 H 3.050426 0.000000 13 H 4.642465 3.705024 0.000000 14 H 4.449978 2.444177 1.825250 0.000000 15 H 3.576790 3.528379 6.178111 5.038089 0.000000 16 H 4.142478 4.201510 5.739554 4.812940 1.824717 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): 6.4728969 2.0516375 1.7342109 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 218.6188853124 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) = -231.692347662 A.U. after 9 cycles Convg = 0.8394D-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= 1.67D+01 1.84D+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= 3.77D-01 9.76D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-03 1.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-05 8.00D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 2.54D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-15 8.15D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.44 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 -0.000106263 0.000052463 0.000044651 2 6 0.000143176 0.000187111 -0.000012012 3 6 0.000165609 0.000312590 -0.000192781 4 6 0.000369069 -0.000519701 -0.000168115 5 6 -0.000340283 -0.000078978 0.000367198 6 6 -0.000243049 0.000060504 -0.000013931 7 1 -0.000010309 -0.000010105 0.000012215 8 1 0.000025480 0.000013282 0.000012687 9 1 -0.000015360 -0.000019189 0.000159342 10 1 -0.000011025 0.000008341 -0.000023403 11 1 -0.000047316 0.000008265 -0.000002855 12 1 -0.000016408 0.000009443 -0.000001717 13 1 0.000034003 0.000029765 -0.000016038 14 1 0.000000923 0.000029810 -0.000030003 15 1 0.000020159 -0.000027661 -0.000149381 16 1 0.000031592 -0.000055940 0.000014142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519701 RMS 0.000147973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 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: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14547 NET REACTION COORDINATE UP TO THIS POINT = 17.91507 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900406 0.676445 0.520871 2 6 0 0.179033 1.641510 -0.387739 3 6 0 -0.984941 2.195833 -0.121643 4 6 0 -0.793159 -2.394463 0.364760 5 6 0 -0.337926 -1.363409 -0.315036 6 6 0 1.019723 -0.737958 -0.111197 7 1 0 1.900259 1.051497 0.721907 8 1 0 0.676373 1.862792 -1.317302 9 1 0 -0.962724 -0.890899 -1.050930 10 1 0 1.621591 -1.366002 0.536249 11 1 0 1.536375 -0.655603 -1.063547 12 1 0 0.377860 0.594271 1.466494 13 1 0 -1.460441 2.872402 -0.806114 14 1 0 -1.509984 1.995954 0.794183 15 1 0 -0.201292 -2.887787 1.114418 16 1 0 -1.777202 -2.790447 0.199778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509073 0.000000 3 C 2.505174 1.316403 0.000000 4 C 3.510414 4.219063 4.619977 0.000000 5 C 2.528480 3.049929 3.622738 1.316219 0.000000 6 C 1.553796 2.538721 3.553296 2.501417 1.508625 7 H 1.086640 2.131208 3.216436 4.388245 3.452027 8 H 2.199202 1.077220 2.073761 4.807606 3.527281 9 H 2.897996 2.855963 3.223660 2.072110 1.074792 10 H 2.166088 3.461193 4.462455 2.630239 2.136446 11 H 2.165453 2.752421 3.921084 3.238893 2.138753 12 H 1.083517 2.138790 2.635224 3.393764 2.742026 13 H 3.486647 2.092368 1.073474 5.436550 4.409455 14 H 2.761482 2.091733 1.074410 4.469229 3.726849 15 H 3.777537 4.787029 5.290098 1.075017 2.094214 16 H 4.392268 4.879986 5.059048 1.073481 2.091168 6 7 8 9 10 6 C 0.000000 7 H 2.161378 0.000000 8 H 2.887296 2.512861 0.000000 9 H 2.199224 3.887483 3.215650 0.000000 10 H 1.084376 2.440579 3.841119 3.069779 0.000000 11 H 1.086592 2.496887 2.673257 2.510183 1.752506 12 H 2.162390 1.755325 3.073724 3.215637 2.500978 13 H 4.434954 4.116411 2.417974 3.803957 5.409707 14 H 3.833197 3.539347 3.042410 3.469561 4.601743 15 H 2.759488 4.482024 5.408471 3.042379 2.443974 16 H 3.483131 5.343862 5.474869 2.415766 3.700547 11 12 13 14 15 11 H 0.000000 12 H 3.050483 0.000000 13 H 4.636161 3.705938 0.000000 14 H 4.445471 2.445541 1.825257 0.000000 15 H 3.570107 3.547407 6.201102 5.066177 0.000000 16 H 4.139243 4.207751 5.760209 4.830565 1.824701 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): 6.5134317 2.0418858 1.7282022 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 218.5474940751 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) = -231.692395882 A.U. after 9 cycles Convg = 0.8421D-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= 1.67D+01 1.86D+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= 3.75D-01 9.84D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-03 1.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 7.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 2.53D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-15 8.25D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.47 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 -0.000099236 0.000051943 0.000037113 2 6 0.000119192 0.000162010 -0.000019831 3 6 0.000158127 0.000301250 -0.000169560 4 6 0.000344790 -0.000471090 -0.000169933 5 6 -0.000313028 -0.000086306 0.000347567 6 6 -0.000221522 0.000053454 -0.000001704 7 1 -0.000009479 -0.000008263 0.000010047 8 1 0.000021036 0.000009036 0.000008538 9 1 -0.000008582 -0.000024005 0.000152498 10 1 -0.000010506 0.000008009 -0.000020043 11 1 -0.000042983 0.000006571 -0.000001073 12 1 -0.000014535 0.000009751 -0.000001533 13 1 0.000031191 0.000027737 -0.000014531 14 1 0.000002726 0.000030978 -0.000024613 15 1 0.000013236 -0.000019188 -0.000144469 16 1 0.000029572 -0.000051886 0.000011526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471090 RMS 0.000137182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 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: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14545 NET REACTION COORDINATE UP TO THIS POINT = 18.06052 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898352 0.677445 0.521610 2 6 0 0.181386 1.644634 -0.388241 3 6 0 -0.981753 2.202067 -0.124954 4 6 0 -0.787564 -2.405402 0.361731 5 6 0 -0.342768 -1.363613 -0.308584 6 6 0 1.015168 -0.736918 -0.110983 7 1 0 1.898877 1.049835 0.724208 8 1 0 0.681562 1.864823 -1.316539 9 1 0 -0.976308 -0.883475 -1.031997 10 1 0 1.620608 -1.364911 0.533175 11 1 0 1.527125 -0.653960 -1.065872 12 1 0 0.374255 0.596538 1.466489 13 1 0 -1.453640 2.880062 -0.810511 14 1 0 -1.509605 2.003592 0.789569 15 1 0 -0.186528 -2.906643 1.098720 16 1 0 -1.771810 -2.802711 0.201194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509081 0.000000 3 C 2.505457 1.316413 0.000000 4 C 3.517360 4.231325 4.637170 0.000000 5 C 2.528936 3.054607 3.627133 1.316241 0.000000 6 C 1.553783 2.538475 3.553241 2.501427 1.508569 7 H 1.086633 2.130987 3.216636 4.391699 3.452008 8 H 2.199013 1.077217 2.073698 4.817649 3.533840 9 H 2.892147 2.854121 3.216105 2.072284 1.074817 10 H 2.166334 3.460886 4.464163 2.628937 2.136213 11 H 2.165201 2.748405 3.916209 3.234715 2.138596 12 H 1.083522 2.139095 2.636129 3.403228 2.739926 13 H 3.486824 2.092345 1.073473 5.454717 4.415285 14 H 2.762014 2.091778 1.074417 4.488164 3.729009 15 H 3.788893 4.802139 5.313067 1.075006 2.094244 16 H 4.398172 4.892983 5.077241 1.073484 2.091182 6 7 8 9 10 6 C 0.000000 7 H 2.161243 0.000000 8 H 2.886818 2.512113 0.000000 9 H 2.199028 3.884409 3.222210 0.000000 10 H 1.084377 2.438222 3.838546 3.070101 0.000000 11 H 1.086644 2.499101 2.668723 2.514160 1.752468 12 H 2.162705 1.755259 3.073798 3.202638 2.504347 13 H 4.434738 4.116366 2.417822 3.800147 5.410757 14 H 3.833518 3.540010 3.042393 3.455092 4.605516 15 H 2.759558 4.488084 5.417929 3.042518 2.441828 16 H 3.483131 5.346925 5.487115 2.415999 3.699458 11 12 13 14 15 11 H 0.000000 12 H 3.050526 0.000000 13 H 4.630279 3.706807 0.000000 14 H 4.441505 2.446824 1.825263 0.000000 15 H 3.563236 3.566793 6.223881 5.094753 0.000000 16 H 4.135887 4.214435 5.780890 4.849277 1.824684 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): 6.5545924 2.0320865 1.7221484 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 218.4747461143 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) = -231.692440138 A.U. after 9 cycles Convg = 0.8426D-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= 1.66D+01 1.88D+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= 3.73D-01 9.90D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-03 1.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 7.69D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 2.53D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.49D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-15 8.34D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.50 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 -0.000092527 0.000050359 0.000030514 2 6 0.000097019 0.000139056 -0.000025978 3 6 0.000150063 0.000287577 -0.000147696 4 6 0.000320318 -0.000422142 -0.000168763 5 6 -0.000286139 -0.000092870 0.000326039 6 6 -0.000200186 0.000046744 0.000008070 7 1 -0.000008734 -0.000006642 0.000008196 8 1 0.000016862 0.000005355 0.000005247 9 1 -0.000002207 -0.000028483 0.000144983 10 1 -0.000009930 0.000007649 -0.000017057 11 1 -0.000038767 0.000005086 0.000000466 12 1 -0.000012845 0.000009783 -0.000001437 13 1 0.000028477 0.000025667 -0.000013025 14 1 0.000004388 0.000031554 -0.000020075 15 1 0.000006674 -0.000010952 -0.000138735 16 1 0.000027535 -0.000047739 0.000009254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422142 RMS 0.000126417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 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: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14550 NET REACTION COORDINATE UP TO THIS POINT = 18.20602 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896261 0.678502 0.522273 2 6 0 0.183502 1.647547 -0.388924 3 6 0 -0.978470 2.208580 -0.128094 4 6 0 -0.781979 -2.416315 0.358475 5 6 0 -0.347484 -1.363942 -0.302032 6 6 0 1.010667 -0.735933 -0.110555 7 1 0 1.897434 1.048382 0.726240 8 1 0 0.686094 1.866049 -1.316315 9 1 0 -0.989585 -0.876376 -1.012859 10 1 0 1.619596 -1.363753 0.530478 11 1 0 1.518043 -0.652534 -1.067908 12 1 0 0.370734 0.599035 1.466486 13 1 0 -1.446886 2.887817 -0.814800 14 1 0 -1.508706 2.012114 0.785490 15 1 0 -0.171964 -2.925284 1.082663 16 1 0 -1.766363 -2.815005 0.202241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509090 0.000000 3 C 2.505740 1.316423 0.000000 4 C 3.524375 4.243316 4.654570 0.000000 5 C 2.529419 3.059176 3.631985 1.316262 0.000000 6 C 1.553765 2.538240 3.553468 2.501451 1.508521 7 H 1.086628 2.130763 3.216640 4.395297 3.452000 8 H 2.198827 1.077217 2.073637 4.826883 3.539759 9 H 2.886294 2.852299 3.209344 2.072455 1.074844 10 H 2.166584 3.460576 4.466008 2.627743 2.135994 11 H 2.164936 2.744520 3.911752 3.230417 2.138424 12 H 1.083529 2.139388 2.636982 3.413030 2.738024 13 H 3.487000 2.092321 1.073471 5.472887 4.421433 14 H 2.762548 2.091824 1.074423 4.507933 3.732144 15 H 3.800319 4.816919 5.336005 1.074996 2.094272 16 H 4.404155 4.905692 5.095714 1.073487 2.091194 6 7 8 9 10 6 C 0.000000 7 H 2.161101 0.000000 8 H 2.886089 2.511564 0.000000 9 H 2.198838 3.881242 3.228139 0.000000 10 H 1.084377 2.435962 3.835842 3.070382 0.000000 11 H 1.086697 2.501204 2.664039 2.518200 1.752422 12 H 2.163033 1.755190 3.073883 3.189743 2.507650 13 H 4.434759 4.116163 2.417671 3.797038 5.411924 14 H 3.834306 3.540351 3.042379 3.441936 4.609532 15 H 2.759646 4.494382 5.426623 3.042654 2.439872 16 H 3.483142 5.350116 5.498438 2.416223 3.698457 11 12 13 14 15 11 H 0.000000 12 H 3.050558 0.000000 13 H 4.624819 3.707631 0.000000 14 H 4.438091 2.448028 1.825268 0.000000 15 H 3.556188 3.586456 6.246434 5.123777 0.000000 16 H 4.132418 4.221513 5.801604 4.869050 1.824668 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): 6.5963694 2.0222423 1.7160572 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 218.4006556938 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) = -231.692480465 A.U. after 9 cycles Convg = 0.8416D-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= 1.66D+01 1.90D+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= 3.71D-01 9.95D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-03 1.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-05 7.54D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-10 2.76D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-15 8.43D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.53 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 -0.000085907 0.000047865 0.000024740 2 6 0.000076589 0.000118171 -0.000030484 3 6 0.000141387 0.000271395 -0.000127151 4 6 0.000295629 -0.000372872 -0.000164810 5 6 -0.000259736 -0.000098548 0.000302739 6 6 -0.000179041 0.000040377 0.000015575 7 1 -0.000008046 -0.000005226 0.000006616 8 1 0.000012932 0.000002226 0.000002786 9 1 0.000003810 -0.000032632 0.000136915 10 1 -0.000009316 0.000007261 -0.000014416 11 1 -0.000034658 0.000003788 0.000001785 12 1 -0.000011294 0.000009572 -0.000001411 13 1 0.000025834 0.000023527 -0.000011517 14 1 0.000005923 0.000031526 -0.000016361 15 1 0.000000416 -0.000002938 -0.000132307 16 1 0.000025476 -0.000043494 0.000007303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372872 RMS 0.000115640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 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: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14547 NET REACTION COORDINATE UP TO THIS POINT = 18.35149 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894124 0.679609 0.522862 2 6 0 0.185379 1.650249 -0.389782 3 6 0 -0.975095 2.215368 -0.131060 4 6 0 -0.776411 -2.427179 0.355014 5 6 0 -0.352064 -1.364406 -0.295401 6 6 0 1.006229 -0.735003 -0.109923 7 1 0 1.895918 1.047131 0.728024 8 1 0 0.689974 1.866480 -1.316619 9 1 0 -1.002532 -0.869637 -0.993576 10 1 0 1.618561 -1.362531 0.528146 11 1 0 1.509144 -0.651317 -1.069663 12 1 0 0.367276 0.601737 1.466480 13 1 0 -1.440174 2.895670 -0.818977 14 1 0 -1.507297 2.021504 0.781945 15 1 0 -0.157616 -2.943655 1.066307 16 1 0 -1.760863 -2.827308 0.202934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509100 0.000000 3 C 2.506023 1.316433 0.000000 4 C 3.531429 4.255018 4.672150 0.000000 5 C 2.529928 3.063640 3.637301 1.316281 0.000000 6 C 1.553741 2.538020 3.553981 2.501485 1.508479 7 H 1.086626 2.130537 3.216445 4.399012 3.452004 8 H 2.198643 1.077218 2.073578 4.835302 3.545046 9 H 2.880461 2.850531 3.203427 2.072621 1.074873 10 H 2.166835 3.460267 4.467994 2.626660 2.135790 11 H 2.164658 2.740765 3.907723 3.226011 2.138240 12 H 1.083536 2.139667 2.637783 3.423114 2.736310 13 H 3.487177 2.092296 1.073470 5.491043 4.427907 14 H 2.763084 2.091872 1.074430 4.528493 3.736258 15 H 3.811762 4.831335 5.358870 1.074986 2.094299 16 H 4.410190 4.918097 5.114447 1.073489 2.091204 6 7 8 9 10 6 C 0.000000 7 H 2.160950 0.000000 8 H 2.885108 2.511215 0.000000 9 H 2.198656 3.878005 3.233462 0.000000 10 H 1.084377 2.433794 3.833007 3.070621 0.000000 11 H 1.086751 2.503198 2.659197 2.522294 1.752367 12 H 2.163373 1.755119 3.073980 3.176979 2.510884 13 H 4.435023 4.115801 2.417521 3.794674 5.413213 14 H 3.835567 3.540365 3.042368 3.430155 4.613795 15 H 2.759745 4.500868 5.434533 3.042787 2.438109 16 H 3.483161 5.353414 5.508837 2.416438 3.697545 11 12 13 14 15 11 H 0.000000 12 H 3.050578 0.000000 13 H 4.619787 3.708411 0.000000 14 H 4.435238 2.449153 1.825273 0.000000 15 H 3.548981 3.606308 6.268729 5.153184 0.000000 16 H 4.128847 4.228933 5.822338 4.889839 1.824651 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): 6.6387181 2.0123644 1.7099414 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 218.3253116658 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) = -231.692516836 A.U. after 9 cycles Convg = 0.8386D-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= 1.66D+01 1.91D+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= 3.69D-01 9.97D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-03 1.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 7.68D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 5.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-10 2.61D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 1.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-15 8.51D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.56 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 -0.000079181 0.000044589 0.000019704 2 6 0.000057877 0.000099295 -0.000033381 3 6 0.000132062 0.000252574 -0.000107902 4 6 0.000270557 -0.000323530 -0.000158198 5 6 -0.000233772 -0.000103018 0.000277729 6 6 -0.000158110 0.000034365 0.000020981 7 1 -0.000007381 -0.000003998 0.000005270 8 1 0.000009238 -0.000000355 0.000001118 9 1 0.000009382 -0.000036311 0.000128231 10 1 -0.000008666 0.000006836 -0.000012079 11 1 -0.000030639 0.000002664 0.000002880 12 1 -0.000009850 0.000009146 -0.000001434 13 1 0.000023234 0.000021307 -0.000010017 14 1 0.000007333 0.000030884 -0.000013431 15 1 -0.000005456 0.000004705 -0.000125116 16 1 0.000023373 -0.000039151 0.000005645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323530 RMS 0.000104811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 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: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14544 NET REACTION COORDINATE UP TO THIS POINT = 18.49692 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891934 0.680755 0.523381 2 6 0 0.187015 1.652742 -0.390811 3 6 0 -0.971627 2.222430 -0.133853 4 6 0 -0.770861 -2.437976 0.351362 5 6 0 -0.356502 -1.365010 -0.288711 6 6 0 1.001857 -0.734133 -0.109097 7 1 0 1.894319 1.046078 0.729580 8 1 0 0.693204 1.866131 -1.317440 9 1 0 -1.015136 -0.863285 -0.974199 10 1 0 1.617513 -1.361249 0.526172 11 1 0 1.500439 -0.650301 -1.071142 12 1 0 0.363863 0.604620 1.466467 13 1 0 -1.433496 2.903630 -0.823040 14 1 0 -1.505381 2.031750 0.778925 15 1 0 -0.143493 -2.961717 1.049700 16 1 0 -1.755314 -2.839607 0.203288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509111 0.000000 3 C 2.506307 1.316443 0.000000 4 C 3.538497 4.266418 4.689896 0.000000 5 C 2.530462 3.068005 3.643087 1.316300 0.000000 6 C 1.553711 2.537814 3.554788 2.501527 1.508445 7 H 1.086625 2.130307 3.216049 4.402825 3.452022 8 H 2.198461 1.077220 2.073521 4.842905 3.549710 9 H 2.874669 2.848842 3.198392 2.072784 1.074904 10 H 2.167084 3.459960 4.470126 2.625686 2.135599 11 H 2.164369 2.737141 3.904127 3.221507 2.138045 12 H 1.083544 2.139934 2.638535 3.433431 2.734779 13 H 3.487355 2.092271 1.073468 5.509179 4.434716 14 H 2.763622 2.091921 1.074438 4.549811 3.741356 15 H 3.823183 4.845362 5.381634 1.074975 2.094324 16 H 4.416257 4.930192 5.133424 1.073490 2.091214 6 7 8 9 10 6 C 0.000000 7 H 2.160791 0.000000 8 H 2.883874 2.511066 0.000000 9 H 2.198487 3.874721 3.238203 0.000000 10 H 1.084377 2.431711 3.830043 3.070818 0.000000 11 H 1.086804 2.505084 2.654190 2.526436 1.752303 12 H 2.163723 1.755045 3.074087 3.164370 2.514047 13 H 4.435535 4.115274 2.417372 3.793089 5.414630 14 H 3.837308 3.540048 3.042359 3.419797 4.618310 15 H 2.759850 4.507502 5.441648 3.042917 2.436539 16 H 3.483188 5.356804 5.518317 2.416647 3.696722 11 12 13 14 15 11 H 0.000000 12 H 3.050589 0.000000 13 H 4.615187 3.709149 0.000000 14 H 4.432956 2.450201 1.825276 0.000000 15 H 3.541628 3.626274 6.290751 5.182930 0.000000 16 H 4.125186 4.236653 5.843088 4.911613 1.824635 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): 6.6816166 2.0024585 1.7038098 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 218.2487529515 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) = -231.692549236 A.U. after 9 cycles Convg = 0.8348D-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 1.93D+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= 3.67D-01 9.97D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-03 1.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 7.81D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-10 2.54D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-12 1.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-15 8.58D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.59 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 -0.000072178 0.000040649 0.000015333 2 6 0.000040848 0.000082371 -0.000034705 3 6 0.000122060 0.000230997 -0.000089926 4 6 0.000245128 -0.000274130 -0.000149129 5 6 -0.000208385 -0.000106219 0.000251169 6 6 -0.000137400 0.000028719 0.000024422 7 1 -0.000006719 -0.000002947 0.000004127 8 1 0.000005770 -0.000002396 0.000000216 9 1 0.000014560 -0.000039550 0.000119063 10 1 -0.000007993 0.000006377 -0.000010028 11 1 -0.000026709 0.000001700 0.000003768 12 1 -0.000008481 0.000008530 -0.000001493 13 1 0.000020659 0.000018986 -0.000008523 14 1 0.000008620 0.000029618 -0.000011258 15 1 -0.000011003 0.000012007 -0.000117304 16 1 0.000021223 -0.000034711 0.000004267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274130 RMS 0.000093925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 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: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14550 NET REACTION COORDINATE UP TO THIS POINT = 18.64242 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889681 0.681935 0.523832 2 6 0 0.188407 1.655028 -0.392005 3 6 0 -0.968063 2.229769 -0.136473 4 6 0 -0.765328 -2.448700 0.347535 5 6 0 -0.360793 -1.365761 -0.281976 6 6 0 0.997555 -0.733321 -0.108084 7 1 0 1.892625 1.045216 0.730925 8 1 0 0.695786 1.865013 -1.318766 9 1 0 -1.027391 -0.857341 -0.954766 10 1 0 1.616454 -1.359907 0.524551 11 1 0 1.491938 -0.649481 -1.072354 12 1 0 0.360476 0.607665 1.466443 13 1 0 -1.426844 2.911708 -0.826987 14 1 0 -1.502957 2.042847 0.776424 15 1 0 -0.129596 -2.979447 1.032883 16 1 0 -1.749714 -2.851899 0.203316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509123 0.000000 3 C 2.506592 1.316453 0.000000 4 C 3.545562 4.277513 4.707807 0.000000 5 C 2.531021 3.072278 3.649354 1.316317 0.000000 6 C 1.553675 2.537625 3.555892 2.501574 1.508420 7 H 1.086628 2.130072 3.215445 4.406718 3.452054 8 H 2.198280 1.077224 2.073465 4.849694 3.553757 9 H 2.868935 2.847255 3.194272 2.072943 1.074937 10 H 2.167329 3.459656 4.472410 2.624822 2.135422 11 H 2.164068 2.733647 3.900969 3.216912 2.137842 12 H 1.083554 2.140188 2.639238 3.443945 2.733424 13 H 3.487533 2.092245 1.073467 5.527304 4.441874 14 H 2.764163 2.091971 1.074445 4.571875 3.747446 15 H 3.834550 4.858991 5.404291 1.074965 2.094348 16 H 4.422343 4.941974 5.152648 1.073491 2.091223 6 7 8 9 10 6 C 0.000000 7 H 2.160621 0.000000 8 H 2.882387 2.511121 0.000000 9 H 2.198331 3.871405 3.242382 0.000000 10 H 1.084376 2.429708 3.826951 3.070971 0.000000 11 H 1.086857 2.506864 2.649010 2.530622 1.752231 12 H 2.164082 1.754970 3.074206 3.151931 2.517137 13 H 4.436301 4.114579 2.417224 3.792311 5.416180 14 H 3.839534 3.539395 3.042354 3.410905 4.623083 15 H 2.759957 4.514252 5.447963 3.043045 2.435160 16 H 3.483221 5.360272 5.526885 2.416851 3.695986 11 12 13 14 15 11 H 0.000000 12 H 3.050592 0.000000 13 H 4.611025 3.709845 0.000000 14 H 4.431253 2.451174 1.825279 0.000000 15 H 3.534139 3.646302 6.312502 5.212996 0.000000 16 H 4.121442 4.244640 5.863867 4.934356 1.824619 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): 6.7250751 1.9925228 1.6976660 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 218.1709592281 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) = -231.692577651 A.U. after 9 cycles Convg = 0.8312D-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 1.95D+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= 3.64D-01 9.94D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-03 1.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 7.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-10 2.59D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 1.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-15 8.65D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.62 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 -0.000064744 0.000036145 0.000011567 2 6 0.000025464 0.000067353 -0.000034486 3 6 0.000111353 0.000206543 -0.000073198 4 6 0.000219378 -0.000224627 -0.000137792 5 6 -0.000183703 -0.000108135 0.000223213 6 6 -0.000116907 0.000023452 0.000026008 7 1 -0.000006044 -0.000002062 0.000003161 8 1 0.000002517 -0.000003901 0.000000056 9 1 0.000019408 -0.000042394 0.000109544 10 1 -0.000007311 0.000005883 -0.000008249 11 1 -0.000022864 0.000000886 0.000004466 12 1 -0.000007158 0.000007746 -0.000001577 13 1 0.000018092 0.000016544 -0.000007036 14 1 0.000009787 0.000027719 -0.000009820 15 1 -0.000016293 0.000019021 -0.000109011 16 1 0.000019025 -0.000030174 0.000003155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224627 RMS 0.000082993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 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: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14548 NET REACTION COORDINATE UP TO THIS POINT = 18.78790 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887359 0.683140 0.524217 2 6 0 0.189550 1.657106 -0.393361 3 6 0 -0.964404 2.237383 -0.138916 4 6 0 -0.759818 -2.459331 0.343551 5 6 0 -0.364928 -1.366665 -0.275219 6 6 0 0.993331 -0.732572 -0.106892 7 1 0 1.890830 1.044544 0.732071 8 1 0 0.697709 1.863132 -1.320588 9 1 0 -1.039274 -0.851829 -0.935345 10 1 0 1.615388 -1.358509 0.523281 11 1 0 1.483660 -0.648854 -1.073299 12 1 0 0.357104 0.610851 1.466403 13 1 0 -1.420214 2.919909 -0.830813 14 1 0 -1.500023 2.054783 0.774439 15 1 0 -0.115944 -2.996802 1.015919 16 1 0 -1.744069 -2.864164 0.203029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509137 0.000000 3 C 2.506879 1.316462 0.000000 4 C 3.552599 4.288285 4.725860 0.000000 5 C 2.531604 3.076458 3.656106 1.316334 0.000000 6 C 1.553631 2.537457 3.557300 2.501626 1.508402 7 H 1.086633 2.129831 3.214629 4.410672 3.452102 8 H 2.198102 1.077229 2.073411 4.855660 3.557188 9 H 2.863279 2.845788 3.191103 2.073098 1.074972 10 H 2.167569 3.459361 4.474848 2.624065 2.135257 11 H 2.163756 2.730291 3.898263 3.212240 2.137630 12 H 1.083564 2.140431 2.639893 3.454611 2.732243 13 H 3.487712 2.092218 1.073465 5.545401 4.449385 14 H 2.764707 2.092023 1.074453 4.594649 3.754535 15 H 3.845824 4.872192 5.426806 1.074955 2.094368 16 H 4.428424 4.953428 5.172097 1.073492 2.091233 6 7 8 9 10 6 C 0.000000 7 H 2.160440 0.000000 8 H 2.880647 2.511380 0.000000 9 H 2.198191 3.868076 3.246003 0.000000 10 H 1.084375 2.427781 3.823736 3.071082 0.000000 11 H 1.086910 2.508535 2.643661 2.534843 1.752150 12 H 2.164447 1.754892 3.074335 3.139698 2.520147 13 H 4.437328 4.113710 2.417076 3.792367 5.417869 14 H 3.842253 3.538398 3.042351 3.403534 4.628113 15 H 2.760061 4.521083 5.453463 3.043170 2.433970 16 H 3.483260 5.363802 5.534530 2.417049 3.695337 11 12 13 14 15 11 H 0.000000 12 H 3.050586 0.000000 13 H 4.607315 3.710500 0.000000 14 H 4.430142 2.452075 1.825280 0.000000 15 H 3.526532 3.666316 6.333957 5.243329 0.000000 16 H 4.117627 4.252855 5.884659 4.958035 1.824603 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): 6.7690529 1.9825672 1.6915208 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 218.0920152967 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) = -231.692602017 A.U. after 9 cycles Convg = 0.8268D-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= 1.64D+01 1.97D+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= 3.62D-01 9.87D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-03 1.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.01D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 2.63D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-12 1.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-15 8.72D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.64 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 -0.000056759 0.000031159 0.000008372 2 6 0.000011763 0.000054221 -0.000032759 3 6 0.000099899 0.000179137 -0.000057720 4 6 0.000193130 -0.000175350 -0.000124269 5 6 -0.000159636 -0.000108422 0.000193931 6 6 -0.000096676 0.000018583 0.000025844 7 1 -0.000005332 -0.000001333 0.000002351 8 1 -0.000000512 -0.000004868 0.000000615 9 1 0.000023784 -0.000044662 0.000099559 10 1 -0.000006608 0.000005347 -0.000006718 11 1 -0.000019099 0.000000219 0.000004957 12 1 -0.000005865 0.000006810 -0.000001674 13 1 0.000015514 0.000013981 -0.000005570 14 1 0.000010826 0.000025175 -0.000009094 15 1 -0.000021185 0.000025545 -0.000100114 16 1 0.000016756 -0.000025544 0.000002287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193931 RMS 0.000072024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 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: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14545 NET REACTION COORDINATE UP TO THIS POINT = 18.93335 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884960 0.684364 0.524536 2 6 0 0.190436 1.658974 -0.394873 3 6 0 -0.960646 2.245274 -0.141179 4 6 0 -0.754335 -2.469856 0.339426 5 6 0 -0.368898 -1.367728 -0.268462 6 6 0 0.989192 -0.731887 -0.105525 7 1 0 1.888921 1.044059 0.733028 8 1 0 0.698962 1.860490 -1.322897 9 1 0 -1.050769 -0.846772 -0.915995 10 1 0 1.614319 -1.357056 0.522366 11 1 0 1.475626 -0.648420 -1.073979 12 1 0 0.353733 0.614162 1.466345 13 1 0 -1.413604 2.928240 -0.834511 14 1 0 -1.496570 2.067558 0.772970 15 1 0 -0.102548 -3.013752 0.998865 16 1 0 -1.738381 -2.876393 0.202436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509153 0.000000 3 C 2.507166 1.316471 0.000000 4 C 3.559586 4.298723 4.744048 0.000000 5 C 2.532211 3.080546 3.663352 1.316349 0.000000 6 C 1.553579 2.537312 3.559020 2.501680 1.508394 7 H 1.086640 2.129585 3.213594 4.414671 3.452166 8 H 2.197927 1.077236 2.073358 4.860791 3.559994 9 H 2.857719 2.844454 3.188919 2.073248 1.075008 10 H 2.167801 3.459076 4.477445 2.623416 2.135105 11 H 2.163434 2.727080 3.896023 3.207502 2.137413 12 H 1.083575 2.140661 2.640502 3.465390 2.731235 13 H 3.487892 2.092190 1.073463 5.563471 4.457260 14 H 2.765254 2.092076 1.074461 4.618116 3.762634 15 H 3.856971 4.884948 5.449164 1.074946 2.094387 16 H 4.434485 4.964541 5.191764 1.073492 2.091243 6 7 8 9 10 6 C 0.000000 7 H 2.160248 0.000000 8 H 2.878654 2.511851 0.000000 9 H 2.198068 3.864751 3.249061 0.000000 10 H 1.084374 2.425930 3.820403 3.071150 0.000000 11 H 1.086962 2.510093 2.638143 2.539090 1.752061 12 H 2.164817 1.754813 3.074474 3.127699 2.523068 13 H 4.438623 4.112662 2.416928 3.793284 5.419704 14 H 3.845473 3.537046 3.042350 3.397743 4.633402 15 H 2.760160 4.527963 5.458135 3.043290 2.432966 16 H 3.483303 5.367382 5.541240 2.417242 3.694771 11 12 13 14 15 11 H 0.000000 12 H 3.050574 0.000000 13 H 4.604073 3.711115 0.000000 14 H 4.429639 2.452906 1.825281 0.000000 15 H 3.518823 3.686257 6.355109 5.273902 0.000000 16 H 4.113750 4.261266 5.905464 4.982633 1.824587 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): 6.8135382 1.9725942 1.6853803 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 218.0119367571 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) = -231.692622280 A.U. after 9 cycles Convg = 0.8226D-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= 1.64D+01 1.98D+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 9.76D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-03 1.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-05 8.08D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-10 2.67D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-12 1.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-15 8.81D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.67 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 -0.000048103 0.000025770 0.000005725 2 6 -0.000000241 0.000042993 -0.000029547 3 6 0.000087683 0.000148675 -0.000043508 4 6 0.000166448 -0.000126337 -0.000108745 5 6 -0.000136327 -0.000107051 0.000163532 6 6 -0.000076743 0.000014138 0.000023992 7 1 -0.000004571 -0.000000758 0.000001683 8 1 -0.000003321 -0.000005292 0.000001893 9 1 0.000027717 -0.000046378 0.000089226 10 1 -0.000005892 0.000004769 -0.000005434 11 1 -0.000015425 -0.000000303 0.000005246 12 1 -0.000004581 0.000005740 -0.000001776 13 1 0.000012917 0.000011283 -0.000004129 14 1 0.000011738 0.000021974 -0.000009083 15 1 -0.000025715 0.000031601 -0.000090731 16 1 0.000014418 -0.000020824 0.000001657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166448 RMS 0.000061113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 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: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14547 NET REACTION COORDINATE UP TO THIS POINT = 19.07882 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882477 0.685600 0.524790 2 6 0 0.191054 1.660630 -0.396539 3 6 0 -0.956783 2.253451 -0.143258 4 6 0 -0.748878 -2.480265 0.335178 5 6 0 -0.372695 -1.368958 -0.261728 6 6 0 0.985143 -0.731271 -0.103987 7 1 0 1.886889 1.043762 0.733804 8 1 0 0.699521 1.857081 -1.325692 9 1 0 -1.061858 -0.842192 -0.896782 10 1 0 1.613245 -1.355550 0.521815 11 1 0 1.467860 -0.648178 -1.074388 12 1 0 0.350348 0.617581 1.466264 13 1 0 -1.407004 2.936716 -0.838073 14 1 0 -1.492578 2.081186 0.772018 15 1 0 -0.089421 -3.030270 0.981783 16 1 0 -1.732650 -2.888578 0.201541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509171 0.000000 3 C 2.507454 1.316480 0.000000 4 C 3.566507 4.308816 4.762373 0.000000 5 C 2.532839 3.084540 3.671109 1.316364 0.000000 6 C 1.553520 2.537194 3.561065 2.501735 1.508393 7 H 1.086651 2.129332 3.212329 4.418703 3.452248 8 H 2.197755 1.077245 2.073307 4.865072 3.562162 9 H 2.852272 2.843263 3.187764 2.073395 1.075045 10 H 2.168022 3.458806 4.480207 2.622870 2.134965 11 H 2.163102 2.724024 3.894272 3.202710 2.137190 12 H 1.083587 2.140879 2.641065 3.476249 2.730401 13 H 3.488072 2.092162 1.073461 5.581517 4.465512 14 H 2.765804 2.092132 1.074469 4.642279 3.771773 15 H 3.867960 4.897242 5.471357 1.074936 2.094402 16 H 4.440510 4.975302 5.211652 1.073492 2.091253 6 7 8 9 10 6 C 0.000000 7 H 2.160041 0.000000 8 H 2.876406 2.512539 0.000000 9 H 2.197963 3.861442 3.251537 0.000000 10 H 1.084372 2.424152 3.816958 3.071177 0.000000 11 H 1.087014 2.511534 2.632456 2.543356 1.751963 12 H 2.165192 1.754732 3.074622 3.115967 2.525894 13 H 4.440200 4.111424 2.416781 3.795091 5.421692 14 H 3.849208 3.535323 3.042353 3.393605 4.638954 15 H 2.760250 4.534868 5.461966 3.043407 2.432145 16 H 3.483349 5.371002 5.546997 2.417430 3.694288 11 12 13 14 15 11 H 0.000000 12 H 3.050557 0.000000 13 H 4.601321 3.711691 0.000000 14 H 4.429768 2.453670 1.825281 0.000000 15 H 3.511029 3.706068 6.375957 5.304700 0.000000 16 H 4.109824 4.269843 5.926288 5.008156 1.824571 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): 6.8585369 1.9626014 1.6792479 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 217.9307000078 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) = -231.692638387 A.U. after 9 cycles Convg = 0.8186D-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= 1.63D+01 2.00D+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= 3.65D-01 9.60D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-03 1.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-05 8.10D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 5.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-10 2.72D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-12 1.63D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-15 8.89D-09. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.70 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 -0.000038664 0.000020048 0.000003615 2 6 -0.000010513 0.000033727 -0.000024863 3 6 0.000074697 0.000115003 -0.000030596 4 6 0.000139333 -0.000077688 -0.000091384 5 6 -0.000113874 -0.000103919 0.000132223 6 6 -0.000057159 0.000010149 0.000020496 7 1 -0.000003748 -0.000000333 0.000001147 8 1 -0.000005914 -0.000005160 0.000003910 9 1 0.000031181 -0.000047504 0.000078600 10 1 -0.000005162 0.000004149 -0.000004397 11 1 -0.000011855 -0.000000680 0.000005329 12 1 -0.000003290 0.000004548 -0.000001878 13 1 0.000010289 0.000008437 -0.000002723 14 1 0.000012533 0.000018092 -0.000009817 15 1 -0.000029858 0.000037146 -0.000080918 16 1 0.000012004 -0.000016017 0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139333 RMS 0.000050438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 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: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14575 NET REACTION COORDINATE UP TO THIS POINT = 19.22456 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879892 0.686843 0.524978 2 6 0 0.191389 1.662068 -0.398364 3 6 0 -0.952802 2.261945 -0.145146 4 6 0 -0.743444 -2.490564 0.330817 5 6 0 -0.376309 -1.370368 -0.255036 6 6 0 0.981188 -0.730726 -0.102275 7 1 0 1.884712 1.043655 0.734405 8 1 0 0.699347 1.852876 -1.328981 9 1 0 -1.072530 -0.838113 -0.877761 10 1 0 1.612164 -1.353987 0.521643 11 1 0 1.460383 -0.648134 -1.074520 12 1 0 0.346928 0.621098 1.466156 13 1 0 -1.400397 2.945372 -0.841493 14 1 0 -1.488011 2.095723 0.771599 15 1 0 -0.076559 -3.046349 0.964723 16 1 0 -1.726869 -2.900730 0.200345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509192 0.000000 3 C 2.507743 1.316489 0.000000 4 C 3.573351 4.318561 4.780869 0.000000 5 C 2.533492 3.088445 3.679417 1.316378 0.000000 6 C 1.553451 2.537108 3.563458 2.501790 1.508402 7 H 1.086664 2.129071 3.210813 4.422759 3.452350 8 H 2.197588 1.077255 2.073258 4.868475 3.563663 9 H 2.846949 2.842220 3.187698 2.073537 1.075084 10 H 2.168231 3.458555 4.483149 2.622425 2.134837 11 H 2.162760 2.721134 3.893039 3.197870 2.136964 12 H 1.083600 2.141085 2.641584 3.487169 2.729745 13 H 3.488253 2.092132 1.073459 5.599580 4.474181 14 H 2.766356 2.092189 1.074477 4.667194 3.782016 15 H 3.878776 4.909073 5.493414 1.074927 2.094416 16 H 4.446489 4.985708 5.231802 1.073491 2.091265 6 7 8 9 10 6 C 0.000000 7 H 2.159819 0.000000 8 H 2.873890 2.513462 0.000000 9 H 2.197878 3.858162 3.253393 0.000000 10 H 1.084371 2.422445 3.813400 3.071163 0.000000 11 H 1.087065 2.512850 2.626591 2.547637 1.751857 12 H 2.165569 1.754649 3.074779 3.104530 2.528614 13 H 4.442082 4.109979 2.416634 3.797837 5.423851 14 H 3.853494 3.533199 3.042359 3.391225 4.644789 15 H 2.760330 4.541780 5.464935 3.043520 2.431501 16 H 3.483398 5.374655 5.551768 2.417615 3.693885 11 12 13 14 15 11 H 0.000000 12 H 3.050535 0.000000 13 H 4.599093 3.712228 0.000000 14 H 4.430569 2.454370 1.825280 0.000000 15 H 3.503161 3.725714 6.396537 5.335766 0.000000 16 H 4.105855 4.278572 5.947177 5.034672 1.824555 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): 6.9041328 1.9525671 1.6731164 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 217.8481140195 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) = -231.692650287 A.U. after 9 cycles Convg = 0.8158D-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= 1.63D+01 2.01D+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= 3.69D-01 9.40D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-03 1.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 8.09D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.22D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-10 2.80D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 1.65D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-15 8.91D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.73 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 -0.000028293 0.000014056 0.000002052 2 6 -0.000019063 0.000026587 -0.000018693 3 6 0.000060978 0.000077797 -0.000019042 4 6 0.000111865 -0.000029302 -0.000072398 5 6 -0.000092484 -0.000099052 0.000100296 6 6 -0.000037976 0.000006657 0.000015363 7 1 -0.000002846 -0.000000059 0.000000734 8 1 -0.000008330 -0.000004450 0.000006761 9 1 0.000034212 -0.000048090 0.000067822 10 1 -0.000004424 0.000003490 -0.000003624 11 1 -0.000008407 -0.000000911 0.000005204 12 1 -0.000001972 0.000003249 -0.000001977 13 1 0.000007623 0.000005419 -0.000001356 14 1 0.000013261 0.000013491 -0.000011402 15 1 -0.000033660 0.000042236 -0.000070820 16 1 0.000009517 -0.000011120 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111865 RMS 0.000040422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 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: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14520 NET REACTION COORDINATE UP TO THIS POINT = 19.36976 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877202 0.688078 0.525094 2 6 0 0.191410 1.663268 -0.400338 3 6 0 -0.948712 2.270733 -0.146815 4 6 0 -0.738066 -2.500677 0.326395 5 6 0 -0.379700 -1.371965 -0.248466 6 6 0 0.977363 -0.730264 -0.100400 7 1 0 1.882381 1.043748 0.734832 8 1 0 0.698381 1.847857 -1.332760 9 1 0 -1.082678 -0.834606 -0.859165 10 1 0 1.611081 -1.352378 0.521879 11 1 0 1.453287 -0.648294 -1.074358 12 1 0 0.343469 0.624672 1.466013 13 1 0 -1.393812 2.954187 -0.844730 14 1 0 -1.482847 2.111141 0.771743 15 1 0 -0.064067 -3.061847 0.947893 16 1 0 -1.721069 -2.912769 0.198854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509215 0.000000 3 C 2.508031 1.316497 0.000000 4 C 3.580046 4.327876 4.799443 0.000000 5 C 2.534162 3.092228 3.688272 1.316390 0.000000 6 C 1.553374 2.537062 3.566217 2.501842 1.508418 7 H 1.086681 2.128802 3.209031 4.426795 3.452471 8 H 2.197427 1.077266 2.073211 4.870927 3.564436 9 H 2.841808 2.841338 3.188812 2.073669 1.075121 10 H 2.168421 3.458334 4.486270 2.622079 2.134720 11 H 2.162409 2.718448 3.892384 3.193033 2.136736 12 H 1.083614 2.141278 2.642057 3.498035 2.729280 13 H 3.488434 2.092101 1.073457 5.617569 4.483251 14 H 2.766907 2.092248 1.074485 4.692750 3.793388 15 H 3.889304 4.920336 5.515196 1.074917 2.094422 16 H 4.452364 4.995671 5.252115 1.073490 2.091278 6 7 8 9 10 6 C 0.000000 7 H 2.159581 0.000000 8 H 2.871107 2.514634 0.000000 9 H 2.197813 3.854947 3.254546 0.000000 10 H 1.084368 2.420820 3.809752 3.071109 0.000000 11 H 1.087114 2.514020 2.620578 2.551889 1.751744 12 H 2.165946 1.754565 3.074943 3.093516 2.531196 13 H 4.444286 4.108313 2.416487 3.801574 5.426187 14 H 3.858348 3.530645 3.042368 3.390785 4.650891 15 H 2.760394 4.548622 5.466983 3.043621 2.431028 16 H 3.483449 5.378304 5.555460 2.417790 3.693561 11 12 13 14 15 11 H 0.000000 12 H 3.050512 0.000000 13 H 4.597453 3.712724 0.000000 14 H 4.432094 2.455002 1.825277 0.000000 15 H 3.495297 3.744990 6.416727 5.366915 0.000000 16 H 4.101884 4.287365 5.968026 5.062077 1.824538 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): 6.9500770 1.9425406 1.6670237 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 217.7646284709 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) = -231.692657856 A.U. after 9 cycles Convg = 0.8065D-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= 3.73D-01 9.14D-02. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-03 1.36D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 8.03D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-10 2.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 1.68D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-15 8.97D-09. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.76 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 -0.000016856 0.000007899 0.000001064 2 6 -0.000025447 0.000021671 -0.000011074 3 6 0.000046362 0.000037072 -0.000009048 4 6 0.000083276 0.000017034 -0.000051694 5 6 -0.000071528 -0.000090856 0.000067808 6 6 -0.000019477 0.000003720 0.000008695 7 1 -0.000001835 0.000000056 0.000000437 8 1 -0.000010472 -0.000003118 0.000010400 9 1 0.000035959 -0.000047160 0.000056171 10 1 -0.000003621 0.000002762 -0.000003077 11 1 -0.000005104 -0.000000971 0.000004765 12 1 -0.000000631 0.000001864 -0.000002037 13 1 0.000004894 0.000002259 -0.000000079 14 1 0.000013835 0.000008137 -0.000013802 15 1 -0.000036249 0.000045780 -0.000059623 16 1 0.000006894 -0.000006149 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090856 RMS 0.000031639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 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: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14594 NET REACTION COORDINATE UP TO THIS POINT = 19.51570 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001090 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.635436 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00026 0.01814 3 -0.00312 0.16366 4 -0.00588 0.30917 5 -0.00851 0.45469 6 -0.01100 0.60019 7 -0.01334 0.74570 8 -0.01552 0.89119 9 -0.01755 1.03668 10 -0.01943 1.18216 11 -0.02116 1.32763 12 -0.02277 1.47310 13 -0.02425 1.61858 14 -0.02564 1.76407 15 -0.02693 1.90957 16 -0.02813 2.05507 17 -0.02926 2.20059 18 -0.03032 2.34610 19 -0.03130 2.49163 20 -0.03223 2.63715 21 -0.03310 2.78268 22 -0.03392 2.92820 23 -0.03468 3.07373 24 -0.03540 3.21926 25 -0.03607 3.36479 26 -0.03670 3.51031 27 -0.03729 3.65584 28 -0.03784 3.80137 29 -0.03836 3.94689 30 -0.03885 4.09242 31 -0.03931 4.23794 32 -0.03975 4.38346 33 -0.04016 4.52899 34 -0.04055 4.67451 35 -0.04092 4.82003 36 -0.04127 4.96555 37 -0.04161 5.11107 38 -0.04193 5.25659 39 -0.04223 5.40212 40 -0.04253 5.54764 41 -0.04281 5.69316 42 -0.04309 5.83869 43 -0.04335 5.98421 44 -0.04360 6.12974 45 -0.04385 6.27527 46 -0.04408 6.42080 47 -0.04431 6.56633 48 -0.04453 6.71186 49 -0.04474 6.85738 50 -0.04494 7.00290 51 -0.04513 7.14843 52 -0.04531 7.29395 53 -0.04549 7.43948 54 -0.04565 7.58501 55 -0.04581 7.73054 56 -0.04597 7.87607 57 -0.04611 8.02160 58 -0.04625 8.16713 59 -0.04638 8.31265 60 -0.04650 8.45818 61 -0.04661 8.60368 62 -0.04672 8.74917 63 -0.04682 8.89468 64 -0.04692 9.04017 65 -0.04701 9.18563 66 -0.04710 9.33105 67 -0.04719 9.47643 68 -0.04728 9.62177 69 -0.04737 9.76709 70 -0.04747 9.91243 71 -0.04758 10.05782 72 -0.04770 10.20327 73 -0.04783 10.34875 74 -0.04797 10.49422 75 -0.04812 10.63971 76 -0.04829 10.78523 77 -0.04847 10.93075 78 -0.04866 11.07626 79 -0.04886 11.22178 80 -0.04907 11.36729 81 -0.04929 11.51282 82 -0.04951 11.65834 83 -0.04975 11.80385 84 -0.04999 11.94936 85 -0.05024 12.09487 86 -0.05049 12.24039 87 -0.05074 12.38591 88 -0.05100 12.53142 89 -0.05126 12.67694 90 -0.05151 12.82246 91 -0.05177 12.96797 92 -0.05203 13.11349 93 -0.05228 13.25900 94 -0.05253 13.40451 95 -0.05278 13.55002 96 -0.05302 13.69554 97 -0.05325 13.84105 98 -0.05348 13.98656 99 -0.05370 14.13208 100 -0.05392 14.27760 101 -0.05412 14.42312 102 -0.05432 14.56862 103 -0.05451 14.71413 104 -0.05470 14.85963 105 -0.05487 15.00512 106 -0.05504 15.15062 107 -0.05520 15.29612 108 -0.05535 15.44161 109 -0.05549 15.58712 110 -0.05562 15.73260 111 -0.05575 15.87814 112 -0.05587 16.02364 113 -0.05598 16.16913 114 -0.05609 16.31461 115 -0.05619 16.46008 116 -0.05628 16.60559 117 -0.05637 16.75110 118 -0.05646 16.89660 119 -0.05654 17.04207 120 -0.05661 17.18758 121 -0.05668 17.33309 122 -0.05674 17.47864 123 -0.05680 17.62412 124 -0.05686 17.76960 125 -0.05691 17.91507 126 -0.05696 18.06052 127 -0.05700 18.20602 128 -0.05704 18.35149 129 -0.05708 18.49692 130 -0.05711 18.64242 131 -0.05714 18.78790 132 -0.05717 18.93335 133 -0.05719 19.07882 134 -0.05720 19.22456 135 -0.05721 19.36976 136 -0.05722 19.51570 -------------------------------------------------------------------------- Total number of points: 135 Total number of gradient calculations: 141 Total number of Hessian calculations: 141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877202 0.688078 0.525094 2 6 0 0.191410 1.663268 -0.400338 3 6 0 -0.948712 2.270733 -0.146815 4 6 0 -0.738066 -2.500677 0.326395 5 6 0 -0.379700 -1.371965 -0.248466 6 6 0 0.977363 -0.730264 -0.100400 7 1 0 1.882381 1.043748 0.734832 8 1 0 0.698381 1.847857 -1.332760 9 1 0 -1.082678 -0.834606 -0.859165 10 1 0 1.611081 -1.352378 0.521879 11 1 0 1.453287 -0.648294 -1.074358 12 1 0 0.343469 0.624672 1.466013 13 1 0 -1.393812 2.954187 -0.844730 14 1 0 -1.482847 2.111141 0.771743 15 1 0 -0.064067 -3.061847 0.947893 16 1 0 -1.721069 -2.912769 0.198854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509215 0.000000 3 C 2.508031 1.316497 0.000000 4 C 3.580046 4.327876 4.799443 0.000000 5 C 2.534162 3.092228 3.688272 1.316390 0.000000 6 C 1.553374 2.537062 3.566217 2.501842 1.508418 7 H 1.086681 2.128802 3.209031 4.426795 3.452471 8 H 2.197427 1.077266 2.073211 4.870927 3.564436 9 H 2.841808 2.841338 3.188812 2.073669 1.075121 10 H 2.168421 3.458334 4.486270 2.622079 2.134720 11 H 2.162409 2.718448 3.892384 3.193033 2.136736 12 H 1.083614 2.141278 2.642057 3.498035 2.729280 13 H 3.488434 2.092101 1.073457 5.617569 4.483251 14 H 2.766907 2.092248 1.074485 4.692750 3.793388 15 H 3.889304 4.920336 5.515196 1.074917 2.094422 16 H 4.452364 4.995671 5.252115 1.073490 2.091278 6 7 8 9 10 6 C 0.000000 7 H 2.159581 0.000000 8 H 2.871107 2.514634 0.000000 9 H 2.197813 3.854947 3.254546 0.000000 10 H 1.084368 2.420820 3.809752 3.071109 0.000000 11 H 1.087114 2.514020 2.620578 2.551889 1.751744 12 H 2.165946 1.754565 3.074943 3.093516 2.531196 13 H 4.444286 4.108313 2.416487 3.801574 5.426187 14 H 3.858348 3.530645 3.042368 3.390785 4.650891 15 H 2.760394 4.548622 5.466983 3.043621 2.431028 16 H 3.483449 5.378304 5.555460 2.417790 3.693561 11 12 13 14 15 11 H 0.000000 12 H 3.050512 0.000000 13 H 4.597453 3.712724 0.000000 14 H 4.432094 2.455002 1.825277 0.000000 15 H 3.495297 3.744990 6.416727 5.366915 0.000000 16 H 4.101884 4.287365 5.968026 5.062077 1.824538 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): 6.9500770 1.9425406 1.6670237 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17345 -11.16854 -11.16829 -11.16780 -11.15871 Alpha occ. eigenvalues -- -11.15414 -1.09977 -1.04983 -0.97697 -0.86558 Alpha occ. eigenvalues -- -0.76632 -0.74760 -0.65300 -0.63729 -0.60028 Alpha occ. eigenvalues -- -0.59718 -0.54820 -0.52236 -0.50769 -0.47390 Alpha occ. eigenvalues -- -0.46469 -0.36983 -0.35244 Alpha virt. eigenvalues -- 0.18435 0.19615 0.29153 0.30104 0.30609 Alpha virt. eigenvalues -- 0.30972 0.33311 0.35868 0.36373 0.37548 Alpha virt. eigenvalues -- 0.38110 0.38925 0.43567 0.50502 0.52537 Alpha virt. eigenvalues -- 0.59853 0.60601 0.86642 0.87445 0.94265 Alpha virt. eigenvalues -- 0.94961 0.96951 1.01311 1.02757 1.04089 Alpha virt. eigenvalues -- 1.08782 1.10303 1.11554 1.11980 1.14089 Alpha virt. eigenvalues -- 1.17250 1.19472 1.29543 1.31547 1.34787 Alpha virt. eigenvalues -- 1.34950 1.38379 1.39999 1.40343 1.43602 Alpha virt. eigenvalues -- 1.44700 1.53596 1.59713 1.63907 1.65911 Alpha virt. eigenvalues -- 1.73978 1.77037 2.01166 2.08337 2.33130 Alpha virt. eigenvalues -- 2.48448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455851 0.270281 -0.079038 0.000504 -0.090870 0.248824 2 C 0.270281 5.289158 0.541887 0.000197 -0.000314 -0.091481 3 C -0.079038 0.541887 5.195662 0.000056 0.000127 0.000577 4 C 0.000504 0.000197 0.000056 5.195910 0.544377 -0.080463 5 C -0.090870 -0.000314 0.000127 0.544377 5.290738 0.265933 6 C 0.248824 -0.091481 0.000577 -0.080463 0.265933 5.462591 7 H 0.386787 -0.048595 0.001101 -0.000026 0.004097 -0.044808 8 H -0.040581 0.397787 -0.041067 0.000000 0.000153 0.000066 9 H -0.001640 0.004221 0.001662 -0.039030 0.395065 -0.039489 10 H -0.037563 0.003532 -0.000048 0.001948 -0.050544 0.393905 11 H -0.048624 -0.001413 0.000180 0.000750 -0.048238 0.383809 12 H 0.388755 -0.048865 0.001833 0.000909 -0.000309 -0.041448 13 H 0.002580 -0.051576 0.395979 0.000000 0.000003 -0.000071 14 H -0.001795 -0.054359 0.399409 0.000005 0.000073 0.000001 15 H 0.000014 -0.000001 0.000000 0.399769 -0.054792 -0.001847 16 H -0.000070 0.000001 0.000000 0.396769 -0.051757 0.002669 7 8 9 10 11 12 1 C 0.386787 -0.040581 -0.001640 -0.037563 -0.048624 0.388755 2 C -0.048595 0.397787 0.004221 0.003532 -0.001413 -0.048865 3 C 0.001101 -0.041067 0.001662 -0.000048 0.000180 0.001833 4 C -0.000026 0.000000 -0.039030 0.001948 0.000750 0.000909 5 C 0.004097 0.000153 0.395065 -0.050544 -0.048238 -0.000309 6 C -0.044808 0.000066 -0.039489 0.393905 0.383809 -0.041448 7 H 0.503980 -0.000685 0.000018 -0.002165 -0.000473 -0.021919 8 H -0.000685 0.460416 0.000075 -0.000038 0.001939 0.002209 9 H 0.000018 0.000075 0.441926 0.002173 -0.000101 0.000328 10 H -0.002165 -0.000038 0.002173 0.491734 -0.023278 -0.000771 11 H -0.000473 0.001939 -0.000101 -0.023278 0.514167 0.003157 12 H -0.021919 0.002209 0.000328 -0.000771 0.003157 0.489478 13 H -0.000063 -0.002094 0.000035 0.000001 0.000001 0.000055 14 H 0.000054 0.002298 0.000048 0.000000 0.000006 0.002249 15 H -0.000001 0.000000 0.002189 0.002394 0.000080 0.000049 16 H 0.000001 0.000000 -0.001943 0.000057 -0.000066 -0.000011 13 14 15 16 1 C 0.002580 -0.001795 0.000014 -0.000070 2 C -0.051576 -0.054359 -0.000001 0.000001 3 C 0.395979 0.399409 0.000000 0.000000 4 C 0.000000 0.000005 0.399769 0.396769 5 C 0.000003 0.000073 -0.054792 -0.051757 6 C -0.000071 0.000001 -0.001847 0.002669 7 H -0.000063 0.000054 -0.000001 0.000001 8 H -0.002094 0.002298 0.000000 0.000000 9 H 0.000035 0.000048 0.002189 -0.001943 10 H 0.000001 0.000000 0.002394 0.000057 11 H 0.000001 0.000006 0.000080 -0.000066 12 H 0.000055 0.002249 0.000049 -0.000011 13 H 0.466421 -0.021371 0.000000 0.000000 14 H -0.021371 0.464865 0.000000 0.000000 15 H 0.000000 0.000000 0.472592 -0.021976 16 H 0.000000 0.000000 -0.021976 0.467848 Mulliken atomic charges: 1 1 C -0.453415 2 C -0.210461 3 C -0.418321 4 C -0.421677 5 C -0.203740 6 C -0.458768 7 H 0.222697 8 H 0.219522 9 H 0.234465 10 H 0.218664 11 H 0.218105 12 H 0.224302 13 H 0.210101 14 H 0.208519 15 H 0.201531 16 H 0.208477 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006416 2 C 0.009061 3 C 0.000298 4 C -0.011669 5 C 0.030725 6 C -0.021999 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.085955 2 C 0.019088 3 C -0.136508 4 C -0.130769 5 C 0.001291 6 C 0.099470 7 H -0.042534 8 H 0.013666 9 H 0.030991 10 H -0.034410 11 H -0.025411 12 H -0.016515 13 H 0.033872 14 H 0.039313 15 H 0.032003 16 H 0.030497 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026906 2 C 0.032755 3 C -0.063322 4 C -0.068270 5 C 0.032282 6 C 0.039650 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 769.5745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3014 Y= 0.1511 Z= -0.0341 Tot= 0.3389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4322 YY= -40.4275 ZZ= -38.8467 XY= -0.6683 XZ= 0.0545 YZ= -2.1226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4699 YY= -1.5254 ZZ= 0.0554 XY= -0.6683 XZ= 0.0545 YZ= -2.1226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7916 YYY= -4.7628 ZZZ= -1.3263 XYY= -5.4864 XXY= 0.2660 XXZ= -0.3940 XZZ= 1.0504 YZZ= 3.3001 YYZ= 1.3918 XYZ= -1.6629 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -213.4732 YYYY= -769.8410 ZZZZ= -96.3066 XXXY= -1.1446 XXXZ= -4.7049 YYYX= -12.0244 YYYZ= -3.7819 ZZZX= -7.9428 ZZZY= 23.8108 XXYY= -147.6295 XXZZ= -51.2410 YYZZ= -139.9586 XXYZ= 8.9862 YYXZ= 0.7580 ZZXY= -5.0379 N-N= 2.177646284709D+02 E-N=-9.737475431779D+02 KE= 2.312807194194D+02 Exact polarizability: 59.703 -4.182 66.784 -2.070 -11.768 43.779 Approx polarizability: 51.881 -3.645 49.819 -2.969 -10.001 40.014 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016856 0.000007899 0.000001064 2 6 -0.000025447 0.000021671 -0.000011074 3 6 0.000046362 0.000037072 -0.000009048 4 6 0.000083276 0.000017034 -0.000051694 5 6 -0.000071528 -0.000090856 0.000067808 6 6 -0.000019477 0.000003720 0.000008695 7 1 -0.000001835 0.000000056 0.000000437 8 1 -0.000010472 -0.000003118 0.000010400 9 1 0.000035959 -0.000047160 0.000056171 10 1 -0.000003621 0.000002762 -0.000003077 11 1 -0.000005104 -0.000000971 0.000004765 12 1 -0.000000631 0.000001864 -0.000002037 13 1 0.000004894 0.000002259 -0.000000079 14 1 0.000013835 0.000008137 -0.000013802 15 1 -0.000036249 0.000045780 -0.000059623 16 1 0.000006894 -0.000006149 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090856 RMS 0.000031639 This type of calculation cannot be archived. Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 35 minutes 44.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 16:51:23 2010.