Entering Link 1 = C:\G09W\l1.exe PID= 4704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 19-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS \hf\Boat\ew109_boatTS_opt_QST2_SUCCESS.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) rhf/3-21g guess=tcheck geom=connec tivity ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=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=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------ Boat TS FAIL ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07006 1.20647 0.17855 H -1.09583 1.28086 1.2499 H -1.27622 2.12408 -0.33994 C -1.38967 0.00021 -0.41401 H -1.56691 0.00037 -1.47571 C -1.0702 -1.20631 0.17822 H -1.09656 -1.28125 1.24951 H -1.27612 -2.12366 -0.34083 C 1.06987 -1.2063 0.17864 H 1.0957 -1.28004 1.25005 H 1.27602 -2.12423 -0.33927 C 1.3897 -0.00021 -0.41425 H 1.56723 -0.00041 -1.47589 C 1.07033 1.20616 0.17829 H 1.0964 1.28034 1.24966 H 1.27642 2.12384 -0.34008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070055 1.206470 0.178548 2 1 0 -1.095830 1.280865 1.249900 3 1 0 -1.276217 2.124079 -0.339938 4 6 0 -1.389675 0.000205 -0.414015 5 1 0 -1.566913 0.000368 -1.475713 6 6 0 -1.070196 -1.206313 0.178217 7 1 0 -1.096562 -1.281251 1.249510 8 1 0 -1.276119 -2.123658 -0.340834 9 6 0 1.069874 -1.206300 0.178643 10 1 0 1.095696 -1.280036 1.250046 11 1 0 1.276017 -2.124227 -0.339272 12 6 0 1.389698 -0.000207 -0.414249 13 1 0 1.567229 -0.000408 -1.475886 14 6 0 1.070334 1.206160 0.178291 15 1 0 1.096399 1.280343 1.249656 16 1 0 1.276420 2.123836 -0.340085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.073935 1.808627 0.000000 4 C 1.381435 2.120152 2.128191 0.000000 5 H 2.106687 3.048041 2.425827 1.076390 0.000000 6 C 2.412783 2.708360 3.376750 1.381482 2.106725 7 H 2.708582 2.562116 3.762299 2.120226 3.048051 8 H 3.376681 3.762142 4.247737 2.128156 2.425695 9 C 3.225020 3.467542 4.106640 2.802905 3.338500 10 H 3.467174 3.370608 4.443199 3.253488 4.019786 11 H 4.106791 4.443621 4.956006 3.409503 3.726614 12 C 2.803189 3.253980 3.409578 2.779373 3.141378 13 H 3.339008 4.020379 3.726796 3.141791 3.134142 14 C 2.140389 2.417890 2.572438 2.802997 3.338373 15 H 2.417903 2.192229 2.977920 3.253785 4.019851 16 H 2.572253 2.977620 2.552637 3.409301 3.726031 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.073937 1.808613 0.000000 9 C 2.140071 2.417813 2.571981 0.000000 10 H 2.417714 2.192259 2.977936 1.074248 0.000000 11 H 2.571979 2.977242 2.552137 1.073928 1.808619 12 C 2.802996 3.254329 3.408961 1.381473 2.119971 13 H 3.338604 4.020464 3.725744 2.106894 3.048032 14 C 3.225197 3.468453 4.106461 2.412460 2.707485 15 H 3.467791 3.372068 4.443616 2.707612 2.560379 16 H 4.106719 4.444376 4.955468 3.376617 3.761319 11 12 13 14 15 11 H 0.000000 12 C 2.128380 0.000000 13 H 2.426376 1.076379 0.000000 14 C 3.376633 1.381456 2.106896 0.000000 15 H 3.761389 2.120003 3.048046 1.074247 0.000000 16 H 4.248063 2.128355 2.426319 1.073925 1.808636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5350905 3.7583890 2.3802523 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8298828988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS\hf\Boat\ew109_boatTS_opt_QST2_SUCCESS.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.602802355 A.U. after 1 cycles Convg = 0.2764D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.52D-03 2.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.13D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.66D-07 6.81D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.36D-10 5.38D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.74D-12 3.54D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03909 -0.94464 -0.87851 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66473 -0.62740 -0.61202 Alpha occ. eigenvalues -- -0.56348 -0.54063 -0.52289 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47666 -0.31340 -0.29215 Alpha virt. eigenvalues -- 0.14567 0.17062 0.26440 0.28738 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34066 0.35701 0.37637 0.38685 Alpha virt. eigenvalues -- 0.38925 0.42538 0.43025 0.48108 0.53555 Alpha virt. eigenvalues -- 0.59314 0.63300 0.84107 0.87172 0.96818 Alpha virt. eigenvalues -- 0.96902 0.98629 1.00489 1.01014 1.07033 Alpha virt. eigenvalues -- 1.08304 1.09465 1.12977 1.16183 1.18647 Alpha virt. eigenvalues -- 1.25692 1.25792 1.31741 1.32588 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37295 1.37370 1.40836 1.41339 Alpha virt. eigenvalues -- 1.43861 1.46692 1.47400 1.61229 1.78600 Alpha virt. eigenvalues -- 1.84857 1.86648 1.97380 2.11087 2.63454 Alpha virt. eigenvalues -- 2.69593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342034 0.395200 0.392460 0.439307 -0.043452 -0.105806 2 H 0.395200 0.477405 -0.023482 -0.054297 0.002372 0.000912 3 H 0.392460 -0.023482 0.468333 -0.044230 -0.002367 0.003246 4 C 0.439307 -0.054297 -0.044230 5.281982 0.407757 0.439172 5 H -0.043452 0.002372 -0.002367 0.407757 0.469692 -0.043450 6 C -0.105806 0.000912 0.003246 0.439172 -0.043450 5.342133 7 H 0.000910 0.001743 -0.000029 -0.054277 0.002371 0.395194 8 H 0.003247 -0.000029 -0.000059 -0.044239 -0.002368 0.392455 9 C -0.020007 0.000333 0.000120 -0.032999 0.000475 0.081233 10 H 0.000333 -0.000069 -0.000004 -0.000076 -0.000006 -0.016285 11 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009499 12 C -0.032965 -0.000074 0.000416 -0.086056 -0.000292 -0.032991 13 H 0.000473 -0.000006 -0.000007 -0.000295 0.000042 0.000472 14 C 0.081074 -0.016268 -0.009478 -0.032980 0.000472 -0.020011 15 H -0.016267 -0.001572 0.000226 -0.000077 -0.000006 0.000332 16 H -0.009480 0.000226 -0.000080 0.000416 -0.000007 0.000120 7 8 9 10 11 12 1 C 0.000910 0.003247 -0.020007 0.000333 0.000120 -0.032965 2 H 0.001743 -0.000029 0.000333 -0.000069 -0.000004 -0.000074 3 H -0.000029 -0.000059 0.000120 -0.000004 -0.000001 0.000416 4 C -0.054277 -0.044239 -0.032999 -0.000076 0.000417 -0.086056 5 H 0.002371 -0.002368 0.000475 -0.000006 -0.000007 -0.000292 6 C 0.395194 0.392455 0.081233 -0.016285 -0.009499 -0.032991 7 H 0.477373 -0.023481 -0.016273 -0.001573 0.000225 -0.000073 8 H -0.023481 0.468354 -0.009494 0.000227 -0.000081 0.000417 9 C -0.016273 -0.009494 5.342106 0.395213 0.392453 0.439167 10 H -0.001573 0.000227 0.395213 0.477426 -0.023477 -0.054331 11 H 0.000225 -0.000081 0.392453 -0.023477 0.468300 -0.044199 12 C -0.000073 0.000417 0.439167 -0.054331 -0.044199 5.282074 13 H -0.000006 -0.000007 -0.043411 0.002371 -0.002362 0.407734 14 C 0.000331 0.000120 -0.105912 0.000910 0.003247 0.439318 15 H -0.000069 -0.000004 0.000908 0.001747 -0.000029 -0.054328 16 H -0.000004 -0.000001 0.003247 -0.000029 -0.000059 -0.044205 13 14 15 16 1 C 0.000473 0.081074 -0.016267 -0.009480 2 H -0.000006 -0.016268 -0.001572 0.000226 3 H -0.000007 -0.009478 0.000226 -0.000080 4 C -0.000295 -0.032980 -0.000077 0.000416 5 H 0.000042 0.000472 -0.000006 -0.000007 6 C 0.000472 -0.020011 0.000332 0.000120 7 H -0.000006 0.000331 -0.000069 -0.000004 8 H -0.000007 0.000120 -0.000004 -0.000001 9 C -0.043411 -0.105912 0.000908 0.003247 10 H 0.002371 0.000910 0.001747 -0.000029 11 H -0.002362 0.003247 -0.000029 -0.000059 12 C 0.407734 0.439318 -0.054328 -0.044205 13 H 0.469599 -0.043404 0.002371 -0.002363 14 C -0.043404 5.342043 0.395218 0.392456 15 H 0.002371 0.395218 0.477409 -0.023480 16 H -0.002363 0.392456 -0.023480 0.468298 Mulliken atomic charges: 1 1 C -0.427181 2 H 0.217612 3 H 0.214937 4 C -0.219526 5 H 0.208774 6 C -0.427227 7 H 0.217638 8 H 0.214941 9 C -0.427159 10 H 0.217622 11 H 0.214956 12 C -0.219612 13 H 0.208798 14 C -0.427138 15 H 0.217621 16 H 0.214945 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005367 4 C -0.010752 6 C 0.005352 9 C 0.005418 12 C -0.010814 14 C 0.005428 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.985941 2 H 0.410408 3 H 0.528911 4 C -0.350324 5 H 0.443579 6 C -0.985989 7 H 0.410573 8 H 0.528751 9 C -0.985829 10 H 0.410284 11 H 0.528970 12 C -0.350579 13 H 0.443747 14 C -0.985870 15 H 0.410394 16 H 0.528915 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046622 2 H 0.000000 3 H 0.000000 4 C 0.093255 5 H 0.000000 6 C -0.046665 7 H 0.000000 8 H 0.000000 9 C -0.046575 10 H 0.000000 11 H 0.000000 12 C 0.093168 13 H 0.000000 14 C -0.046560 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7157 ZZ= -36.1415 XY= 0.0002 XZ= -0.0003 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9300 YY= 3.1779 ZZ= 2.7521 XY= 0.0002 XZ= -0.0003 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0032 YYY= 0.0013 ZZZ= 1.4116 XYY= 0.0013 XXY= 0.0004 XXZ= -2.2498 XZZ= 0.0004 YZZ= -0.0004 YYZ= -1.4205 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1982 YYYY= -307.7300 ZZZZ= -89.1520 XXXY= 0.0010 XXXZ= -0.0036 YYYX= -0.0061 YYYZ= 0.0006 ZZZX= -0.0028 ZZZY= 0.0002 XXYY= -116.4747 XXZZ= -75.9998 YYZZ= -68.2339 XXYZ= -0.0009 YYXZ= -0.0006 ZZXY= 0.0039 N-N= 2.288298828988D+02 E-N=-9.960052110278D+02 KE= 2.312132023769D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.554 0.002 74.166 -0.002 0.005 47.597 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010490 -0.000036988 -0.000051885 2 1 -0.000014748 -0.000007003 -0.000001258 3 1 0.000004998 -0.000001223 0.000001499 4 6 -0.000054297 0.000034438 0.000082196 5 1 0.000016176 0.000000595 0.000019622 6 6 0.000068201 -0.000008758 -0.000066025 7 1 -0.000011439 0.000012985 0.000003490 8 1 -0.000021036 -0.000000589 0.000012574 9 6 -0.000063394 -0.000007883 -0.000036500 10 1 0.000020155 -0.000011499 -0.000003282 11 1 0.000010696 0.000008236 -0.000010720 12 6 0.000064358 0.000045442 0.000113123 13 1 -0.000026818 0.000001402 0.000018780 14 6 0.000002101 -0.000031596 -0.000066589 15 1 0.000001240 0.000008137 -0.000006608 16 1 0.000014299 -0.000005696 -0.000008417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113123 RMS 0.000034820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2908 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 -1.049083 1.209640 0.188505 2 1 0 -1.110109 1.284175 1.259769 3 1 0 -1.275238 2.123449 -0.329886 4 6 0 -1.389674 -0.006360 -0.405707 5 1 0 -1.566889 -0.002475 -1.467408 6 6 0 -1.091172 -1.203138 0.184875 7 1 0 -1.082269 -1.277933 1.256274 8 1 0 -1.277094 -2.124288 -0.334259 9 6 0 1.090851 -1.203126 0.185304 10 1 0 1.081419 -1.276724 1.256796 11 1 0 1.276977 -2.124854 -0.332710 12 6 0 1.389700 -0.006771 -0.405938 13 1 0 1.567238 -0.003250 -1.467574 14 6 0 1.049364 1.209338 0.188251 15 1 0 1.110686 1.283656 1.259520 16 1 0 1.275450 2.123210 -0.330035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075587 0.000000 3 H 1.074673 1.805174 0.000000 4 C 1.395616 2.125428 2.134228 0.000000 5 H 2.116458 3.049854 2.428697 1.076397 0.000000 6 C 2.413148 2.709701 3.371208 1.367541 2.097126 7 H 2.707259 2.562261 3.757996 2.115083 3.046325 8 H 3.382358 3.766487 4.247739 2.122121 2.422828 9 C 3.225022 3.490754 4.114596 2.816833 3.352104 10 H 3.444168 3.370609 4.430865 3.237906 4.007310 11 H 4.098911 4.455967 4.955995 3.406519 3.725534 12 C 2.789387 3.269582 3.412553 2.779374 3.141363 13 H 3.325483 4.032871 3.727848 3.141799 3.134127 14 C 2.098447 2.411862 2.551047 2.789196 3.324828 15 H 2.411878 2.220796 2.987323 3.269392 4.032330 16 H 2.550872 2.987031 2.550688 3.412284 3.727070 6 7 8 9 10 6 C 0.000000 7 H 1.074044 0.000000 8 H 1.073585 1.812201 0.000000 9 C 2.182022 2.423844 2.593386 0.000000 10 H 2.423753 2.163688 2.968569 1.074057 0.000000 11 H 2.593372 2.967859 2.554072 1.073575 1.812207 12 C 2.816927 3.238739 3.405996 1.367532 2.114829 13 H 3.352232 4.007999 3.724705 2.097297 3.046301 14 C 3.225204 3.445439 4.098595 2.412822 2.706163 15 H 3.491015 3.372062 4.455975 2.708952 2.560549 16 H 4.114684 4.432041 4.955476 3.371078 3.757025 11 12 13 14 15 11 H 0.000000 12 C 2.122344 0.000000 13 H 2.423504 1.076385 0.000000 14 C 3.382313 1.395639 2.116676 0.000000 15 H 3.765739 2.125276 3.049854 1.075594 0.000000 16 H 4.248065 2.134393 2.429191 1.074662 1.805183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5350205 3.7577903 2.3799804 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8268156978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.603901886 A.U. after 11 cycles Convg = 0.4499D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012679486 0.002234736 0.001501297 2 1 -0.000698323 0.000133775 -0.000342643 3 1 0.000053565 -0.000135158 0.000124004 4 6 0.000038239 -0.003522046 -0.000484712 5 1 -0.000085474 -0.000137380 0.000036388 6 6 -0.011865792 0.001146680 -0.000318388 7 1 0.000628055 0.000200227 -0.000493993 8 1 -0.000138432 0.000070376 -0.000024128 9 6 0.011869300 0.001146774 -0.000286805 10 1 -0.000618573 0.000174962 -0.000501043 11 1 0.000127283 0.000079515 -0.000047948 12 6 -0.000028365 -0.003510414 -0.000452150 13 1 0.000076113 -0.000136490 0.000035904 14 6 -0.012688091 0.002244830 0.001488641 15 1 0.000685017 0.000149130 -0.000348391 16 1 -0.000034008 -0.000139519 0.000113967 ------------------------------------------------------------------- Cartesian Forces: Max 0.012688091 RMS 0.003676140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29069 NET REACTION COORDINATE UP TO THIS POINT = 0.29069 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027290 1.213084 0.190314 2 1 0 -1.124001 1.287451 1.260441 3 1 0 -1.274029 2.122687 -0.327975 4 6 0 -1.389473 -0.012625 -0.406079 5 1 0 -1.568299 -0.005130 -1.467404 6 6 0 -1.111487 -1.200547 0.183513 7 1 0 -1.068750 -1.274574 1.253980 8 1 0 -1.279712 -2.124838 -0.335515 9 6 0 1.111175 -1.200572 0.183940 10 1 0 1.068080 -1.273797 1.254439 11 1 0 1.279410 -2.125272 -0.334356 12 6 0 1.389500 -0.013025 -0.406221 13 1 0 1.568520 -0.005901 -1.467509 14 6 0 1.027567 1.212833 0.190037 15 1 0 1.124456 1.287198 1.260140 16 1 0 1.274432 2.122381 -0.328300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077058 0.000000 3 H 1.075584 1.800887 0.000000 4 C 1.410398 2.130249 2.139856 0.000000 5 H 2.127150 3.051115 2.431563 1.076312 0.000000 6 C 2.415108 2.711099 3.366292 1.355010 2.088833 7 H 2.705835 2.562628 3.753145 2.109780 3.044169 8 H 3.388500 3.770283 4.247535 2.116239 2.420251 9 C 3.224719 3.513563 4.122536 2.830650 3.366838 10 H 3.421625 3.371238 4.418779 3.222956 3.996053 11 H 4.091549 4.468382 4.956334 3.404609 3.726694 12 C 2.774901 3.284309 3.414934 2.778973 3.142411 13 H 3.312481 4.045261 3.729545 3.142674 3.136819 14 C 2.054857 2.404283 2.528539 2.774740 3.311958 15 H 2.404170 2.248457 2.995477 3.284153 4.044817 16 H 2.528578 2.995610 2.548460 3.414775 3.728938 6 7 8 9 10 6 C 0.000000 7 H 1.073874 0.000000 8 H 1.073314 1.814924 0.000000 9 C 2.222662 2.429513 2.615423 0.000000 10 H 2.429560 2.136831 2.960465 1.073866 0.000000 11 H 2.615281 2.959790 2.559122 1.073314 1.814922 12 C 2.830712 3.223471 3.404327 1.354999 2.109656 13 H 3.366822 3.996401 3.726087 2.088944 3.044175 14 C 3.224903 3.422530 4.091428 2.414861 2.705166 15 H 3.513892 3.372368 4.468571 2.710606 2.561621 16 H 4.122670 4.419662 4.956063 3.366164 3.752555 11 12 13 14 15 11 H 0.000000 12 C 2.116335 0.000000 13 H 2.420610 1.076304 0.000000 14 C 3.388416 1.410407 2.127299 0.000000 15 H 3.769798 2.130161 3.051124 1.077050 0.000000 16 H 4.247660 2.139923 2.431844 1.075589 1.800878 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5327183 3.7579651 2.3794042 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8155735359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.607005687 A.U. after 10 cycles Convg = 0.9590D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023692576 0.003946378 0.002840777 2 1 -0.001082132 0.000245942 -0.000748688 3 1 0.000232148 -0.000278044 0.000222444 4 6 0.000385688 -0.005464156 -0.001303074 5 1 -0.000264376 -0.000228724 0.000018388 6 6 -0.021345106 0.001360818 -0.000062887 7 1 0.001027598 0.000323437 -0.000943843 8 1 -0.000420019 0.000091695 -0.000032606 9 6 0.021348276 0.001334882 -0.000078282 10 1 -0.001023316 0.000313376 -0.000938014 11 1 0.000415501 0.000096488 -0.000039887 12 6 -0.000388502 -0.005457806 -0.001265526 13 1 0.000261127 -0.000228328 0.000020682 14 6 -0.023688893 0.003973903 0.002834755 15 1 0.001083858 0.000252408 -0.000744501 16 1 -0.000234427 -0.000282267 0.000220261 ------------------------------------------------------------------- Cartesian Forces: Max 0.023692576 RMS 0.006703329 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 0.58126 # 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 -1.004704 1.216545 0.192272 2 1 0 -1.135911 1.290619 1.259751 3 1 0 -1.270982 2.121626 -0.326091 4 6 0 -1.388936 -0.017943 -0.407021 5 1 0 -1.571275 -0.007286 -1.467585 6 6 0 -1.131474 -1.198888 0.182724 7 1 0 -1.057143 -1.271588 1.250896 8 1 0 -1.285290 -2.125351 -0.336271 9 6 0 1.131165 -1.198933 0.183146 10 1 0 1.056510 -1.270892 1.251350 11 1 0 1.284953 -2.125766 -0.335185 12 6 0 1.388959 -0.018339 -0.407134 13 1 0 1.571458 -0.008051 -1.467667 14 6 0 1.004983 1.216314 0.191999 15 1 0 1.136396 1.290421 1.259455 16 1 0 1.271360 2.121312 -0.326451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078060 0.000000 3 H 1.076465 1.795471 0.000000 4 C 1.425043 2.134125 2.144347 0.000000 5 H 2.138665 3.051633 2.434225 1.076177 0.000000 6 C 2.418776 2.712500 3.362168 1.344885 2.082512 7 H 2.704485 2.563433 3.747869 2.104852 3.041863 8 H 3.395048 3.773387 4.247014 2.111140 2.418234 9 C 3.224369 3.535051 4.129861 2.844985 3.383506 10 H 3.399646 3.371665 4.406214 3.209405 3.986798 11 H 4.085558 4.480636 4.957140 3.405548 3.732068 12 C 2.759321 3.296491 3.414866 2.777895 3.144466 13 H 3.300249 4.056502 3.730709 3.144678 3.142734 14 C 2.009688 2.393543 2.503603 2.759178 3.299776 15 H 2.393459 2.272308 3.000055 3.296401 4.056140 16 H 2.503626 3.000174 2.542342 3.414685 3.730106 6 7 8 9 10 6 C 0.000000 7 H 1.073221 0.000000 8 H 1.073009 1.816607 0.000000 9 C 2.262638 2.435993 2.639564 0.000000 10 H 2.436067 2.113653 2.955447 1.073225 0.000000 11 H 2.639403 2.954773 2.570243 1.073004 1.816614 12 C 2.845032 3.209846 3.405309 1.344876 2.104752 13 H 3.383449 3.987061 3.731492 2.082605 3.041873 14 C 3.224552 3.400483 4.085480 2.418557 2.703900 15 H 3.535427 3.372770 4.480893 2.712075 2.562571 16 H 4.129963 4.407008 4.956884 3.362049 3.747354 11 12 13 14 15 11 H 0.000000 12 C 2.111219 0.000000 13 H 2.418537 1.076170 0.000000 14 C 3.394968 1.425049 2.138797 0.000000 15 H 3.772967 2.134048 3.051639 1.078065 0.000000 16 H 4.247109 2.144399 2.434465 1.076461 1.795464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5279355 3.7584783 2.3784443 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7921318130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.611623780 A.U. after 11 cycles Convg = 0.3497D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031700062 0.004598441 0.003316815 2 1 -0.001159186 0.000316369 -0.000812713 3 1 0.000554779 -0.000301063 0.000246015 4 6 0.000924273 -0.006006459 -0.001782777 5 1 -0.000423531 -0.000222155 0.000008690 6 6 -0.027586638 0.001279745 -0.000027855 7 1 0.001137991 0.000342028 -0.000947237 8 1 -0.000917561 -0.000010747 -0.000012670 9 6 0.027587794 0.001259381 -0.000030450 10 1 -0.001132902 0.000333472 -0.000949872 11 1 0.000914145 -0.000010044 -0.000020101 12 6 -0.000928771 -0.006002706 -0.001750525 13 1 0.000421930 -0.000221558 0.000010786 14 6 -0.031697493 0.004622519 0.003327448 15 1 0.001159866 0.000322125 -0.000816687 16 1 -0.000554757 -0.000299347 0.000241134 ------------------------------------------------------------------- Cartesian Forces: Max 0.031700062 RMS 0.008769610 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 0.87185 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981602 1.219664 0.194160 2 1 0 -1.145271 1.293551 1.258104 3 1 0 -1.265299 2.120341 -0.324461 4 6 0 -1.388116 -0.022236 -0.408190 5 1 0 -1.575110 -0.008702 -1.467758 6 6 0 -1.151265 -1.197889 0.182299 7 1 0 -1.047740 -1.269087 1.247578 8 1 0 -1.294522 -2.125971 -0.336383 9 6 0 1.150956 -1.197949 0.182719 10 1 0 1.047147 -1.268455 1.248016 11 1 0 1.294156 -2.126376 -0.335353 12 6 0 1.388137 -0.022629 -0.408281 13 1 0 1.575285 -0.009461 -1.467821 14 6 0 0.981883 1.219450 0.193891 15 1 0 1.145760 1.293400 1.257797 16 1 0 1.265676 2.120026 -0.324851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078992 0.000000 3 H 1.077344 1.789552 0.000000 4 C 1.438886 2.137007 2.147727 0.000000 5 H 2.150140 3.051384 2.436378 1.076027 0.000000 6 C 2.423528 2.713792 3.358640 1.336763 2.077619 7 H 2.703321 2.564515 3.742574 2.100491 3.039694 8 H 3.401862 3.775949 4.246429 2.107040 2.416933 9 C 3.223784 3.554811 4.136008 2.859784 3.401444 10 H 3.378931 3.372043 4.393635 3.197904 3.979779 11 H 4.081107 4.492861 4.958379 3.409881 3.741600 12 C 2.742606 3.305650 3.411754 2.776253 3.146985 13 H 3.287948 4.065702 3.729912 3.147178 3.150396 14 C 1.963485 2.379669 2.475908 2.742477 3.287499 15 H 2.379587 2.291032 3.000096 3.305592 4.065373 16 H 2.475941 3.000246 2.530975 3.411576 3.729315 6 7 8 9 10 6 C 0.000000 7 H 1.072663 0.000000 8 H 1.072795 1.817714 0.000000 9 C 2.302221 2.444024 2.666656 0.000000 10 H 2.444125 2.094888 2.954499 1.072663 0.000000 11 H 2.666483 2.953826 2.588677 1.072791 1.817718 12 C 2.859822 3.198285 3.409673 1.336755 2.100400 13 H 3.401372 3.979989 3.741064 2.077701 3.039699 14 C 3.223970 3.379711 4.081060 2.423330 2.702798 15 H 3.555213 3.373113 4.493159 2.713419 2.563772 16 H 4.136106 4.394374 4.958149 3.358534 3.742122 11 12 13 14 15 11 H 0.000000 12 C 2.107108 0.000000 13 H 2.417198 1.076022 0.000000 14 C 3.401788 1.438893 2.150264 0.000000 15 H 3.775581 2.136936 3.051382 1.078991 0.000000 16 H 4.246511 2.147773 2.436587 1.077344 1.789543 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5223680 3.7589891 2.3772752 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7724097001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.617187985 A.U. after 11 cycles Convg = 0.3471D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036513232 0.004472476 0.003372875 2 1 -0.000961685 0.000349472 -0.000825391 3 1 0.000960950 -0.000281449 0.000219288 4 6 0.001575730 -0.005348929 -0.002186615 5 1 -0.000576980 -0.000136261 0.000003313 6 6 -0.030887577 0.000754346 0.000268763 7 1 0.000996660 0.000292426 -0.000899828 8 1 -0.001554718 -0.000106092 0.000033667 9 6 0.030889021 0.000733883 0.000264437 10 1 -0.000992951 0.000284952 -0.000899338 11 1 0.001551793 -0.000105105 0.000027696 12 6 -0.001579930 -0.005344990 -0.002156586 13 1 0.000575272 -0.000135490 0.000005377 14 6 -0.036510050 0.004497743 0.003381335 15 1 0.000964039 0.000354660 -0.000825296 16 1 -0.000962808 -0.000281642 0.000216301 ------------------------------------------------------------------- Cartesian Forces: Max 0.036513232 RMS 0.009921715 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 1.16243 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958200 1.222317 0.195905 2 1 0 -1.151739 1.296296 1.255697 3 1 0 -1.256763 2.118949 -0.323138 4 6 0 -1.386958 -0.025474 -0.409517 5 1 0 -1.579733 -0.009217 -1.467876 6 6 0 -1.170855 -1.197471 0.182210 7 1 0 -1.040763 -1.267203 1.244192 8 1 0 -1.308013 -2.126672 -0.335851 9 6 0 1.170548 -1.197544 0.182628 10 1 0 1.040194 -1.266623 1.244624 11 1 0 1.307626 -2.127069 -0.334863 12 6 0 1.386975 -0.025864 -0.409591 13 1 0 1.579894 -0.009970 -1.467924 14 6 0 0.958483 1.222119 0.195643 15 1 0 1.152249 1.296183 1.255389 16 1 0 1.257125 2.118635 -0.323552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079856 0.000000 3 H 1.078190 1.783398 0.000000 4 C 1.451672 2.139005 2.150107 0.000000 5 H 2.161284 3.050475 2.437996 1.075896 0.000000 6 C 2.429153 2.715072 3.355801 1.330570 2.074105 7 H 2.702487 2.565926 3.737541 2.096783 3.037818 8 H 3.408938 3.778115 4.245949 2.103970 2.416388 9 C 3.222960 3.572636 4.140865 2.874929 3.420575 10 H 3.359794 3.372424 4.381323 3.188683 3.975267 11 H 4.078489 4.505306 4.960332 3.418048 3.755777 12 C 2.724781 3.311550 3.405445 2.773933 3.149858 13 H 3.275482 4.072623 3.726856 3.150028 3.159628 14 C 1.916684 2.362680 2.445558 2.724665 3.275061 15 H 2.362617 2.303988 2.995335 3.311535 4.072342 16 H 2.445586 2.995479 2.513889 3.405256 3.726258 6 7 8 9 10 6 C 0.000000 7 H 1.072191 0.000000 8 H 1.072666 1.818418 0.000000 9 C 2.341403 2.453909 2.697288 0.000000 10 H 2.454026 2.080957 2.958320 1.072194 0.000000 11 H 2.697107 2.957654 2.615639 1.072662 1.818423 12 C 2.874959 3.189018 3.417864 1.330562 2.096704 13 H 3.420486 3.975432 3.755266 2.074179 3.037823 14 C 3.223147 3.360531 4.078466 2.428972 2.702013 15 H 3.573072 3.373482 4.505649 2.714742 2.565278 16 H 4.140947 4.382010 4.960112 3.355705 3.737139 11 12 13 14 15 11 H 0.000000 12 C 2.104030 0.000000 13 H 2.416623 1.075890 0.000000 14 C 3.408870 1.451680 2.161399 0.000000 15 H 3.777790 2.138940 3.050467 1.079858 0.000000 16 H 4.246019 2.150149 2.438181 1.078189 1.783390 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5164869 3.7592702 2.3759349 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7599711188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623221361 A.U. after 11 cycles Convg = 0.2994D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038429940 0.003801076 0.003113815 2 1 -0.000600528 0.000345115 -0.000801317 3 1 0.001361830 -0.000242866 0.000158176 4 6 0.002256113 -0.004186829 -0.002365390 5 1 -0.000690676 0.000003584 0.000014715 6 6 -0.032046883 0.000269936 0.000566113 7 1 0.000710178 0.000182766 -0.000796286 8 1 -0.002228235 -0.000177117 0.000095686 9 6 0.032047474 0.000250904 0.000564775 10 1 -0.000706409 0.000176277 -0.000797196 11 1 0.002225711 -0.000176796 0.000090459 12 6 -0.002260231 -0.004182651 -0.002337502 13 1 0.000689265 0.000004321 0.000016480 14 6 -0.038426270 0.003824536 0.003125796 15 1 0.000601805 0.000349966 -0.000803278 16 1 -0.001363084 -0.000242221 0.000154956 ------------------------------------------------------------------- Cartesian Forces: Max 0.038429940 RMS 0.010340556 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 1.45303 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934814 1.224428 0.197461 2 1 0 -1.155126 1.298823 1.252715 3 1 0 -1.245545 2.117497 -0.322195 4 6 0 -1.385430 -0.027790 -0.410903 5 1 0 -1.585001 -0.008697 -1.467855 6 6 0 -1.190325 -1.197432 0.182380 7 1 0 -1.036316 -1.266128 1.240862 8 1 0 -1.326075 -2.127350 -0.334708 9 6 0 1.190019 -1.197516 0.182798 10 1 0 1.035773 -1.265592 1.241286 11 1 0 1.325670 -2.127741 -0.333756 12 6 0 1.385445 -0.028178 -0.410961 13 1 0 1.585152 -0.009444 -1.467888 14 6 0 0.935100 1.224244 0.197205 15 1 0 1.155645 1.298746 1.252402 16 1 0 1.245899 2.117185 -0.322629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080570 0.000000 3 H 1.078966 1.777285 0.000000 4 C 1.463288 2.140226 2.151673 0.000000 5 H 2.171777 3.048918 2.438948 1.075797 0.000000 6 C 2.435348 2.716274 3.353565 1.325938 2.071747 7 H 2.702194 2.567728 3.733074 2.093726 3.036335 8 H 3.416241 3.779920 4.245629 2.101780 2.416558 9 C 3.221947 3.588333 4.144430 2.890272 3.440738 10 H 3.342602 3.372892 4.369689 3.181840 3.973372 11 H 4.077869 4.518028 4.963197 3.430132 3.774723 12 C 2.706068 3.314099 3.396161 2.770875 3.152928 13 H 3.262830 4.077054 3.721470 3.153080 3.170153 14 C 1.869914 2.342799 2.413066 2.705964 3.262434 15 H 2.342742 2.310771 2.985870 3.314112 4.076805 16 H 2.413093 2.986025 2.491444 3.395968 3.720874 6 7 8 9 10 6 C 0.000000 7 H 1.071831 0.000000 8 H 1.072639 1.818814 0.000000 9 C 2.380344 2.465923 2.731873 0.000000 10 H 2.466058 2.072090 2.967274 1.071832 0.000000 11 H 2.731685 2.966610 2.651745 1.072636 1.818818 12 C 2.890294 3.182132 3.429968 1.325931 2.093654 13 H 3.440636 3.973497 3.774238 2.071813 3.036339 14 C 3.222137 3.343299 4.077870 2.435182 2.701764 15 H 3.588792 3.373930 4.518405 2.715982 2.567163 16 H 4.144503 4.370333 4.962990 3.353479 3.732716 11 12 13 14 15 11 H 0.000000 12 C 2.101832 0.000000 13 H 2.416769 1.075792 0.000000 14 C 3.416177 1.463297 2.171886 0.000000 15 H 3.779632 2.140166 3.048904 1.080569 0.000000 16 H 4.245690 2.151710 2.439110 1.078966 1.777276 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5110289 3.7588381 2.3743978 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7607980671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.629364856 A.U. after 11 cycles Convg = 0.2410D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037939197 0.002813500 0.002612114 2 1 -0.000218943 0.000323497 -0.000706687 3 1 0.001660015 -0.000201036 0.000086237 4 6 0.002867480 -0.002897695 -0.002335940 5 1 -0.000753732 0.000157708 0.000046841 6 6 -0.031821611 -0.000057379 0.000789993 7 1 0.000377450 0.000047096 -0.000668435 8 1 -0.002848982 -0.000189919 0.000161015 9 6 0.031822328 -0.000075130 0.000788342 10 1 -0.000374482 0.000041249 -0.000668056 11 1 0.002846792 -0.000189930 0.000156480 12 6 -0.002870973 -0.002893519 -0.002309786 13 1 0.000752208 0.000158482 0.000048498 14 6 -0.037935958 0.002835834 0.002622152 15 1 0.000220893 0.000328126 -0.000706489 16 1 -0.001661681 -0.000200883 0.000083722 ------------------------------------------------------------------- Cartesian Forces: Max 0.037939197 RMS 0.010210659 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 1.74363 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911801 1.225956 0.198793 2 1 0 -1.155769 1.301141 1.249395 3 1 0 -1.232194 2.115985 -0.321648 4 6 0 -1.383525 -0.029316 -0.412279 5 1 0 -1.590755 -0.007096 -1.467620 6 6 0 -1.209838 -1.197609 0.182752 7 1 0 -1.034337 -1.265972 1.237662 8 1 0 -1.348937 -2.127825 -0.333029 9 6 0 1.209532 -1.197705 0.183169 10 1 0 1.033814 -1.265479 1.238084 11 1 0 1.348515 -2.128212 -0.332108 12 6 0 1.383538 -0.029701 -0.412321 13 1 0 1.590894 -0.007837 -1.467640 14 6 0 0.912088 1.225786 0.198543 15 1 0 1.156303 1.301098 1.249081 16 1 0 1.232535 2.115675 -0.322101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081174 0.000000 3 H 1.079658 1.771437 0.000000 4 C 1.473648 2.140829 2.152541 0.000000 5 H 2.181359 3.046780 2.439117 1.075725 0.000000 6 C 2.441875 2.717426 3.351839 1.322550 2.070301 7 H 2.702586 2.570011 3.729374 2.091305 3.035279 8 H 3.423707 3.781426 4.245431 2.100290 2.417284 9 C 3.220936 3.602182 4.146976 2.905793 3.461829 10 H 3.327581 3.373713 4.359112 3.177314 3.974006 11 H 4.079379 4.531341 4.967231 3.446133 3.798398 12 C 2.686767 3.313687 3.384412 2.767063 3.156039 13 H 3.250035 4.079198 3.713993 3.156171 3.181649 14 C 1.823889 2.320776 2.379286 2.686675 3.249665 15 H 2.320734 2.312072 2.972566 3.313735 4.078990 16 H 2.379308 2.972720 2.464730 3.384211 3.713400 6 7 8 9 10 6 C 0.000000 7 H 1.071592 0.000000 8 H 1.072697 1.819019 0.000000 9 C 2.419370 2.480235 2.770803 0.000000 10 H 2.480385 2.068152 2.981533 1.071595 0.000000 11 H 2.770609 2.980876 2.697453 1.072693 1.819024 12 C 2.905808 3.177567 3.445988 1.322543 2.091241 13 H 3.461712 3.974092 3.797934 2.070361 3.035283 14 C 3.221128 3.328243 4.079400 2.441724 2.702196 15 H 3.602668 3.374743 4.531756 2.717171 2.569522 16 H 4.147037 4.359714 4.967032 3.351762 3.729057 11 12 13 14 15 11 H 0.000000 12 C 2.100336 0.000000 13 H 2.417472 1.075720 0.000000 14 C 3.423647 1.473658 2.181460 0.000000 15 H 3.781173 2.140775 3.046761 1.081176 0.000000 16 H 4.245483 2.152575 2.439258 1.079657 1.771428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5065468 3.7568857 2.3724794 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7741832107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.635355205 A.U. after 11 cycles Convg = 0.1997D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035464753 0.001727971 0.002012160 2 1 0.000104303 0.000287403 -0.000587026 3 1 0.001800538 -0.000172524 0.000018415 4 6 0.003323530 -0.001764225 -0.002126471 5 1 -0.000770047 0.000299399 0.000087950 6 6 -0.030765552 -0.000149120 0.000904069 7 1 0.000054481 -0.000093506 -0.000543472 8 1 -0.003355393 -0.000139345 0.000220222 9 6 0.030765909 -0.000165798 0.000904120 10 1 -0.000051605 -0.000098606 -0.000543977 11 1 0.003353531 -0.000139775 0.000216207 12 6 -0.003326690 -0.001760002 -0.002102089 13 1 0.000768670 0.000300118 0.000089301 14 6 -0.035461143 0.001748292 0.002023187 15 1 -0.000103493 0.000291778 -0.000588445 16 1 -0.001801792 -0.000172061 0.000015848 ------------------------------------------------------------------- Cartesian Forces: Max 0.035464753 RMS 0.009675459 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 2.03423 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889573 1.226887 0.199883 2 1 0 -1.154111 1.303219 1.245907 3 1 0 -1.217519 2.114351 -0.321492 4 6 0 -1.381272 -0.030210 -0.413583 5 1 0 -1.596874 -0.004428 -1.467113 6 6 0 -1.229667 -1.197834 0.183270 7 1 0 -1.034770 -1.266822 1.234612 8 1 0 -1.376712 -2.127853 -0.330920 9 6 0 1.229362 -1.197940 0.183687 10 1 0 1.034268 -1.266367 1.235032 11 1 0 1.376275 -2.128239 -0.330028 12 6 0 1.381283 -0.030592 -0.413610 13 1 0 1.597003 -0.005163 -1.467120 14 6 0 0.889862 1.226729 0.199639 15 1 0 1.154650 1.303211 1.245588 16 1 0 1.217851 2.114043 -0.321964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081653 0.000000 3 H 1.080265 1.765982 0.000000 4 C 1.482700 2.140920 2.152775 0.000000 5 H 2.189814 3.044085 2.438357 1.075674 0.000000 6 C 2.448512 2.718487 3.350448 1.320061 2.069497 7 H 2.703762 2.572835 3.726552 2.089454 3.034619 8 H 3.431230 3.782617 4.245201 2.099277 2.418334 9 C 3.220238 3.614561 4.148940 2.921597 3.483851 10 H 3.314968 3.375188 4.350007 3.175035 3.977057 11 H 4.083105 4.545474 4.972667 3.465945 3.826637 12 C 2.667286 3.310781 3.370911 2.762555 3.159110 13 H 3.237268 4.079339 3.704907 3.159223 3.193877 14 C 1.779436 2.297467 2.345316 2.667206 3.236923 15 H 2.297427 2.308761 2.956496 3.310854 4.079160 16 H 2.345337 2.956663 2.435370 3.370705 3.704317 6 7 8 9 10 6 C 0.000000 7 H 1.071478 0.000000 8 H 1.072824 1.819118 0.000000 9 C 2.459029 2.497094 2.814459 0.000000 10 H 2.497259 2.069038 3.001198 1.071480 0.000000 11 H 2.814261 3.000546 2.752987 1.072820 1.819122 12 C 2.921606 3.175250 3.465816 1.320055 2.089396 13 H 3.483721 3.977105 3.826192 2.069551 3.034622 14 C 3.220431 3.315596 4.083145 2.448374 2.703408 15 H 3.615067 3.376203 4.545918 2.718267 2.572418 16 H 4.148992 4.350572 4.972476 3.350380 3.726272 11 12 13 14 15 11 H 0.000000 12 C 2.099318 0.000000 13 H 2.418502 1.075670 0.000000 14 C 3.431174 1.482709 2.189907 0.000000 15 H 3.782398 2.140872 3.044060 1.081652 0.000000 16 H 4.245247 2.152805 2.438477 1.080265 1.765973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5036051 3.7522804 2.3698601 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7958041337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.640994981 A.U. after 11 cycles Convg = 0.1918D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031370881 0.000695690 0.001386942 2 1 0.000313600 0.000240254 -0.000446573 3 1 0.001766079 -0.000165458 -0.000033747 4 6 0.003540175 -0.000852227 -0.001822861 5 1 -0.000746742 0.000409247 0.000129521 6 6 -0.029216467 -0.000082482 0.000944168 7 1 -0.000233357 -0.000221629 -0.000440691 8 1 -0.003717872 -0.000026782 0.000269754 9 6 0.029217105 -0.000097850 0.000943946 10 1 0.000235554 -0.000226231 -0.000440348 11 1 0.003716305 -0.000027446 0.000266158 12 6 -0.003542621 -0.000848296 -0.001800182 13 1 0.000745280 0.000409929 0.000130833 14 6 -0.031368485 0.000714118 0.001394955 15 1 -0.000311975 0.000244515 -0.000445963 16 1 -0.001767462 -0.000165351 -0.000035912 ------------------------------------------------------------------- Cartesian Forces: Max 0.031370881 RMS 0.008841169 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 2.32482 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868665 1.227219 0.200724 2 1 0 -1.150883 1.305011 1.242406 3 1 0 -1.202387 2.112511 -0.321705 4 6 0 -1.378745 -0.030586 -0.414793 5 1 0 -1.603290 -0.000756 -1.466310 6 6 0 -1.250161 -1.197996 0.183910 7 1 0 -1.037608 -1.268722 1.231700 8 1 0 -1.409753 -2.127142 -0.328460 9 6 0 1.249856 -1.198113 0.184327 10 1 0 1.037123 -1.268305 1.232121 11 1 0 1.409303 -2.127528 -0.327594 12 6 0 1.378755 -0.030966 -0.414805 13 1 0 1.603406 -0.001484 -1.466305 14 6 0 0.868956 1.227074 0.200486 15 1 0 1.151437 1.305039 1.242088 16 1 0 1.202707 2.112203 -0.322196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082036 0.000000 3 H 1.080761 1.761009 0.000000 4 C 1.490341 2.140572 2.152355 0.000000 5 H 2.196952 3.040862 2.436542 1.075639 0.000000 6 C 2.455094 2.719432 3.349236 1.318265 2.069133 7 H 2.705767 2.576246 3.724641 2.088132 3.034303 8 H 3.438684 3.783426 4.244727 2.098562 2.419438 9 C 3.220348 3.626115 4.150879 2.937960 3.506952 10 H 3.305064 3.377785 4.342775 3.175011 3.982461 11 H 4.089326 4.560896 4.979848 3.489696 3.859476 12 C 2.648170 3.306093 3.356405 2.757500 3.162147 13 H 3.224877 4.078008 3.694802 3.162238 3.206696 14 C 1.737622 2.274076 2.312390 2.648101 3.224559 15 H 2.274051 2.302320 2.939038 3.306201 4.077872 16 H 2.312407 2.939205 2.405095 3.356191 3.694214 6 7 8 9 10 6 C 0.000000 7 H 1.071469 0.000000 8 H 1.072989 1.819197 0.000000 9 C 2.500018 2.516837 2.863489 0.000000 10 H 2.517014 2.074731 3.026585 1.071473 0.000000 11 H 2.863288 3.025941 2.819056 1.072986 1.819201 12 C 2.937962 3.175190 3.489583 1.318259 2.088081 13 H 3.506807 3.982471 3.859046 2.069180 3.034306 14 C 3.220543 3.305659 4.089385 2.454970 2.705451 15 H 3.626651 3.378797 4.561379 2.719248 2.575900 16 H 4.150919 4.343301 4.979663 3.349177 3.724400 11 12 13 14 15 11 H 0.000000 12 C 2.098598 0.000000 13 H 2.419587 1.075635 0.000000 14 C 3.438633 1.490349 2.197035 0.000000 15 H 3.783241 2.140531 3.040834 1.082038 0.000000 16 H 4.244766 2.152381 2.436641 1.080760 1.761002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5025812 3.7434433 2.3660099 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8118110742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646137376 A.U. after 11 cycles Convg = 0.1996D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026041674 -0.000188007 0.000827296 2 1 0.000403222 0.000181250 -0.000310924 3 1 0.001560549 -0.000162833 -0.000076175 4 6 0.003445784 -0.000241164 -0.001473253 5 1 -0.000692369 0.000479244 0.000163974 6 6 -0.027379654 0.000131815 0.000909111 7 1 -0.000480821 -0.000331120 -0.000358991 8 1 -0.003908358 0.000128159 0.000307229 9 6 0.027380056 0.000117491 0.000910236 10 1 0.000483054 -0.000335157 -0.000359452 11 1 0.003907060 0.000127280 0.000303983 12 6 -0.003447870 -0.000237414 -0.001452338 13 1 0.000691135 0.000479778 0.000164996 14 6 -0.026038601 -0.000171762 0.000835559 15 1 -0.000403300 0.000185078 -0.000312735 16 1 -0.001561561 -0.000162636 -0.000078516 ------------------------------------------------------------------- Cartesian Forces: Max 0.027380056 RMS 0.007806889 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 2.61537 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849779 1.226968 0.201322 2 1 0 -1.146767 1.306400 1.239018 3 1 0 -1.187940 2.110391 -0.322262 4 6 0 -1.376104 -0.030585 -0.415894 5 1 0 -1.609946 0.003827 -1.465217 6 6 0 -1.271734 -1.197967 0.184650 7 1 0 -1.043073 -1.271747 1.228906 8 1 0 -1.448227 -2.125368 -0.325763 9 6 0 1.271429 -1.198097 0.185068 10 1 0 1.042608 -1.271368 1.229327 11 1 0 1.447764 -2.125756 -0.324923 12 6 0 1.376113 -0.030962 -0.415890 13 1 0 1.610051 0.003103 -1.465199 14 6 0 0.850072 1.226835 0.201090 15 1 0 1.147317 1.306465 1.238694 16 1 0 1.188251 2.110084 -0.322774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082277 0.000000 3 H 1.081170 1.756614 0.000000 4 C 1.496468 2.139827 2.151267 0.000000 5 H 2.202563 3.037124 2.433526 1.075614 0.000000 6 C 2.461430 2.720140 3.348016 1.316939 2.068999 7 H 2.708665 2.580251 3.723703 2.087285 3.034260 8 H 3.445884 3.783709 4.243750 2.097961 2.420327 9 C 3.221914 3.637442 4.153549 2.955279 3.531343 10 H 3.298425 3.382062 4.338094 3.177493 3.990330 11 H 4.098342 4.577904 4.989177 3.517421 3.896792 12 C 2.630197 3.300331 3.341934 2.752218 3.165256 13 H 3.213395 4.075711 3.684524 3.165328 3.219997 14 C 1.699852 2.251887 2.282117 2.630141 3.213101 15 H 2.251855 2.294084 2.921695 3.300458 4.075598 16 H 2.282134 2.921885 2.376190 3.341714 3.683938 6 7 8 9 10 6 C 0.000000 7 H 1.071540 0.000000 8 H 1.073193 1.819289 0.000000 9 C 2.543163 2.540067 2.918444 0.000000 10 H 2.540259 2.085680 3.058084 1.071543 0.000000 11 H 2.918241 3.057447 2.895992 1.073190 1.819292 12 C 2.955274 3.177634 3.517323 1.316933 2.087240 13 H 3.531184 3.990302 3.896380 2.069041 3.034261 14 C 3.222111 3.298987 4.098417 2.461319 2.708387 15 H 3.637993 3.383058 4.578412 2.719992 2.579976 16 H 4.153578 4.338582 4.988996 3.347967 3.723500 11 12 13 14 15 11 H 0.000000 12 C 2.097992 0.000000 13 H 2.420457 1.075610 0.000000 14 C 3.445837 1.496475 2.202637 0.000000 15 H 3.783557 2.139791 3.037089 1.082274 0.000000 16 H 4.243783 2.151289 2.433602 1.081169 1.756605 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5038606 3.7283694 2.3602213 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8011638446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.650688969 A.U. after 11 cycles Convg = 0.2143D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019989519 -0.000847008 0.000334964 2 1 0.000371925 0.000114410 -0.000155713 3 1 0.001237338 -0.000167129 -0.000096929 4 6 0.002982021 0.000123301 -0.001152074 5 1 -0.000612742 0.000500947 0.000183034 6 6 -0.025351449 0.000363753 0.000824609 7 1 -0.000685884 -0.000408403 -0.000286032 8 1 -0.003917373 0.000318391 0.000337407 9 6 0.025352398 0.000350702 0.000825143 10 1 0.000687376 -0.000411998 -0.000285480 11 1 0.003916335 0.000317405 0.000334450 12 6 -0.002983348 0.000126375 -0.001132876 13 1 0.000611455 0.000501385 0.000184052 14 6 -0.019989104 -0.000833095 0.000338247 15 1 -0.000369949 0.000118195 -0.000153940 16 1 -0.001238518 -0.000167230 -0.000098864 ------------------------------------------------------------------- Cartesian Forces: Max 0.025352398 RMS 0.006685864 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 2.90582 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833810 1.226171 0.201691 2 1 0 -1.142726 1.307222 1.235936 3 1 0 -1.175231 2.107982 -0.323083 4 6 0 -1.373641 -0.030309 -0.416912 5 1 0 -1.616741 0.009117 -1.463920 6 6 0 -1.294704 -1.197680 0.185492 7 1 0 -1.051476 -1.275875 1.226260 8 1 0 -1.492175 -2.122207 -0.322919 9 6 0 1.294400 -1.197822 0.185911 10 1 0 1.051026 -1.275534 1.226686 11 1 0 1.491701 -2.122600 -0.322103 12 6 0 1.373648 -0.030684 -0.416891 13 1 0 1.616830 0.008398 -1.463890 14 6 0 0.834103 1.226050 0.201463 15 1 0 1.143299 1.307327 1.235613 16 1 0 1.175527 2.107675 -0.323619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082433 0.000000 3 H 1.081456 1.752945 0.000000 4 C 1.500943 2.138742 2.149526 0.000000 5 H 2.206460 3.032984 2.429336 1.075583 0.000000 6 C 2.467335 2.720490 3.346689 1.316007 2.068968 7 H 2.712445 2.584726 3.723744 2.086920 3.034435 8 H 3.452579 3.783269 4.242046 2.097361 2.420732 9 C 3.225720 3.649298 4.157703 2.974041 3.557160 10 H 3.295717 3.388695 4.336609 3.182924 4.000833 11 H 4.110551 4.596887 5.001035 3.549204 3.938321 12 C 2.614422 3.294536 3.328585 2.747289 3.168640 13 H 3.203555 4.073223 3.674955 3.168686 3.233570 14 C 1.667913 2.232617 2.256186 2.614376 3.203290 15 H 2.232609 2.286025 2.906229 3.294707 4.073162 16 H 2.256200 2.906413 2.350758 3.328354 3.674370 6 7 8 9 10 6 C 0.000000 7 H 1.071668 0.000000 8 H 1.073418 1.819464 0.000000 9 C 2.589103 2.567402 2.979664 0.000000 10 H 2.567604 2.102502 3.096126 1.071673 0.000000 11 H 2.979460 3.095501 2.983876 1.073415 1.819468 12 C 2.974029 3.183029 3.549119 1.316002 2.086883 13 H 3.556981 4.000765 3.937919 2.069002 3.034438 14 C 3.225917 3.296248 4.110642 2.467240 2.712206 15 H 3.649887 3.389699 4.597440 2.720382 2.584524 16 H 4.157717 4.337059 5.000854 3.346650 3.723580 11 12 13 14 15 11 H 0.000000 12 C 2.097387 0.000000 13 H 2.420844 1.075580 0.000000 14 C 3.452537 1.500950 2.206521 0.000000 15 H 3.783155 2.138715 3.032946 1.082439 0.000000 16 H 4.242075 2.149542 2.429389 1.081455 1.752940 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5075687 3.7048227 2.3516414 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7314400056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.654624307 A.U. after 11 cycles Convg = 0.2253D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013997293 -0.001262486 -0.000005146 2 1 0.000274578 0.000046464 -0.000017797 3 1 0.000850297 -0.000147472 -0.000109144 4 6 0.002146687 0.000202782 -0.000868769 5 1 -0.000521978 0.000474905 0.000174309 6 6 -0.023213091 0.000616759 0.000664671 7 1 -0.000853795 -0.000448351 -0.000208790 8 1 -0.003732515 0.000516469 0.000362799 9 6 0.023213574 0.000604870 0.000667203 10 1 0.000855673 -0.000451309 -0.000209697 11 1 0.003731670 0.000515454 0.000360131 12 6 -0.002148012 0.000205247 -0.000851619 13 1 0.000521222 0.000475108 0.000174850 14 6 -0.013994058 -0.001250623 0.000000486 15 1 -0.000276555 0.000049669 -0.000021958 16 1 -0.000850990 -0.000147487 -0.000111530 ------------------------------------------------------------------- Cartesian Forces: Max 0.023213574 RMS 0.005624324 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 = 0.29031 NET REACTION COORDINATE UP TO THIS POINT = 3.19613 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821447 1.224922 0.201869 2 1 0 -1.139289 1.307263 1.233343 3 1 0 -1.165572 2.105380 -0.323986 4 6 0 -1.371815 -0.029958 -0.417858 5 1 0 -1.623490 0.014753 -1.462582 6 6 0 -1.319150 -1.197018 0.186408 7 1 0 -1.063288 -1.280980 1.223842 8 1 0 -1.540125 -2.117472 -0.320136 9 6 0 1.318847 -1.197173 0.186829 10 1 0 1.062858 -1.280674 1.224271 11 1 0 1.539642 -2.117871 -0.319344 12 6 0 1.371823 -0.030331 -0.417820 13 1 0 1.623576 0.014037 -1.462538 14 6 0 0.821743 1.224812 0.201642 15 1 0 1.139833 1.307410 1.233006 16 1 0 1.165862 2.105072 -0.324549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082470 0.000000 3 H 1.081736 1.750130 0.000000 4 C 1.503891 2.137449 2.147328 0.000000 5 H 2.208660 3.028703 2.424214 1.075541 0.000000 6 C 2.472598 2.720266 3.345134 1.315272 2.068860 7 H 2.717068 2.589376 3.724737 2.086965 3.034736 8 H 3.458408 3.781901 4.239433 2.096567 2.420437 9 C 3.232278 3.661942 4.164147 2.994611 3.584225 10 H 3.297562 3.398080 4.339166 3.191944 4.014197 11 H 4.125611 4.617256 5.015382 3.584086 3.982523 12 C 2.601942 3.289555 3.317896 2.743638 3.172611 13 H 3.196033 4.071072 3.667337 3.172642 3.247066 14 C 1.643190 2.217397 2.236315 2.601908 3.195786 15 H 2.217356 2.279122 2.894110 3.289724 4.071009 16 H 2.236331 2.894347 2.331433 3.317659 3.666747 6 7 8 9 10 6 C 0.000000 7 H 1.071813 0.000000 8 H 1.073617 1.819605 0.000000 9 C 2.637997 2.599421 3.045929 0.000000 10 H 2.599638 2.126146 3.140214 1.071816 0.000000 11 H 3.045726 3.139595 3.079767 1.073614 1.819607 12 C 2.994593 3.192012 3.584012 1.315267 2.086931 13 H 3.584036 4.014093 3.982137 2.068888 3.034736 14 C 3.232478 3.298064 4.125717 2.472517 2.716867 15 H 3.662530 3.399057 4.617819 2.720196 2.589243 16 H 4.164152 4.339582 5.015203 3.345105 3.724611 11 12 13 14 15 11 H 0.000000 12 C 2.096590 0.000000 13 H 2.420531 1.075539 0.000000 14 C 3.458372 1.503896 2.208712 0.000000 15 H 3.781824 2.137427 3.028660 1.082459 0.000000 16 H 4.239456 2.147339 2.424242 1.081736 1.750120 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5137453 3.6713630 2.3396737 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5750621800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657991424 A.U. after 10 cycles Convg = 0.9775D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008889610 -0.001420401 -0.000264567 2 1 0.000142612 -0.000012016 0.000125532 3 1 0.000538853 -0.000145256 -0.000077698 4 6 0.001055956 0.000218963 -0.000685486 5 1 -0.000426461 0.000403693 0.000131674 6 6 -0.020991566 0.000707001 0.000492606 7 1 -0.000974275 -0.000428542 -0.000101279 8 1 -0.003410162 0.000676516 0.000370812 9 6 0.020993027 0.000696147 0.000493943 10 1 0.000974850 -0.000431231 -0.000100376 11 1 0.003409541 0.000675736 0.000368482 12 6 -0.001055892 0.000220535 -0.000670614 13 1 0.000425258 0.000403868 0.000132878 14 6 -0.008893995 -0.001410962 -0.000268673 15 1 -0.000137218 -0.000008549 0.000132051 16 1 -0.000540140 -0.000145501 -0.000079283 ------------------------------------------------------------------- Cartesian Forces: Max 0.020993027 RMS 0.004735754 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 = 0.29019 NET REACTION COORDINATE UP TO THIS POINT = 3.48632 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812847 1.223310 0.201901 2 1 0 -1.137150 1.306413 1.231435 3 1 0 -1.158649 2.102794 -0.324705 4 6 0 -1.371093 -0.029566 -0.418809 5 1 0 -1.629929 0.020278 -1.461479 6 6 0 -1.344680 -1.196040 0.187393 7 1 0 -1.078462 -1.286527 1.221837 8 1 0 -1.590516 -2.111276 -0.317429 9 6 0 1.344379 -1.196207 0.187817 10 1 0 1.078039 -1.286256 1.222275 11 1 0 1.590028 -2.111683 -0.316656 12 6 0 1.371099 -0.029937 -0.418754 13 1 0 1.629987 0.019563 -1.461424 14 6 0 0.813139 1.223212 0.201676 15 1 0 1.137773 1.306605 1.231110 16 1 0 1.158914 2.102484 -0.325296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082598 0.000000 3 H 1.081844 1.748215 0.000000 4 C 1.505529 2.136089 2.144982 0.000000 5 H 2.209467 3.024692 2.418932 1.075472 0.000000 6 C 2.477158 2.719442 3.343525 1.314854 2.068713 7 H 2.722150 2.593622 3.726355 2.087415 3.035134 8 H 3.463226 3.779566 4.236147 2.095695 2.419488 9 C 3.241587 3.675627 4.172678 3.017090 3.611997 10 H 3.303715 3.410144 4.345294 3.204789 4.030218 11 H 4.143053 4.638692 5.031611 3.621309 4.027902 12 C 2.593349 3.286376 3.310138 2.742191 3.177415 13 H 3.191096 4.069953 3.661758 3.177410 3.259916 14 C 1.625986 2.207023 2.222317 2.593323 3.190880 15 H 2.207062 2.274922 2.885833 3.286638 4.069993 16 H 2.222324 2.886009 2.317563 3.309882 3.661167 6 7 8 9 10 6 C 0.000000 7 H 1.071976 0.000000 8 H 1.073749 1.819821 0.000000 9 C 2.689058 2.635813 3.115482 0.000000 10 H 2.636036 2.156501 3.189441 1.071984 0.000000 11 H 3.115281 3.188837 3.180544 1.073747 1.819828 12 C 3.017062 3.204825 3.621242 1.314849 2.087391 13 H 3.611776 4.030068 4.027509 2.068735 3.035136 14 C 3.241784 3.304190 4.143167 2.477094 2.721989 15 H 3.676295 3.411175 4.639336 2.719415 2.593564 16 H 4.172660 4.345672 5.031421 3.343508 3.726269 11 12 13 14 15 11 H 0.000000 12 C 2.095715 0.000000 13 H 2.419565 1.075468 0.000000 14 C 3.463199 1.505535 2.209505 0.000000 15 H 3.779525 2.136080 3.024647 1.082624 0.000000 16 H 4.236171 2.144989 2.418938 1.081841 1.748219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5218586 3.6283465 2.3243083 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3152883423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.660884070 A.U. after 10 cycles Convg = 0.9200D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005325701 -0.001465097 -0.000251116 2 1 0.000078435 -0.000050939 0.000150089 3 1 0.000265235 -0.000082639 -0.000070032 4 6 -0.000088544 0.000030878 -0.000514544 5 1 -0.000355576 0.000313780 0.000053548 6 6 -0.018822169 0.000861952 0.000251554 7 1 -0.001055470 -0.000368054 0.000020586 8 1 -0.002973553 0.000760469 0.000357918 9 6 0.018822182 0.000853057 0.000256443 10 1 0.001057742 -0.000370019 0.000018221 11 1 0.002972913 0.000759879 0.000355927 12 6 0.000086931 0.000031247 -0.000501837 13 1 0.000356042 0.000313463 0.000053234 14 6 -0.005315921 -0.001456570 -0.000241153 15 1 -0.000088968 -0.000048918 0.000134387 16 1 -0.000264979 -0.000082491 -0.000073225 ------------------------------------------------------------------- Cartesian Forces: Max 0.018822182 RMS 0.004067068 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 = 0.29022 NET REACTION COORDINATE UP TO THIS POINT = 3.77655 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806975 1.221475 0.201879 2 1 0 -1.135175 1.304663 1.230097 3 1 0 -1.155087 2.100363 -0.324927 4 6 0 -1.371839 -0.029401 -0.419742 5 1 0 -1.636091 0.025331 -1.460772 6 6 0 -1.370973 -1.194612 0.188364 7 1 0 -1.097098 -1.292014 1.220342 8 1 0 -1.639938 -2.103992 -0.315079 9 6 0 1.370669 -1.194791 0.188790 10 1 0 1.096699 -1.291771 1.220781 11 1 0 1.639444 -2.104408 -0.314324 12 6 0 1.371848 -0.029772 -0.419673 13 1 0 1.636187 0.024612 -1.460701 14 6 0 0.807274 1.221386 0.201645 15 1 0 1.135634 1.304895 1.229726 16 1 0 1.155366 2.100049 -0.325552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082529 0.000000 3 H 1.082197 1.746893 0.000000 4 C 1.506710 2.134879 2.142863 0.000000 5 H 2.209661 3.021322 2.413974 1.075438 0.000000 6 C 2.481079 2.717938 3.341696 1.314348 2.068381 7 H 2.727465 2.596975 3.728195 2.087954 3.035504 8 H 3.466958 3.776411 4.232230 2.094459 2.417983 9 C 3.252791 3.689288 4.183466 3.041348 3.640105 10 H 3.313388 3.423860 4.355034 3.221580 4.048904 11 H 4.160881 4.658917 5.048724 3.658496 4.071764 12 C 2.588285 3.284452 3.306336 2.743688 3.183493 13 H 3.188369 4.069321 3.659226 3.183510 3.272279 14 C 1.614249 2.199490 2.213761 2.588267 3.188136 15 H 2.199354 2.270809 2.880471 3.284587 4.069217 16 H 2.213788 2.880844 2.310453 3.306084 3.658608 6 7 8 9 10 6 C 0.000000 7 H 1.072135 0.000000 8 H 1.073671 1.819754 0.000000 9 C 2.741642 2.676458 3.185010 0.000000 10 H 2.676701 2.193797 3.241566 1.072134 0.000000 11 H 3.184813 3.240963 3.279382 1.073670 1.819752 12 C 3.041320 3.221583 3.658440 1.314343 2.087927 13 H 3.639909 4.048746 4.071413 2.068396 3.035500 14 C 3.252996 3.313843 4.161008 2.481026 2.727337 15 H 3.689857 3.424779 4.659477 2.717944 2.596973 16 H 4.183454 4.355396 5.048543 3.341687 3.728140 11 12 13 14 15 11 H 0.000000 12 C 2.094474 0.000000 13 H 2.418040 1.075441 0.000000 14 C 3.466935 1.506711 2.209697 0.000000 15 H 3.776409 2.134865 3.021271 1.082471 0.000000 16 H 4.232247 2.142863 2.413958 1.082198 1.746868 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5318169 3.5779883 2.3062834 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9735528105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.663396274 A.U. after 10 cycles Convg = 0.8479D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002905707 -0.001385596 -0.000428108 2 1 -0.000030391 -0.000075002 0.000258220 3 1 0.000240935 -0.000137711 0.000032142 4 6 -0.000993944 0.000228385 -0.000495898 5 1 -0.000275268 0.000216701 -0.000015117 6 6 -0.016647619 0.000720503 0.000192117 7 1 -0.001076530 -0.000251761 0.000166049 8 1 -0.002614365 0.000685838 0.000277844 9 6 0.016650486 0.000709916 0.000193414 10 1 0.001074802 -0.000254191 0.000169194 11 1 0.002614112 0.000685966 0.000276489 12 6 0.000997371 0.000229561 -0.000486999 13 1 0.000272390 0.000217211 -0.000011462 14 6 -0.002929889 -0.001380646 -0.000452579 15 1 0.000056582 -0.000070713 0.000292011 16 1 -0.000244376 -0.000138461 0.000032683 ------------------------------------------------------------------- Cartesian Forces: Max 0.016650486 RMS 0.003527044 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 = 0.29038 NET REACTION COORDINATE UP TO THIS POINT = 4.06693 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803674 1.219265 0.201810 2 1 0 -1.135371 1.302294 1.229473 3 1 0 -1.150701 2.098240 -0.324751 4 6 0 -1.373918 -0.028973 -0.420855 5 1 0 -1.641611 0.029802 -1.460717 6 6 0 -1.397284 -1.193119 0.189389 7 1 0 -1.117971 -1.296445 1.219595 8 1 0 -1.690627 -2.096107 -0.312371 9 6 0 1.396992 -1.193314 0.189827 10 1 0 1.117565 -1.296247 1.220056 11 1 0 1.690134 -2.096532 -0.311630 12 6 0 1.373917 -0.029343 -0.420767 13 1 0 1.641576 0.029084 -1.460644 14 6 0 0.803955 1.219188 0.201593 15 1 0 1.136258 1.302580 1.229185 16 1 0 1.150887 2.097925 -0.325406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083055 0.000000 3 H 1.081800 1.746247 0.000000 4 C 1.506980 2.133720 2.141050 0.000000 5 H 2.209289 3.018715 2.410362 1.075373 0.000000 6 C 2.484376 2.716147 3.340387 1.314602 2.068352 7 H 2.731935 2.598816 3.729606 2.088796 3.035984 8 H 3.470268 3.772893 4.228973 2.094067 2.416731 9 C 3.265518 3.704292 4.194026 3.067011 3.667889 10 H 3.325024 3.439218 4.365088 3.241305 4.069152 11 H 4.180576 4.680865 5.066224 3.697992 4.116093 12 C 2.586219 3.285282 3.302957 2.747835 3.190361 13 H 3.187402 4.070532 3.656292 3.190256 3.283187 14 C 1.607629 2.196459 2.206910 2.586209 3.187272 15 H 2.196766 2.271629 2.877147 3.285826 4.070884 16 H 2.206878 2.877092 2.301589 3.302642 3.655696 6 7 8 9 10 6 C 0.000000 7 H 1.072388 0.000000 8 H 1.073872 1.820525 0.000000 9 C 2.794276 2.719576 3.255861 0.000000 10 H 2.719811 2.235536 3.297583 1.072402 0.000000 11 H 3.255661 3.297005 3.380762 1.073870 1.820537 12 C 3.066956 3.241271 3.697932 1.314605 2.088794 13 H 3.667569 4.068882 4.115647 2.068365 3.035991 14 C 3.265704 3.325437 4.180703 2.484350 2.731854 15 H 3.705203 3.440432 4.681747 2.716198 2.598910 16 H 4.193943 4.365374 5.065993 3.340402 3.729607 11 12 13 14 15 11 H 0.000000 12 C 2.094081 0.000000 13 H 2.416782 1.075360 0.000000 14 C 3.470261 1.506989 2.209295 0.000000 15 H 3.772911 2.133739 3.018662 1.083202 0.000000 16 H 4.229001 2.141053 2.410321 1.081790 1.746294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5427152 3.5223852 2.2862718 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5488189734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665592395 A.U. after 10 cycles Convg = 0.7720D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002099573 -0.001511208 0.000193779 2 1 0.000116412 -0.000076580 -0.000043312 3 1 -0.000122574 0.000101195 -0.000101109 4 6 -0.001735917 -0.000418668 -0.000273571 5 1 -0.000277244 0.000164623 -0.000092823 6 6 -0.014896417 0.001193532 -0.000185198 7 1 -0.001102693 -0.000204553 0.000222818 8 1 -0.002024318 0.000751345 0.000298375 9 6 0.014893757 0.001193932 -0.000179066 10 1 0.001108846 -0.000204150 0.000216330 11 1 0.002023350 0.000750182 0.000296607 12 6 0.001727268 -0.000424696 -0.000260513 13 1 0.000283993 0.000162431 -0.000099966 14 6 -0.002042223 -0.001502689 0.000247700 15 1 -0.000181836 -0.000078382 -0.000130091 16 1 0.000130025 0.000103685 -0.000109960 ------------------------------------------------------------------- Cartesian Forces: Max 0.014896417 RMS 0.003158528 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803042 1.219250 0.201836 2 1 0 -1.134355 1.302323 1.229471 3 1 0 -1.152303 2.098218 -0.324680 4 6 0 -1.374067 -0.029266 -0.420729 5 1 0 -1.641303 0.029620 -1.460808 6 6 0 -1.397421 -1.192843 0.189261 7 1 0 -1.119049 -1.296477 1.219814 8 1 0 -1.688666 -2.095566 -0.312606 9 6 0 1.397122 -1.193034 0.189693 10 1 0 1.118664 -1.296266 1.220261 11 1 0 1.688167 -2.095992 -0.311867 12 6 0 1.374072 -0.029639 -0.420643 13 1 0 1.641365 0.028895 -1.460732 14 6 0 0.803343 1.219172 0.201604 15 1 0 1.134841 1.302605 1.229064 16 1 0 1.152558 2.097900 -0.325349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082914 0.000000 3 H 1.082491 1.746183 0.000000 4 C 1.507465 2.133952 2.141167 0.000000 5 H 2.209590 3.019002 2.410188 1.075476 0.000000 6 C 2.484279 2.716081 3.339955 1.313980 2.067999 7 H 2.732220 2.598864 3.729681 2.088597 3.035954 8 H 3.469436 3.772388 4.227961 2.092906 2.415993 9 C 3.264963 3.703555 4.194817 3.066995 3.667569 10 H 3.325352 3.439309 4.366539 3.242198 4.069831 11 H 4.178618 4.678771 5.065554 3.696009 4.113838 12 C 2.585929 3.284693 3.304475 2.748139 3.190289 13 H 3.186880 4.069820 3.657498 3.190269 3.282668 14 C 1.606385 2.195017 2.207770 2.585926 3.186682 15 H 2.194889 2.269197 2.877178 3.284862 4.069752 16 H 2.207786 2.877565 2.304861 3.304205 3.656872 6 7 8 9 10 6 C 0.000000 7 H 1.072506 0.000000 8 H 1.073128 1.819702 0.000000 9 C 2.794542 2.720839 3.254067 0.000000 10 H 2.721092 2.237713 3.296917 1.072505 0.000000 11 H 3.253868 3.296321 3.376833 1.073128 1.819701 12 C 3.066953 3.242164 3.695956 1.313975 2.088575 13 H 3.667334 4.069622 4.113469 2.068011 3.035950 14 C 3.265170 3.325784 4.178757 2.484241 2.732128 15 H 3.704160 3.440252 4.679370 2.716118 2.598936 16 H 4.194783 4.366866 5.065360 3.339959 3.729668 11 12 13 14 15 11 H 0.000000 12 C 2.092917 0.000000 13 H 2.416035 1.075480 0.000000 14 C 3.469421 1.507465 2.209616 0.000000 15 H 3.772413 2.133925 3.018925 1.082833 0.000000 16 H 4.227977 2.141161 2.410147 1.082494 1.746141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5436517 3.5227630 2.2866222 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5718876671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665594958 A.U. after 8 cycles Convg = 0.5826D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001343836 -0.001235589 -0.000226900 2 1 0.000035681 -0.000112578 0.000058636 3 1 0.000210911 -0.000206960 0.000108367 4 6 -0.001505611 0.000423173 -0.000605422 5 1 -0.000236415 0.000155697 -0.000030684 6 6 -0.014692897 0.000837516 0.000489730 7 1 -0.001060048 -0.000145249 0.000148201 8 1 -0.002291709 0.000285461 0.000048961 9 6 0.014695183 0.000828325 0.000490887 10 1 0.001059096 -0.000147161 0.000151772 11 1 0.002291114 0.000285856 0.000048202 12 6 0.001509507 0.000423164 -0.000600638 13 1 0.000234405 0.000155886 -0.000025597 14 6 -0.001372149 -0.001231761 -0.000273572 15 1 -0.000007605 -0.000107227 0.000108630 16 1 -0.000213299 -0.000208553 0.000109425 ------------------------------------------------------------------- Cartesian Forces: Max 0.014695183 RMS 0.003094322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028029 Magnitude of corrector gradient = 0.0217416405 Magnitude of analytic gradient = 0.0214380915 Magnitude of difference = 0.0014182762 Angle between gradients (degrees)= 3.6774 Pt 15 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29031 NET REACTION COORDINATE UP TO THIS POINT = 4.35724 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801186 1.216802 0.201795 2 1 0 -1.134676 1.299810 1.228842 3 1 0 -1.146945 2.096360 -0.324407 4 6 0 -1.376604 -0.028567 -0.421992 5 1 0 -1.646492 0.033699 -1.461198 6 6 0 -1.423744 -1.191401 0.190316 7 1 0 -1.140773 -1.299848 1.219789 8 1 0 -1.739795 -2.087932 -0.309577 9 6 0 1.423462 -1.191610 0.190768 10 1 0 1.140398 -1.299692 1.220263 11 1 0 1.739290 -2.088364 -0.308858 12 6 0 1.376592 -0.028939 -0.421886 13 1 0 1.646354 0.032966 -1.461131 14 6 0 0.801462 1.216738 0.201584 15 1 0 1.135784 1.300162 1.228512 16 1 0 1.147074 2.096038 -0.325128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083020 0.000000 3 H 1.081693 1.745630 0.000000 4 C 1.507037 2.132690 2.139528 0.000000 5 H 2.209031 3.016837 2.407574 1.075484 0.000000 6 C 2.487399 2.714448 3.339301 1.315038 2.068329 7 H 2.735902 2.599681 3.730792 2.089788 3.036740 8 H 3.473292 3.769576 4.226109 2.094166 2.415835 9 C 3.278663 3.718715 4.205132 3.093301 3.695266 10 H 3.337629 3.454482 4.376198 3.263136 4.090834 11 H 4.199870 4.701482 5.083553 3.736892 4.158673 12 C 2.585259 3.285870 3.300702 2.753196 3.197362 13 H 3.187043 4.071238 3.654073 3.197166 3.292846 14 C 1.602648 2.193352 2.201520 2.585267 3.186989 15 H 2.193844 2.270460 2.873385 3.286606 4.071797 16 H 2.201459 2.873183 2.294018 3.300346 3.653479 6 7 8 9 10 6 C 0.000000 7 H 1.073149 0.000000 8 H 1.074034 1.821776 0.000000 9 C 2.847206 2.765123 3.325648 0.000000 10 H 2.765383 2.281171 3.355182 1.073158 0.000000 11 H 3.325433 3.354592 3.479086 1.074031 1.821781 12 C 3.093217 3.263040 3.736835 1.315046 2.089798 13 H 3.694842 4.090453 4.158160 2.068342 3.036749 14 C 3.278841 3.337997 4.200014 2.487396 2.735873 15 H 3.719802 3.455842 4.702538 2.714517 2.599871 16 H 4.205002 4.376420 5.083293 3.339337 3.730853 11 12 13 14 15 11 H 0.000000 12 C 2.094172 0.000000 13 H 2.415867 1.075469 0.000000 14 C 3.473294 1.507050 2.209022 0.000000 15 H 3.769594 2.132677 3.016728 1.083196 0.000000 16 H 4.226134 2.139525 2.407499 1.081685 1.745664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5547296 3.4654472 2.2657149 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1029120745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.667512566 A.U. after 10 cycles Convg = 0.4518D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001741202 -0.001445938 0.000327831 2 1 0.000055317 -0.000095051 -0.000016577 3 1 -0.000408811 0.000164938 -0.000132019 4 6 -0.002471865 -0.001230331 -0.000156099 5 1 -0.000226436 0.000161413 -0.000055937 6 6 -0.013128991 0.001803833 -0.000138228 7 1 -0.001237315 -0.000166303 -0.000082993 8 1 -0.001470389 0.000806719 0.000290970 9 6 0.013125514 0.001812145 -0.000139944 10 1 0.001244791 -0.000164318 -0.000085136 11 1 0.001469695 0.000804012 0.000289197 12 6 0.002458303 -0.001242279 -0.000145807 13 1 0.000237451 0.000157686 -0.000064112 14 6 -0.001655081 -0.001436162 0.000366998 15 1 -0.000153332 -0.000096179 -0.000114929 16 1 0.000419947 0.000165816 -0.000143216 ------------------------------------------------------------------- Cartesian Forces: Max 0.013128991 RMS 0.002836685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800717 1.216855 0.201853 2 1 0 -1.133452 1.299467 1.228937 3 1 0 -1.150909 2.096245 -0.324029 4 6 0 -1.377426 -0.029245 -0.421834 5 1 0 -1.646611 0.033541 -1.461238 6 6 0 -1.424009 -1.190785 0.190191 7 1 0 -1.143469 -1.299964 1.219620 8 1 0 -1.735509 -2.087258 -0.310306 9 6 0 1.423715 -1.190986 0.190629 10 1 0 1.143110 -1.299775 1.220079 11 1 0 1.735002 -2.087695 -0.309582 12 6 0 1.377424 -0.029623 -0.421737 13 1 0 1.646657 0.032794 -1.461162 14 6 0 0.801023 1.216788 0.201606 15 1 0 1.133897 1.299810 1.228462 16 1 0 1.151157 2.095915 -0.324768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082792 0.000000 3 H 1.082827 1.745526 0.000000 4 C 1.508093 2.133083 2.139762 0.000000 5 H 2.209443 3.017108 2.407013 1.075530 0.000000 6 C 2.487038 2.713811 3.338199 1.313742 2.067787 7 H 2.736367 2.599467 3.730569 2.088979 3.036180 8 H 3.471787 3.768507 4.224173 2.091908 2.414609 9 C 3.278097 3.717464 4.207071 3.093726 3.695271 10 H 3.338963 3.455267 4.379468 3.265460 4.092645 11 H 4.196603 4.697651 5.082720 3.733232 4.154667 12 C 2.585898 3.285681 3.304744 2.754850 3.198334 13 H 3.187045 4.070638 3.657496 3.198301 3.293268 14 C 1.601740 2.191902 2.204490 2.585907 3.186854 15 H 2.191698 2.267349 2.874870 3.285819 4.070522 16 H 2.204516 2.875373 2.302067 3.304461 3.656838 6 7 8 9 10 6 C 0.000000 7 H 1.072542 0.000000 8 H 1.072936 1.819620 0.000000 9 C 2.847724 2.767875 3.321887 0.000000 10 H 2.768150 2.286580 3.353902 1.072540 0.000000 11 H 3.321682 3.353293 3.470510 1.072938 1.819620 12 C 3.093668 3.265382 3.733180 1.313734 2.088959 13 H 3.695011 4.092388 4.154291 2.067790 3.036175 14 C 3.278309 3.339378 4.196757 2.487015 2.736311 15 H 3.718058 3.456197 4.698247 2.713882 2.599614 16 H 4.207026 4.379777 5.082518 3.338210 3.730594 11 12 13 14 15 11 H 0.000000 12 C 2.091913 0.000000 13 H 2.414625 1.075541 0.000000 14 C 3.471777 1.508091 2.209466 0.000000 15 H 3.768566 2.133039 3.017007 1.082650 0.000000 16 H 4.224180 2.139746 2.406944 1.082834 1.745453 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5565163 3.4643565 2.2656021 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1214530625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.667523196 A.U. after 9 cycles Convg = 0.4457D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737570 -0.001113767 -0.000402748 2 1 -0.000020652 -0.000130426 0.000162846 3 1 0.000261749 -0.000302088 0.000207693 4 6 -0.001846101 0.000653479 -0.000665121 5 1 -0.000154212 0.000086571 -0.000039201 6 6 -0.013002023 0.000758846 0.000436663 7 1 -0.000949122 -0.000064818 0.000357293 8 1 -0.001965850 0.000114423 -0.000069567 9 6 0.013003790 0.000746516 0.000440107 10 1 0.000947909 -0.000066609 0.000360898 11 1 0.001965311 0.000115799 -0.000069050 12 6 0.001853229 0.000654743 -0.000667672 13 1 0.000150650 0.000087443 -0.000030096 14 6 -0.000783525 -0.001111810 -0.000484007 15 1 0.000067979 -0.000123169 0.000250891 16 1 -0.000266703 -0.000305133 0.000211072 ------------------------------------------------------------------- Cartesian Forces: Max 0.013003790 RMS 0.002748930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000110779 Magnitude of corrector gradient = 0.0195424008 Magnitude of analytic gradient = 0.0190451454 Magnitude of difference = 0.0026320749 Angle between gradients (degrees)= 7.6820 Pt 16 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 -0.801263 1.216738 0.201785 2 1 0 -1.134331 1.299387 1.229133 3 1 0 -1.148828 2.096295 -0.323902 4 6 0 -1.377401 -0.028834 -0.421954 5 1 0 -1.646140 0.033285 -1.461442 6 6 0 -1.423891 -1.191047 0.190269 7 1 0 -1.142823 -1.299439 1.220206 8 1 0 -1.737006 -2.087599 -0.310126 9 6 0 1.423603 -1.191253 0.190711 10 1 0 1.142458 -1.299266 1.220672 11 1 0 1.736498 -2.088033 -0.309407 12 6 0 1.377396 -0.029209 -0.421858 13 1 0 1.646093 0.032546 -1.461370 14 6 0 0.801544 1.216671 0.201551 15 1 0 1.135210 1.299734 1.228787 16 1 0 1.149006 2.095971 -0.324627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083147 0.000000 3 H 1.082022 1.745621 0.000000 4 C 1.507460 2.132918 2.139634 0.000000 5 H 2.209231 3.017309 2.407764 1.075460 0.000000 6 C 2.487012 2.713917 3.338660 1.314427 2.067978 7 H 2.735870 2.598855 3.730324 2.089534 3.036563 8 H 3.472219 3.768847 4.225057 2.092925 2.414940 9 C 3.278501 3.718149 4.205972 3.093898 3.694919 10 H 3.338631 3.454973 4.377847 3.265259 4.092153 11 H 4.197982 4.699296 5.082708 3.734881 4.155649 12 C 2.586091 3.286291 3.302903 2.754798 3.197876 13 H 3.187153 4.071173 3.655745 3.197760 3.292233 14 C 1.602807 2.193258 2.203132 2.586087 3.187022 15 H 2.193524 2.269542 2.874402 3.286831 4.071503 16 H 2.203114 2.874430 2.297835 3.302575 3.655115 6 7 8 9 10 6 C 0.000000 7 H 1.073088 0.000000 8 H 1.073425 1.821034 0.000000 9 C 2.847494 2.767328 3.323209 0.000000 10 H 2.767597 2.285281 3.355015 1.073094 0.000000 11 H 3.322999 3.354413 3.473504 1.073423 1.821038 12 C 3.093829 3.265174 3.734830 1.314429 2.089533 13 H 3.694577 4.091831 4.155206 2.067984 3.036565 14 C 3.278689 3.339016 4.198125 2.487001 2.735831 15 H 3.719074 3.456184 4.700202 2.713998 2.599023 16 H 4.205878 4.378104 5.082473 3.338685 3.730366 11 12 13 14 15 11 H 0.000000 12 C 2.092930 0.000000 13 H 2.414964 1.075452 0.000000 14 C 3.472216 1.507468 2.209235 0.000000 15 H 3.768893 2.132925 3.017235 1.083257 0.000000 16 H 4.225076 2.139627 2.407696 1.082017 1.745646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5558818 3.4639314 2.2654204 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1000038076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.667523066 A.U. after 8 cycles Convg = 0.6140D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001409231 -0.001353961 0.000229220 2 1 0.000089895 -0.000114871 -0.000082316 3 1 -0.000137662 0.000052469 -0.000047876 4 6 -0.001997113 -0.000367444 -0.000394520 5 1 -0.000218824 0.000151054 -0.000076579 6 6 -0.013050135 0.001351364 0.000311397 7 1 -0.001113813 -0.000127971 -0.000046330 8 1 -0.001733609 0.000409691 0.000124803 9 6 0.013049271 0.001351672 0.000312355 10 1 0.001117033 -0.000127559 -0.000047044 11 1 0.001733384 0.000408332 0.000123922 12 6 0.001990166 -0.000373442 -0.000386740 13 1 0.000223853 0.000149262 -0.000080598 14 6 -0.001358693 -0.001346043 0.000260248 15 1 -0.000144945 -0.000115498 -0.000145196 16 1 0.000141960 0.000052947 -0.000054747 ------------------------------------------------------------------- Cartesian Forces: Max 0.013050135 RMS 0.002775462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037376 Magnitude of corrector gradient = 0.0189876339 Magnitude of analytic gradient = 0.0192289674 Magnitude of difference = 0.0015541128 Angle between gradients (degrees)= 4.6048 Pt 16 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28982 NET REACTION COORDINATE UP TO THIS POINT = 4.64706 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797806 1.214498 0.201800 2 1 0 -1.130548 1.295879 1.228592 3 1 0 -1.151836 2.094195 -0.322403 4 6 0 -1.381379 -0.029358 -0.422935 5 1 0 -1.651470 0.037039 -1.461987 6 6 0 -1.450835 -1.188524 0.191175 7 1 0 -1.170094 -1.303028 1.220124 8 1 0 -1.778370 -2.079481 -0.309014 9 6 0 1.450525 -1.188729 0.191604 10 1 0 1.169726 -1.302832 1.220582 11 1 0 1.777862 -2.079931 -0.308294 12 6 0 1.381400 -0.029743 -0.422834 13 1 0 1.651731 0.036278 -1.461876 14 6 0 0.798125 1.214438 0.201507 15 1 0 1.130465 1.296251 1.228042 16 1 0 1.152171 2.093861 -0.323175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082425 0.000000 3 H 1.083509 1.744519 0.000000 4 C 1.509314 2.132302 2.138287 0.000000 5 H 2.209827 3.015834 2.404200 1.075633 0.000000 6 C 2.490196 2.711287 3.336076 1.313629 2.067656 7 H 2.741080 2.599222 3.731065 2.089622 3.036646 8 H 3.474584 3.765231 4.220461 2.091312 2.413526 9 C 3.290988 3.729687 4.220672 3.121134 3.722800 10 H 3.353513 3.470536 4.394342 3.291051 4.117107 11 H 4.212781 4.713487 5.099671 3.768128 4.192002 12 C 2.585971 3.285478 3.307338 2.762779 3.206649 13 H 3.186888 4.070171 3.659700 3.206784 3.303201 14 C 1.595932 2.186622 2.202453 2.585961 3.186534 15 H 2.185883 2.261013 2.872192 3.285167 4.069524 16 H 2.202565 2.873250 2.304007 3.307097 3.658936 6 7 8 9 10 6 C 0.000000 7 H 1.072689 0.000000 8 H 1.072974 1.819654 0.000000 9 C 2.901360 2.817545 3.386712 0.000000 10 H 2.817815 2.339820 3.410882 1.072690 0.000000 11 H 3.386526 3.410290 3.556232 1.072980 1.819663 12 C 3.121111 3.291001 3.768093 1.313606 2.089587 13 H 3.722718 4.116984 4.191792 2.067637 3.036630 14 C 3.291224 3.353968 4.212940 2.490168 2.741030 15 H 3.729920 3.471150 4.713748 2.711415 2.599389 16 H 4.220693 4.394718 5.099515 3.336078 3.731088 11 12 13 14 15 11 H 0.000000 12 C 2.091308 0.000000 13 H 2.413503 1.075661 0.000000 14 C 3.474571 1.509304 2.209875 0.000000 15 H 3.765375 2.132280 3.015777 1.082089 0.000000 16 H 4.220456 2.138264 2.404132 1.083524 1.744400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5696674 3.4063427 2.2444710 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6664266004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.669205103 A.U. after 10 cycles Convg = 0.6740D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000763724 -0.001042253 -0.000929055 2 1 -0.000237093 -0.000157942 0.000425487 3 1 0.000639070 -0.000487732 0.000379904 4 6 -0.001925040 0.000936334 -0.000612714 5 1 0.000006105 0.000019368 -0.000029324 6 6 -0.011277082 0.000558070 0.000318187 7 1 -0.000856702 0.000053195 0.000471167 8 1 -0.001816512 0.000125062 -0.000077838 9 6 0.011280739 0.000527221 0.000336749 10 1 0.000849760 0.000048278 0.000470561 11 1 0.001817282 0.000129294 -0.000074669 12 6 0.001946576 0.000952865 -0.000625559 13 1 -0.000022626 0.000024916 -0.000009214 14 6 0.000626728 -0.001046666 -0.001060488 15 1 0.000390790 -0.000147360 0.000623463 16 1 -0.000658270 -0.000492651 0.000393344 ------------------------------------------------------------------- Cartesian Forces: Max 0.011280739 RMS 0.002421362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799526 1.214118 0.201749 2 1 0 -1.133567 1.295658 1.229158 3 1 0 -1.147191 2.094236 -0.322343 4 6 0 -1.381560 -0.028768 -0.423127 5 1 0 -1.650279 0.036590 -1.462386 6 6 0 -1.450467 -1.188772 0.191231 7 1 0 -1.169446 -1.301813 1.220864 8 1 0 -1.781704 -2.079478 -0.308459 9 6 0 1.450177 -1.188992 0.191681 10 1 0 1.169078 -1.301664 1.221339 11 1 0 1.781202 -2.079923 -0.307739 12 6 0 1.381562 -0.029144 -0.423019 13 1 0 1.650260 0.035856 -1.462286 14 6 0 0.799794 1.214061 0.201502 15 1 0 1.134540 1.296045 1.228893 16 1 0 1.147342 2.093915 -0.323085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083421 0.000000 3 H 1.081735 1.745012 0.000000 4 C 1.507979 2.132054 2.138279 0.000000 5 H 2.209004 3.016066 2.405557 1.075426 0.000000 6 C 2.489521 2.711109 3.336747 1.314455 2.067822 7 H 2.739588 2.597732 3.730299 2.090058 3.036833 8 H 3.474588 3.765089 4.221693 2.092528 2.413828 9 C 3.291839 3.731699 4.217835 3.121352 3.721668 10 H 3.353226 3.471069 4.390922 3.290940 4.116076 11 H 4.215500 4.717254 5.098952 3.771420 4.193793 12 C 2.587118 3.287957 3.303555 2.763122 3.205724 13 H 3.187282 4.071937 3.655426 3.205614 3.300539 14 C 1.599320 2.191032 2.199972 2.587101 3.187133 15 H 2.191426 2.268107 2.872236 3.288625 4.072398 16 H 2.199951 2.872145 2.294533 3.303201 3.654760 6 7 8 9 10 6 C 0.000000 7 H 1.073264 0.000000 8 H 1.073669 1.821662 0.000000 9 C 2.900644 2.816801 3.389418 0.000000 10 H 2.817071 2.338524 3.413560 1.073269 0.000000 11 H 3.389219 3.412976 3.562906 1.073665 1.821665 12 C 3.121287 3.290848 3.771372 1.314462 2.090064 13 H 3.721336 4.115749 4.193367 2.067823 3.036831 14 C 3.292019 3.353599 4.215636 2.489529 2.739582 15 H 3.732736 3.472359 4.718271 2.711244 2.597949 16 H 4.217720 4.391155 5.098699 3.336790 3.730371 11 12 13 14 15 11 H 0.000000 12 C 2.092533 0.000000 13 H 2.413844 1.075407 0.000000 14 C 3.474596 1.507991 2.208993 0.000000 15 H 3.765179 2.132125 3.016039 1.083655 0.000000 16 H 4.221722 2.138276 2.405476 1.081722 1.745106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5697692 3.4047185 2.2440512 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6302165524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.669214754 A.U. after 9 cycles Convg = 0.4567D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001069699 -0.001578378 0.000602700 2 1 0.000135870 -0.000106910 -0.000238261 3 1 -0.000264753 0.000271696 -0.000167780 4 6 -0.002095803 -0.000379436 -0.000362145 5 1 -0.000169848 0.000103574 -0.000147551 6 6 -0.011585379 0.001268697 0.000108800 7 1 -0.001033574 -0.000078440 0.000034903 8 1 -0.001353240 0.000498685 0.000191855 9 6 0.011584215 0.001277638 0.000107400 10 1 0.001035975 -0.000077661 0.000033546 11 1 0.001353662 0.000496374 0.000190633 12 6 0.002085255 -0.000389597 -0.000345682 13 1 0.000176776 0.000101092 -0.000159852 14 6 -0.000985352 -0.001570454 0.000709843 15 1 -0.000225084 -0.000112567 -0.000379680 16 1 0.000271580 0.000275688 -0.000178729 ------------------------------------------------------------------- Cartesian Forces: Max 0.011585379 RMS 0.002483578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000179255 Magnitude of corrector gradient = 0.0167292185 Magnitude of analytic gradient = 0.0172067303 Magnitude of difference = 0.0031413605 Angle between gradients (degrees)= 10.4999 Pt 17 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798913 1.214159 0.201850 2 1 0 -1.131979 1.295691 1.228936 3 1 0 -1.149964 2.094265 -0.322295 4 6 0 -1.381756 -0.029109 -0.423042 5 1 0 -1.650558 0.036588 -1.462434 6 6 0 -1.450625 -1.188507 0.191143 7 1 0 -1.170468 -1.301889 1.220798 8 1 0 -1.779290 -2.079332 -0.308694 9 6 0 1.450324 -1.188718 0.191586 10 1 0 1.170099 -1.301717 1.221266 11 1 0 1.778788 -2.079777 -0.307969 12 6 0 1.381767 -0.029490 -0.422931 13 1 0 1.650691 0.035842 -1.462324 14 6 0 0.799226 1.214100 0.201583 15 1 0 1.132212 1.296074 1.228473 16 1 0 1.150226 2.093935 -0.323059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082814 0.000000 3 H 1.082844 1.744810 0.000000 4 C 1.508612 2.132256 2.138363 0.000000 5 H 2.209482 3.016246 2.405109 1.075596 0.000000 6 C 2.489507 2.711049 3.336256 1.313838 2.067643 7 H 2.739855 2.597878 3.730338 2.089694 3.036732 8 H 3.474029 3.764851 4.220800 2.091537 2.413464 9 C 3.291351 3.730505 4.219425 3.121400 3.721912 10 H 3.353483 3.470756 4.392945 3.291693 4.116966 11 H 4.213606 4.714703 5.099061 3.769286 4.191921 12 C 2.586964 3.286896 3.306074 2.763523 3.206233 13 H 3.187235 4.071039 3.657929 3.206253 3.301249 14 C 1.598139 2.188987 2.201926 2.586969 3.186994 15 H 2.188587 2.264190 2.872336 3.286890 4.070761 16 H 2.201971 2.873037 2.300190 3.305789 3.657218 6 7 8 9 10 6 C 0.000000 7 H 1.073095 0.000000 8 H 1.073046 1.820557 0.000000 9 C 2.900949 2.817913 3.387312 0.000000 10 H 2.818184 2.340567 3.412383 1.073096 0.000000 11 H 3.387120 3.411796 3.558078 1.073047 1.820560 12 C 3.121354 3.291618 3.769242 1.313826 2.089676 13 H 3.721712 4.116747 4.191610 2.067635 3.036723 14 C 3.291574 3.353907 4.213766 2.489490 2.739824 15 H 3.730984 3.471571 4.715198 2.711184 2.598078 16 H 4.219390 4.393260 5.098865 3.336274 3.730387 11 12 13 14 15 11 H 0.000000 12 C 2.091535 0.000000 13 H 2.413460 1.075605 0.000000 14 C 3.474020 1.508605 2.209496 0.000000 15 H 3.764982 2.132261 3.016190 1.082637 0.000000 16 H 4.220804 2.138345 2.405023 1.082848 1.744752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5704408 3.4049027 2.2442275 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6479052357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.669215432 A.U. after 8 cycles Convg = 0.7219D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249804 -0.001137074 -0.000347253 2 1 -0.000080932 -0.000148716 0.000160673 3 1 0.000275798 -0.000219833 0.000181274 4 6 -0.001875212 0.000501841 -0.000644596 5 1 -0.000076851 0.000072577 -0.000038726 6 6 -0.011410846 0.000818687 0.000521004 7 1 -0.000933138 -0.000021229 0.000165795 8 1 -0.001658027 0.000135907 -0.000026829 9 6 0.011412452 0.000803554 0.000529957 10 1 0.000930285 -0.000023415 0.000166665 11 1 0.001658262 0.000136825 -0.000025993 12 6 0.001886845 0.000507592 -0.000643385 13 1 0.000070467 0.000074460 -0.000031146 14 6 -0.000329959 -0.001137950 -0.000418371 15 1 0.000163727 -0.000142436 0.000263708 16 1 -0.000282675 -0.000220790 0.000187225 ------------------------------------------------------------------- Cartesian Forces: Max 0.011412452 RMS 0.002422276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051547 Magnitude of corrector gradient = 0.0170787431 Magnitude of analytic gradient = 0.0167820192 Magnitude of difference = 0.0016553109 Angle between gradients (degrees)= 5.5135 Pt 17 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28946 NET REACTION COORDINATE UP TO THIS POINT = 4.93652 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798634 1.211128 0.201900 2 1 0 -1.134712 1.291997 1.229229 3 1 0 -1.143690 2.092509 -0.321098 4 6 0 -1.385819 -0.028396 -0.424625 5 1 0 -1.653039 0.039497 -1.464087 6 6 0 -1.476936 -1.186525 0.192269 7 1 0 -1.196133 -1.303040 1.222120 8 1 0 -1.826964 -2.071524 -0.306007 9 6 0 1.476675 -1.186765 0.192754 10 1 0 1.195821 -1.302938 1.222630 11 1 0 1.826467 -2.071979 -0.305285 12 6 0 1.385782 -0.028771 -0.424496 13 1 0 1.652705 0.038760 -1.464013 14 6 0 0.798889 1.211083 0.201693 15 1 0 1.136359 1.292457 1.229058 16 1 0 1.143697 2.092181 -0.321894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083925 0.000000 3 H 1.081399 1.744825 0.000000 4 C 1.507892 2.131132 2.137190 0.000000 5 H 2.208674 3.015190 2.404313 1.075405 0.000000 6 C 2.491772 2.708409 3.335666 1.315342 2.068250 7 H 2.742242 2.595773 3.730150 2.091045 3.037577 8 H 3.477245 3.761574 4.219747 2.093574 2.414085 9 C 3.305602 3.746716 4.228947 3.149103 3.747525 10 H 3.367531 3.487853 4.402893 3.317043 4.139635 11 H 4.234050 4.737051 5.115178 3.809102 4.231798 12 C 2.588705 3.291219 3.302840 2.771601 3.212451 13 H 3.187283 4.073555 3.652939 3.212081 3.305744 14 C 1.597523 2.191162 2.196323 2.588731 3.187379 15 H 2.192229 2.271071 2.870835 3.292522 4.074762 16 H 2.196193 2.870092 2.287388 3.302401 3.652376 6 7 8 9 10 6 C 0.000000 7 H 1.073788 0.000000 8 H 1.074254 1.823099 0.000000 9 C 2.953610 2.866533 3.456239 0.000000 10 H 2.866849 2.391954 3.473426 1.073788 0.000000 11 H 3.456018 3.472801 3.653431 1.074245 1.823092 12 C 3.148960 3.316834 3.809018 1.315374 2.091079 13 H 3.746897 4.139035 4.231119 2.068278 3.037589 14 C 3.305751 3.367818 4.234191 2.491817 2.742293 15 H 3.748279 3.489580 4.738574 2.708558 2.596085 16 H 4.228711 4.402989 5.114834 3.335750 3.730296 11 12 13 14 15 11 H 0.000000 12 C 2.093589 0.000000 13 H 2.414138 1.075362 0.000000 14 C 3.477275 1.507910 2.208601 0.000000 15 H 3.761634 2.131220 3.015129 1.084430 0.000000 16 H 4.219797 2.137187 2.404176 1.081374 1.745012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5838924 3.3455196 2.2225746 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1325920981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.670685821 A.U. after 10 cycles Convg = 0.6163D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001379494 -0.001605980 0.001206252 2 1 0.000357600 -0.000105553 -0.000534925 3 1 -0.000604610 0.000429210 -0.000282529 4 6 -0.002381133 -0.001554842 0.000032174 5 1 -0.000181309 0.000098920 -0.000182230 6 6 -0.010253023 0.001977232 -0.000349184 7 1 -0.001138485 -0.000054546 -0.000139475 8 1 -0.000781172 0.000813071 0.000325630 9 6 0.010247806 0.002019105 -0.000373131 10 1 0.001147971 -0.000049388 -0.000134616 11 1 0.000779918 0.000807088 0.000321127 12 6 0.002355232 -0.001590772 0.000064836 13 1 0.000206041 0.000089332 -0.000210657 14 6 -0.001181825 -0.001591835 0.001391395 15 1 -0.000582567 -0.000117097 -0.000830076 16 1 0.000630062 0.000436055 -0.000304592 ------------------------------------------------------------------- Cartesian Forces: Max 0.010253023 RMS 0.002303566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797622 1.211221 0.202033 2 1 0 -1.131019 1.291625 1.228774 3 1 0 -1.148705 2.092485 -0.320731 4 6 0 -1.386448 -0.029251 -0.424385 5 1 0 -1.653524 0.039444 -1.464069 6 6 0 -1.477205 -1.185778 0.192086 7 1 0 -1.198966 -1.303164 1.221795 8 1 0 -1.821480 -2.070875 -0.306819 9 6 0 1.476911 -1.185993 0.192539 10 1 0 1.198635 -1.302998 1.222282 11 1 0 1.820971 -2.071332 -0.306096 12 6 0 1.386446 -0.029642 -0.424263 13 1 0 1.653601 0.038665 -1.463975 14 6 0 0.797946 1.211172 0.201759 15 1 0 1.131182 1.292068 1.228206 16 1 0 1.148962 2.092144 -0.321567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082504 0.000000 3 H 1.083129 1.744320 0.000000 4 C 1.509266 2.131406 2.137529 0.000000 5 H 2.209417 3.015356 2.403548 1.075636 0.000000 6 C 2.491493 2.707784 3.334352 1.313708 2.067634 7 H 2.742831 2.595688 3.729925 2.089955 3.036953 8 H 3.475539 3.760478 4.217392 2.090767 2.412651 9 C 3.304576 3.743485 4.231516 3.149202 3.747756 10 H 3.368567 3.487034 4.406836 3.319126 4.141672 11 H 4.229702 4.730703 5.114349 3.804159 4.227103 12 C 2.588849 3.288756 3.307739 2.772894 3.213626 13 H 3.187313 4.071230 3.657609 3.213605 3.307125 14 C 1.595568 2.186811 2.199809 2.588876 3.187104 15 H 2.186287 2.262201 2.870149 3.288677 4.070872 16 H 2.199857 2.871011 2.297667 3.307444 3.656886 6 7 8 9 10 6 C 0.000000 7 H 1.073077 0.000000 8 H 1.072767 1.820320 0.000000 9 C 2.954116 2.869393 3.451342 0.000000 10 H 2.869697 2.397602 3.471150 1.073079 0.000000 11 H 3.451138 3.470526 3.642451 1.072771 1.820323 12 C 3.149132 3.318994 3.804105 1.313688 2.089933 13 H 3.747499 4.141377 4.226743 2.067619 3.036944 14 C 3.304811 3.368978 4.229879 2.491481 2.742821 15 H 3.743921 3.487815 4.731163 2.707937 2.595949 16 H 4.231473 4.407136 5.114144 3.334372 3.730003 11 12 13 14 15 11 H 0.000000 12 C 2.090759 0.000000 13 H 2.412631 1.075657 0.000000 14 C 3.475533 1.509256 2.209431 0.000000 15 H 3.760632 2.131368 3.015258 1.082212 0.000000 16 H 4.217388 2.137503 2.403441 1.083141 1.744200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5861450 3.3456452 2.2229542 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1834372753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.670700880 A.U. after 9 cycles Convg = 0.5376D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038533 -0.001091210 -0.000642496 2 1 -0.000174409 -0.000129513 0.000375903 3 1 0.000290592 -0.000316497 0.000268970 4 6 -0.001746146 0.000824334 -0.000677048 5 1 -0.000016602 0.000003377 -0.000047362 6 6 -0.010022989 0.000734667 0.000476091 7 1 -0.000825139 0.000056423 0.000379432 8 1 -0.001482796 -0.000078684 -0.000165925 9 6 0.010025497 0.000708807 0.000491957 10 1 0.000823056 0.000054443 0.000380128 11 1 0.001481966 -0.000076145 -0.000164202 12 6 0.001760702 0.000837983 -0.000690273 13 1 0.000008866 0.000005846 -0.000031261 14 6 -0.000151646 -0.001093417 -0.000784774 15 1 0.000290478 -0.000119466 0.000552049 16 1 -0.000299963 -0.000320948 0.000278812 ------------------------------------------------------------------- Cartesian Forces: Max 0.010025497 RMS 0.002148761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000208189 Magnitude of corrector gradient = 0.0154758514 Magnitude of analytic gradient = 0.0148870537 Magnitude of difference = 0.0032815043 Angle between gradients (degrees)= 12.2090 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798287 1.211064 0.201939 2 1 0 -1.133443 1.291625 1.229149 3 1 0 -1.145993 2.092559 -0.320677 4 6 0 -1.386239 -0.028699 -0.424570 5 1 0 -1.652718 0.039085 -1.464339 6 6 0 -1.476991 -1.186128 0.192203 7 1 0 -1.198151 -1.302524 1.222378 8 1 0 -1.824010 -2.071269 -0.306542 9 6 0 1.476716 -1.186357 0.192667 10 1 0 1.197832 -1.302391 1.222875 11 1 0 1.823502 -2.071727 -0.305827 12 6 0 1.386221 -0.029079 -0.424454 13 1 0 1.652577 0.038325 -1.464264 14 6 0 0.798551 1.211017 0.201695 15 1 0 1.134612 1.292070 1.228829 16 1 0 1.146095 2.092229 -0.321490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083504 0.000000 3 H 1.082156 1.744596 0.000000 4 C 1.508380 2.131185 2.137346 0.000000 5 H 2.209087 3.015523 2.404472 1.075512 0.000000 6 C 2.491438 2.707868 3.335026 1.314644 2.067888 7 H 2.742137 2.594966 3.729656 2.090561 3.037267 8 H 3.476258 3.760890 4.218694 2.092288 2.413178 9 C 3.305050 3.745346 4.230061 3.149232 3.747096 10 H 3.368124 3.487664 4.404743 3.318703 4.140810 11 H 4.231822 4.734111 5.114626 3.806639 4.228685 12 C 2.588900 3.290497 3.305182 2.772460 3.212656 13 H 3.187207 4.072732 3.655088 3.212454 3.305295 14 C 1.596838 2.189693 2.198008 2.588901 3.187132 15 H 2.190243 2.268055 2.871048 3.291329 4.073368 16 H 2.197966 2.870843 2.292088 3.304796 3.654430 6 7 8 9 10 6 C 0.000000 7 H 1.073573 0.000000 8 H 1.073612 1.822159 0.000000 9 C 2.953707 2.868573 3.453559 0.000000 10 H 2.868881 2.395983 3.473013 1.073577 0.000000 11 H 3.453342 3.472387 3.647512 1.073609 1.822161 12 C 3.149129 3.318539 3.806577 1.314656 2.090576 13 H 3.746648 4.140359 4.228163 2.067896 3.037273 14 C 3.305221 3.368457 4.231966 2.491464 2.742163 15 H 3.746536 3.489090 4.735278 2.708000 2.595238 16 H 4.229904 4.404926 5.114339 3.335086 3.729770 11 12 13 14 15 11 H 0.000000 12 C 2.092294 0.000000 13 H 2.413195 1.075497 0.000000 14 C 3.476279 1.508396 2.209070 0.000000 15 H 3.760966 2.131217 3.015446 1.083748 0.000000 16 H 4.218727 2.137338 2.404367 1.082148 1.744670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5852321 3.3453045 2.2228033 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1524102195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.670700461 A.U. after 8 cycles Convg = 0.9135D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000766202 -0.001299605 0.000561317 2 1 0.000208125 -0.000127835 -0.000250250 3 1 -0.000195141 0.000099536 -0.000060104 4 6 -0.002005932 -0.000613200 -0.000317557 5 1 -0.000114211 0.000091081 -0.000117386 6 6 -0.010201254 0.001469600 0.000070746 7 1 -0.000988267 -0.000037625 0.000007079 8 1 -0.001084152 0.000417296 0.000144806 9 6 0.010198965 0.001485738 0.000064315 10 1 0.000992524 -0.000035657 0.000007709 11 1 0.001083966 0.000415055 0.000143521 12 6 0.001992633 -0.000630154 -0.000307178 13 1 0.000124036 0.000087209 -0.000126146 14 6 -0.000658314 -0.001290132 0.000642141 15 1 -0.000323273 -0.000132000 -0.000391326 16 1 0.000204094 0.000100691 -0.000071685 ------------------------------------------------------------------- Cartesian Forces: Max 0.010201254 RMS 0.002197572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000080538 Magnitude of corrector gradient = 0.0148489620 Magnitude of analytic gradient = 0.0152252264 Magnitude of difference = 0.0020923458 Angle between gradients (degrees)= 7.8492 Pt 18 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28909 NET REACTION COORDINATE UP TO THIS POINT = 5.22561 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795815 1.208314 0.202137 2 1 0 -1.127498 1.286606 1.228798 3 1 0 -1.149676 2.090733 -0.318018 4 6 0 -1.391496 -0.029499 -0.425725 5 1 0 -1.655920 0.041831 -1.466000 6 6 0 -1.504054 -1.182847 0.193099 7 1 0 -1.229512 -1.304002 1.223558 8 1 0 -1.859407 -2.063045 -0.306007 9 6 0 1.503720 -1.183054 0.193536 10 1 0 1.229109 -1.303797 1.224039 11 1 0 1.858895 -2.063513 -0.305265 12 6 0 1.391553 -0.029902 -0.425604 13 1 0 1.656391 0.041017 -1.465854 14 6 0 0.796146 1.208270 0.201783 15 1 0 1.126959 1.287070 1.228071 16 1 0 1.150057 2.090390 -0.318903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081747 0.000000 3 H 1.083718 1.743489 0.000000 4 C 1.510373 2.130557 2.136694 0.000000 5 H 2.209784 3.015068 2.402529 1.075723 0.000000 6 C 2.493859 2.704194 3.332139 1.313707 2.067731 7 H 2.746475 2.592621 3.729217 2.090630 3.037567 8 H 3.477244 3.756525 4.213993 2.090115 2.411948 9 C 3.317616 3.754237 4.244983 3.177491 3.773292 10 H 3.384568 3.501972 4.422601 3.348601 4.167784 11 H 4.243794 4.742909 5.129271 3.836243 4.258369 12 C 2.590717 3.288747 3.311573 2.783049 3.220972 13 H 3.187175 4.069727 3.659628 3.221251 3.312312 14 C 1.591961 2.182041 2.198899 2.590679 3.186645 15 H 2.180780 2.254457 2.866938 3.288010 4.068545 16 H 2.199081 2.868571 2.299733 3.311319 3.658679 6 7 8 9 10 6 C 0.000000 7 H 1.073265 0.000000 8 H 1.072441 1.820023 0.000000 9 C 3.007775 2.923377 3.512058 0.000000 10 H 2.923636 2.458621 3.529366 1.073278 0.000000 11 H 3.511889 3.528798 3.718301 1.072455 1.820046 12 C 3.177517 3.348589 3.836236 1.313650 2.090579 13 H 3.773379 4.167788 4.258304 2.067664 3.037536 14 C 3.317897 3.385089 4.243974 2.493824 2.746443 15 H 3.754183 3.502375 4.742894 2.704390 2.592884 16 H 4.245060 4.423057 5.129138 3.332133 3.729266 11 12 13 14 15 11 H 0.000000 12 C 2.090087 0.000000 13 H 2.411850 1.075774 0.000000 14 C 3.477225 1.510362 2.209867 0.000000 15 H 3.756762 2.130509 3.014993 1.081164 0.000000 16 H 4.213970 2.136667 2.402457 1.083744 1.743269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6021843 3.2873843 2.2017732 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7232832708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.671993202 A.U. after 10 cycles Convg = 0.4449D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000880115 -0.001086705 -0.001384191 2 1 -0.000532393 -0.000106545 0.000859840 3 1 0.000592242 -0.000496126 0.000420102 4 6 -0.001470566 0.001152406 -0.000574615 5 1 0.000134834 -0.000076247 -0.000040871 6 6 -0.008457073 0.000692286 0.000482470 7 1 -0.000763269 0.000194240 0.000427631 8 1 -0.001559981 -0.000269072 -0.000282297 9 6 0.008466837 0.000618709 0.000535510 10 1 0.000753366 0.000187084 0.000416397 11 1 0.001560394 -0.000260396 -0.000274847 12 6 0.001496927 0.001205690 -0.000616679 13 1 -0.000163252 -0.000064547 -0.000006269 14 6 0.000649547 -0.001095955 -0.001612438 15 1 0.000796793 -0.000090080 0.001208476 16 1 -0.000624291 -0.000504743 0.000441781 ------------------------------------------------------------------- Cartesian Forces: Max 0.008466837 RMS 0.001893691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797352 1.207866 0.202073 2 1 0 -1.132648 1.286634 1.229791 3 1 0 -1.145176 2.090637 -0.318030 4 6 0 -1.391281 -0.028793 -0.425967 5 1 0 -1.654264 0.041186 -1.466473 6 6 0 -1.503432 -1.183149 0.193161 7 1 0 -1.229163 -1.302418 1.224209 8 1 0 -1.864411 -2.063211 -0.305409 9 6 0 1.503144 -1.183394 0.193641 10 1 0 1.228796 -1.302298 1.224712 11 1 0 1.863916 -2.063681 -0.304668 12 6 0 1.391286 -0.029171 -0.425845 13 1 0 1.654239 0.040435 -1.466356 14 6 0 0.797597 1.207828 0.201805 15 1 0 1.133898 1.287109 1.229549 16 1 0 1.145245 2.090312 -0.318863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083896 0.000000 3 H 1.082023 1.744227 0.000000 4 C 1.508812 2.130440 2.136400 0.000000 5 H 2.208956 3.015470 2.403818 1.075504 0.000000 6 C 2.493107 2.704054 3.332767 1.314699 2.067881 7 H 2.744586 2.590857 3.728054 2.090810 3.037393 8 H 3.477945 3.756831 4.215675 2.092186 2.412617 9 C 3.318204 3.757931 4.242014 3.177217 3.771578 10 H 3.384079 3.504142 4.419028 3.348336 4.166469 11 H 4.247606 4.749587 5.129637 3.840805 4.261203 12 C 2.591270 3.292828 3.307393 2.782566 3.219197 13 H 3.186982 4.072955 3.654956 3.219067 3.308503 14 C 1.594950 2.188336 2.196349 2.591239 3.186821 15 H 2.188998 2.266546 2.869640 3.293761 4.073660 16 H 2.196308 2.869324 2.290421 3.306968 3.654199 6 7 8 9 10 6 C 0.000000 7 H 1.073550 0.000000 8 H 1.073959 1.822656 0.000000 9 C 3.006576 2.922626 3.516185 0.000000 10 H 2.922903 2.457959 3.533863 1.073552 0.000000 11 H 3.515992 3.533288 3.728327 1.073952 1.822659 12 C 3.177140 3.348222 3.840753 1.314726 2.090836 13 H 3.771212 4.166102 4.260754 2.067892 3.037398 14 C 3.318370 3.384436 4.247735 2.493152 2.744632 15 H 3.759226 3.505672 4.750852 2.704225 2.591150 16 H 4.241839 4.419220 5.129323 3.332852 3.728191 11 12 13 14 15 11 H 0.000000 12 C 2.092198 0.000000 13 H 2.412632 1.075478 0.000000 14 C 3.477977 1.508833 2.208937 0.000000 15 H 3.756933 2.130533 3.015436 1.084270 0.000000 16 H 4.215726 2.136396 2.403708 1.082004 1.744374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6021390 3.2864397 2.2016676 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6812584154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.672005275 A.U. after 9 cycles Convg = 0.8023D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591258 -0.001396665 0.000971907 2 1 0.000292962 -0.000121611 -0.000483429 3 1 -0.000233328 0.000229947 -0.000146481 4 6 -0.001756077 -0.000571989 -0.000332488 5 1 -0.000055018 0.000048427 -0.000163932 6 6 -0.009173624 0.001251737 -0.000237135 7 1 -0.000850693 -0.000016954 0.000180785 8 1 -0.000772430 0.000574367 0.000251635 9 6 0.009169073 0.001287394 -0.000252066 10 1 0.000852876 -0.000015362 0.000181050 11 1 0.000773981 0.000570379 0.000249720 12 6 0.001741401 -0.000603116 -0.000305571 13 1 0.000064643 0.000044372 -0.000181781 14 6 -0.000448914 -0.001387417 0.001136308 15 1 -0.000441010 -0.000129682 -0.000705844 16 1 0.000244901 0.000236172 -0.000162677 ------------------------------------------------------------------- Cartesian Forces: Max 0.009173624 RMS 0.001990210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000250220 Magnitude of corrector gradient = 0.0130660517 Magnitude of analytic gradient = 0.0137885766 Magnitude of difference = 0.0033291141 Angle between gradients (degrees)= 13.9062 Pt 19 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796775 1.207941 0.202220 2 1 0 -1.129704 1.286588 1.229314 3 1 0 -1.147550 2.090607 -0.317990 4 6 0 -1.391400 -0.029197 -0.425867 5 1 0 -1.654459 0.041226 -1.466478 6 6 0 -1.503744 -1.182844 0.193055 7 1 0 -1.229638 -1.302569 1.224268 8 1 0 -1.861069 -2.063058 -0.305635 9 6 0 1.503432 -1.183068 0.193517 10 1 0 1.229252 -1.302416 1.224755 11 1 0 1.860571 -2.063522 -0.304889 12 6 0 1.391427 -0.029592 -0.425736 13 1 0 1.654673 0.040450 -1.466337 14 6 0 0.797098 1.207899 0.201914 15 1 0 1.129775 1.287074 1.228773 16 1 0 1.147807 2.090266 -0.318860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082566 0.000000 3 H 1.082941 1.743822 0.000000 4 C 1.509498 2.130587 2.136508 0.000000 5 H 2.209389 3.015558 2.403319 1.075653 0.000000 6 C 2.493139 2.704040 3.332194 1.313997 2.067634 7 H 2.744924 2.591090 3.728128 2.090596 3.037494 8 H 3.477078 3.756473 4.214521 2.090846 2.412105 9 C 3.317823 3.755727 4.243382 3.177280 3.771837 10 H 3.384118 3.502519 4.420617 3.348650 4.167001 11 H 4.245129 4.745394 5.128913 3.837764 4.258484 12 C 2.591147 3.290535 3.309571 2.782827 3.219562 13 H 3.186961 4.070891 3.657089 3.219626 3.309132 14 C 1.593873 2.185019 2.197983 2.591147 3.186658 15 H 2.184415 2.259479 2.867813 3.290399 4.070439 16 H 2.198049 2.868762 2.295357 3.309251 3.656266 6 7 8 9 10 6 C 0.000000 7 H 1.073717 0.000000 8 H 1.072916 1.821442 0.000000 9 C 3.007176 2.923422 3.513318 0.000000 10 H 2.923691 2.458890 3.531395 1.073718 0.000000 11 H 3.513140 3.530830 3.721640 1.072920 1.821444 12 C 3.177248 3.348576 3.837725 1.313973 2.090574 13 H 3.771687 4.166810 4.258217 2.067604 3.037474 14 C 3.318072 3.384570 4.245306 2.493131 2.744930 15 H 3.756145 3.503298 4.745834 2.704251 2.591403 16 H 4.243350 4.420951 5.128704 3.332223 3.728226 11 12 13 14 15 11 H 0.000000 12 C 2.090830 0.000000 13 H 2.412064 1.075665 0.000000 14 C 3.477071 1.509489 2.209398 0.000000 15 H 3.756684 2.130603 3.015495 1.082304 0.000000 16 H 4.214520 2.136486 2.403199 1.082946 1.743734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6029287 3.2868758 2.2019530 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7122753867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.672007496 A.U. after 9 cycles Convg = 0.3611D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038882 -0.001145292 -0.000445444 2 1 -0.000219797 -0.000127911 0.000333731 3 1 0.000199875 -0.000163825 0.000175453 4 6 -0.001569217 0.000483099 -0.000599387 5 1 0.000042444 0.000008733 -0.000075227 6 6 -0.008687716 0.000883168 0.000575061 7 1 -0.000872986 0.000079280 0.000090714 8 1 -0.001253468 -0.000015438 -0.000097904 9 6 0.008692372 0.000853593 0.000594126 10 1 0.000868384 0.000076750 0.000090549 11 1 0.001253410 -0.000013444 -0.000095835 12 6 0.001582303 0.000502872 -0.000605647 13 1 -0.000051579 0.000012030 -0.000065994 14 6 -0.000157626 -0.001147603 -0.000544871 15 1 0.000345011 -0.000120593 0.000486398 16 1 -0.000210293 -0.000165419 0.000184277 ------------------------------------------------------------------- Cartesian Forces: Max 0.008692372 RMS 0.001870968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067635 Magnitude of corrector gradient = 0.0133463963 Magnitude of analytic gradient = 0.0129624488 Magnitude of difference = 0.0017400783 Angle between gradients (degrees)= 7.3983 Pt 19 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28877 NET REACTION COORDINATE UP TO THIS POINT = 5.51437 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796691 1.204350 0.202435 2 1 0 -1.133998 1.281867 1.230424 3 1 0 -1.143155 2.088705 -0.315786 4 6 0 -1.395908 -0.028704 -0.427770 5 1 0 -1.653507 0.042827 -1.469510 6 6 0 -1.529849 -1.180092 0.194222 7 1 0 -1.260826 -1.301103 1.226638 8 1 0 -1.904866 -2.055213 -0.303552 9 6 0 1.529615 -1.180365 0.194745 10 1 0 1.260537 -1.301032 1.227178 11 1 0 1.904394 -2.055700 -0.302796 12 6 0 1.395844 -0.029084 -0.427635 13 1 0 1.653075 0.042079 -1.469435 14 6 0 0.796928 1.204323 0.202217 15 1 0 1.135985 1.282416 1.230303 16 1 0 1.143073 2.088370 -0.316677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084686 0.000000 3 H 1.081976 1.744085 0.000000 4 C 1.508855 2.129741 2.135379 0.000000 5 H 2.208771 3.015750 2.403571 1.075498 0.000000 6 C 2.494625 2.700306 3.330866 1.315487 2.068533 7 H 2.746218 2.586085 3.726086 2.091486 3.038020 8 H 3.479774 3.752788 4.213360 2.093132 2.413381 9 C 3.331459 3.772274 4.253370 3.205078 3.794497 10 H 3.399886 3.522098 4.432695 3.378515 4.191627 11 H 4.263689 4.766754 5.144299 3.875090 4.292284 12 C 2.593368 3.296643 3.308180 2.791752 3.223231 13 H 3.185495 4.073584 3.652189 3.222790 3.306582 14 C 1.593619 2.188995 2.194169 2.593409 3.185652 15 H 2.190397 2.269983 2.869664 3.298290 4.075148 16 H 2.194003 2.868627 2.286228 3.307683 3.651592 6 7 8 9 10 6 C 0.000000 7 H 1.073732 0.000000 8 H 1.074362 1.823445 0.000000 9 C 3.059464 2.977572 3.579010 0.000000 10 H 2.977898 2.521362 3.596067 1.073723 0.000000 11 H 3.578791 3.595442 3.809260 1.074346 1.823429 12 C 3.204873 3.378246 3.874956 1.315560 2.091546 13 H 3.793740 4.190915 4.291487 2.068601 3.038052 14 C 3.331575 3.400140 4.263809 2.494719 2.746322 15 H 3.774133 3.524100 4.768569 2.700484 2.586451 16 H 4.253043 4.432728 5.143868 3.331005 3.726302 11 12 13 14 15 11 H 0.000000 12 C 2.093175 0.000000 13 H 2.413480 1.075444 0.000000 14 C 3.479838 1.508876 2.208670 0.000000 15 H 3.752847 2.129863 3.015693 1.085366 0.000000 16 H 4.213444 2.135372 2.403385 1.081945 1.744350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6194052 3.2288129 2.1810027 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2023752886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.673144107 A.U. after 10 cycles Convg = 0.4324D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000541778 -0.001239280 0.001634940 2 1 0.000631868 -0.000155042 -0.000933179 3 1 -0.000345862 0.000283025 -0.000198022 4 6 -0.001691069 -0.001548919 0.000054022 5 1 -0.000051360 0.000016743 -0.000181164 6 6 -0.008191931 0.001848487 -0.000800185 7 1 -0.000842294 0.000006347 0.000199431 8 1 -0.000372966 0.000785191 0.000324227 9 6 0.008174588 0.001942637 -0.000856549 10 1 0.000853776 0.000013162 0.000211704 11 1 0.000373174 0.000775611 0.000316560 12 6 0.001670747 -0.001628700 0.000112530 13 1 0.000081675 0.000002525 -0.000217078 14 6 -0.000281019 -0.001224218 0.001886418 15 1 -0.000929691 -0.000169605 -0.001329085 16 1 0.000378586 0.000292037 -0.000224568 ------------------------------------------------------------------- Cartesian Forces: Max 0.008191931 RMS 0.001885469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796190 1.204429 0.202629 2 1 0 -1.128850 1.281409 1.229599 3 1 0 -1.146068 2.088701 -0.315559 4 6 0 -1.396233 -0.029466 -0.427519 5 1 0 -1.653746 0.042660 -1.469423 6 6 0 -1.530180 -1.179412 0.193976 7 1 0 -1.262047 -1.301079 1.226644 8 1 0 -1.899854 -2.054661 -0.304147 9 6 0 1.529883 -1.179633 0.194452 10 1 0 1.261714 -1.300925 1.227154 11 1 0 1.899356 -2.055132 -0.303395 12 6 0 1.396237 -0.029877 -0.427376 13 1 0 1.653855 0.041841 -1.469304 14 6 0 0.796526 1.204398 0.202317 15 1 0 1.128869 1.281965 1.228960 16 1 0 1.146316 2.088347 -0.316510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082246 0.000000 3 H 1.082991 1.743425 0.000000 4 C 1.509846 2.129772 2.135825 0.000000 5 H 2.209268 3.015748 2.403211 1.075676 0.000000 6 C 2.494297 2.699856 3.329824 1.313992 2.067758 7 H 2.746489 2.585923 3.725916 2.090756 3.037736 8 H 3.478012 3.751825 4.211386 2.090519 2.411886 9 C 3.330831 3.767906 4.254742 3.204978 3.794466 10 H 3.400209 3.518985 4.434743 3.379236 4.192452 11 H 4.259902 4.759476 5.142578 3.870353 4.287760 12 C 2.593676 3.292583 3.311223 2.792470 3.223898 13 H 3.185858 4.069896 3.655179 3.223886 3.307602 14 C 1.592716 2.183647 2.196329 2.593705 3.185621 15 H 2.182938 2.257719 2.865606 3.292402 4.069409 16 H 2.196394 2.866702 2.292385 3.310893 3.654366 6 7 8 9 10 6 C 0.000000 7 H 1.073825 0.000000 8 H 1.072775 1.821539 0.000000 9 C 3.060063 2.979100 3.574545 0.000000 10 H 2.979412 2.523761 3.592842 1.073824 0.000000 11 H 3.574351 3.592225 3.799210 1.072781 1.821536 12 C 3.204907 3.379084 3.870291 1.313952 2.090724 13 H 3.794212 4.192142 4.287396 2.067717 3.037710 14 C 3.331093 3.400644 4.260098 2.494289 2.746513 15 H 3.768304 3.519744 4.759901 2.700090 2.586305 16 H 4.254701 4.435058 5.142355 3.329850 3.726041 11 12 13 14 15 11 H 0.000000 12 C 2.090492 0.000000 13 H 2.411827 1.075697 0.000000 14 C 3.478004 1.509835 2.209268 0.000000 15 H 3.752064 2.129757 3.015650 1.081880 0.000000 16 H 4.211372 2.135796 2.403064 1.083005 1.743282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6216787 3.2293528 2.1815268 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2659657518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.673158030 A.U. after 9 cycles Convg = 0.5465D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217377 -0.001120820 -0.000648398 2 1 -0.000318278 -0.000103981 0.000542023 3 1 0.000114643 -0.000155322 0.000189594 4 6 -0.001285530 0.000628814 -0.000611150 5 1 0.000082498 -0.000039902 -0.000086602 6 6 -0.007646001 0.000809930 0.000581301 7 1 -0.000817029 0.000122103 0.000169392 8 1 -0.001085845 -0.000137890 -0.000181155 9 6 0.007653383 0.000760719 0.000609978 10 1 0.000813863 0.000120280 0.000171435 11 1 0.001084094 -0.000134553 -0.000178729 12 6 0.001298940 0.000665994 -0.000634097 13 1 -0.000090943 -0.000036343 -0.000070662 14 6 -0.000366743 -0.001123909 -0.000815789 15 1 0.000472522 -0.000094209 0.000760713 16 1 -0.000126951 -0.000160910 0.000202145 ------------------------------------------------------------------- Cartesian Forces: Max 0.007653383 RMS 0.001664573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000162220 Magnitude of corrector gradient = 0.0120146850 Magnitude of analytic gradient = 0.0115325018 Magnitude of difference = 0.0026653050 Angle between gradients (degrees)= 12.7858 Pt 20 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796319 1.204341 0.202558 2 1 0 -1.132267 1.281496 1.230118 3 1 0 -1.144948 2.088742 -0.315500 4 6 0 -1.395944 -0.029079 -0.427729 5 1 0 -1.652757 0.042276 -1.469774 6 6 0 -1.529961 -1.179676 0.194116 7 1 0 -1.262293 -1.300560 1.226911 8 1 0 -1.901681 -2.054997 -0.304050 9 6 0 1.529700 -1.179924 0.194615 10 1 0 1.261989 -1.300438 1.227447 11 1 0 1.901189 -2.055480 -0.303299 12 6 0 1.395912 -0.029466 -0.427601 13 1 0 1.652568 0.041488 -1.469696 14 6 0 0.796570 1.204315 0.202293 15 1 0 1.133600 1.282039 1.229781 16 1 0 1.144979 2.088405 -0.316420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083833 0.000000 3 H 1.082632 1.743772 0.000000 4 C 1.509350 2.129693 2.135594 0.000000 5 H 2.209202 3.015957 2.403797 1.075594 0.000000 6 C 2.494361 2.699783 3.330240 1.314734 2.068037 7 H 2.746081 2.585330 3.725610 2.091019 3.037727 8 H 3.478758 3.752047 4.212285 2.091748 2.412350 9 C 3.330938 3.770534 4.254190 3.204863 3.793679 10 H 3.400139 3.521201 4.434024 3.379433 4.192091 11 H 4.261323 4.763259 5.143313 3.872062 4.288564 12 C 2.593310 3.295200 3.309885 2.791856 3.222678 13 H 3.185233 4.072091 3.653699 3.222437 3.305326 14 C 1.592889 2.186960 2.195407 2.593319 3.185176 15 H 2.187650 2.265868 2.868875 3.296204 4.072886 16 H 2.195346 2.868576 2.289927 3.309443 3.652970 6 7 8 9 10 6 C 0.000000 7 H 1.073743 0.000000 8 H 1.073560 1.822590 0.000000 9 C 3.059662 2.979164 3.576142 0.000000 10 H 2.979487 2.524282 3.594947 1.073748 0.000000 11 H 3.575926 3.594311 3.802870 1.073555 1.822594 12 C 3.204723 3.379222 3.871971 1.314764 2.091049 13 H 3.793153 4.191563 4.287968 2.068060 3.037745 14 C 3.331100 3.400464 4.261461 2.494421 2.746151 15 H 3.771896 3.522801 4.764596 2.699949 2.585668 16 H 4.253975 4.434175 5.142962 3.330336 3.725785 11 12 13 14 15 11 H 0.000000 12 C 2.091766 0.000000 13 H 2.412378 1.075579 0.000000 14 C 3.478803 1.509368 2.209174 0.000000 15 H 3.752140 2.129734 3.015870 1.084141 0.000000 16 H 4.212339 2.135581 2.403656 1.082620 1.743873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6206962 3.2293361 2.1815298 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2365103525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.673158382 A.U. after 9 cycles Convg = 0.3558D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092743 -0.001045904 0.000711389 2 1 0.000331552 -0.000150031 -0.000396062 3 1 -0.000027054 -0.000005371 0.000013898 4 6 -0.001417526 -0.000528407 -0.000316960 5 1 0.000019466 0.000021896 -0.000128420 6 6 -0.007964416 0.001360737 -0.000128487 7 1 -0.000799155 0.000032078 0.000202087 8 1 -0.000743038 0.000313420 0.000092830 9 6 0.007955468 0.001399916 -0.000144974 10 1 0.000805512 0.000034962 0.000202552 11 1 0.000743015 0.000310551 0.000090882 12 6 0.001407502 -0.000564718 -0.000299453 13 1 -0.000007740 0.000016341 -0.000137876 14 6 0.000040083 -0.001038063 0.000811919 15 1 -0.000476209 -0.000154493 -0.000573698 16 1 0.000039797 -0.000002914 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.007964416 RMS 0.001721746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000061919 Magnitude of corrector gradient = 0.0115612069 Magnitude of analytic gradient = 0.0119286048 Magnitude of difference = 0.0018211355 Angle between gradients (degrees)= 8.7109 Pt 20 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28913 NET REACTION COORDINATE UP TO THIS POINT = 5.80350 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795970 1.200845 0.203035 2 1 0 -1.125844 1.275464 1.229991 3 1 0 -1.145057 2.087030 -0.312413 4 6 0 -1.401048 -0.029674 -0.429197 5 1 0 -1.651999 0.043568 -1.472732 6 6 0 -1.556825 -1.175894 0.194951 7 1 0 -1.295895 -1.299027 1.229805 8 1 0 -1.936274 -2.046801 -0.303260 9 6 0 1.556455 -1.176093 0.195403 10 1 0 1.295453 -1.298825 1.230302 11 1 0 1.935740 -2.047273 -0.302494 12 6 0 1.401153 -0.030103 -0.429048 13 1 0 1.652660 0.042689 -1.472542 14 6 0 0.796303 1.200820 0.202614 15 1 0 1.125019 1.276068 1.229120 16 1 0 1.145463 2.086668 -0.313447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081214 0.000000 3 H 1.082993 1.742990 0.000000 4 C 1.509971 2.128855 2.135323 0.000000 5 H 2.209134 3.016474 2.403969 1.075782 0.000000 6 C 2.495567 2.695590 3.327708 1.314400 2.068167 7 H 2.748371 2.580102 3.723785 2.091555 3.038598 8 H 3.479056 3.747679 4.208879 2.090725 2.412078 9 C 3.344217 3.778258 4.266616 3.232835 3.816336 10 H 3.417261 3.534070 4.449727 3.411128 4.218516 11 H 4.274116 4.770995 5.155955 3.901398 4.314272 12 C 2.596557 3.292815 3.313464 2.802200 3.227450 13 H 3.185070 4.067370 3.654101 3.227837 3.304659 14 C 1.592272 2.180763 2.195336 2.596468 3.184367 15 H 2.179152 2.250864 2.861333 3.291806 4.065819 16 H 2.195586 2.863405 2.290521 3.313158 3.652943 6 7 8 9 10 6 C 0.000000 7 H 1.074323 0.000000 8 H 1.072695 1.821960 0.000000 9 C 3.113279 3.036610 3.634000 0.000000 10 H 3.036865 2.591348 3.654496 1.074337 0.000000 11 H 3.633835 3.653940 3.872014 1.072714 1.821978 12 C 3.232931 3.411163 3.901450 1.314287 2.091475 13 H 3.816578 4.218632 4.314352 2.068025 3.038523 14 C 3.344553 3.417843 4.274334 2.495516 2.748367 15 H 3.778082 3.534394 4.770865 2.695885 2.580527 16 H 4.266748 4.450258 5.155849 3.327680 3.723872 11 12 13 14 15 11 H 0.000000 12 C 2.090640 0.000000 13 H 2.411864 1.075841 0.000000 14 C 3.479017 1.509971 2.209244 0.000000 15 H 3.748027 2.128815 3.016389 1.080477 0.000000 16 H 4.208816 2.135290 2.403872 1.083032 1.742700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6406926 3.1727136 2.1611093 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8167818582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674165675 A.U. after 10 cycles Convg = 0.3739D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794991 -0.001148675 -0.001308426 2 1 -0.000769873 -0.000045704 0.001146520 3 1 0.000001147 -0.000133798 0.000204807 4 6 -0.001183084 0.000299298 -0.000436321 5 1 0.000180410 -0.000091498 -0.000047165 6 6 -0.006433721 0.001088282 0.000599730 7 1 -0.000872100 0.000215377 -0.000045900 8 1 -0.001002780 -0.000180000 -0.000232343 9 6 0.006460960 0.000948361 0.000692596 10 1 0.000856659 0.000206881 -0.000059063 11 1 0.001003804 -0.000169951 -0.000221717 12 6 0.001194007 0.000415965 -0.000511210 13 1 -0.000215698 -0.000073267 -0.000007894 14 6 -0.001074518 -0.001155537 -0.001594934 15 1 0.001105936 -0.000028619 0.001588924 16 1 -0.000046142 -0.000147115 0.000232396 ------------------------------------------------------------------- Cartesian Forces: Max 0.006460960 RMS 0.001499681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795326 1.200717 0.203019 2 1 0 -1.131961 1.275484 1.231202 3 1 0 -1.145094 2.086794 -0.312119 4 6 0 -1.400688 -0.029574 -0.429428 5 1 0 -1.650043 0.042869 -1.473213 6 6 0 -1.556308 -1.175877 0.195036 7 1 0 -1.297597 -1.297969 1.229688 8 1 0 -1.937909 -2.046803 -0.303398 9 6 0 1.556034 -1.176151 0.195563 10 1 0 1.297213 -1.297861 1.230241 11 1 0 1.937433 -2.047310 -0.302600 12 6 0 1.400682 -0.029949 -0.429302 13 1 0 1.649923 0.042102 -1.473107 14 6 0 0.795554 1.200702 0.202730 15 1 0 1.133684 1.276060 1.230974 16 1 0 1.145008 2.086466 -0.313080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084469 0.000000 3 H 1.082977 1.743627 0.000000 4 C 1.509989 2.129103 2.134972 0.000000 5 H 2.209278 3.016887 2.404318 1.075599 0.000000 6 C 2.495467 2.694974 3.327361 1.314604 2.068135 7 H 2.747682 2.578778 3.722506 2.090961 3.037720 8 H 3.479703 3.747284 4.208949 2.091339 2.412066 9 C 3.343418 3.782642 4.266221 3.232252 3.814413 10 H 3.417132 3.538783 4.449677 3.411996 4.218120 11 H 4.274728 4.776472 5.156828 3.902614 4.313834 12 C 2.595538 3.297834 3.312900 2.801370 3.225209 13 H 3.182928 4.071044 3.652503 3.225001 3.299966 14 C 1.590880 2.186015 2.194617 2.595512 3.182815 15 H 2.187110 2.265646 2.869017 3.299191 4.072165 16 H 2.194494 2.868289 2.290102 3.312360 3.651644 6 7 8 9 10 6 C 0.000000 7 H 1.073473 0.000000 8 H 1.073576 1.822390 0.000000 9 C 3.112342 3.037674 3.635193 0.000000 10 H 3.037945 2.594809 3.657728 1.073480 0.000000 11 H 3.635005 3.657162 3.875342 1.073569 1.822404 12 C 3.232141 3.411866 3.902530 1.314674 2.091026 13 H 3.813934 4.217673 4.313268 2.068191 3.037761 14 C 3.343568 3.417496 4.274842 2.495558 2.747773 15 H 3.784340 3.540728 4.778117 2.695143 2.579110 16 H 4.265931 4.449814 5.156392 3.327511 3.722723 11 12 13 14 15 11 H 0.000000 12 C 2.091387 0.000000 13 H 2.412134 1.075565 0.000000 14 C 3.479774 1.510016 2.209238 0.000000 15 H 3.747353 2.129194 3.016822 1.085033 0.000000 16 H 4.209056 2.134968 2.404169 1.082938 1.743843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6405448 3.1733889 2.1616967 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8008747441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401128 trying DSYEV. SCF Done: E(RHF) = -231.674170875 A.U. after 9 cycles Convg = 0.6101D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591285 -0.000914702 0.001093295 2 1 0.000538278 -0.000160445 -0.000754722 3 1 0.000145477 -0.000106796 0.000058485 4 6 -0.000892668 -0.000190910 -0.000383904 5 1 0.000075686 -0.000039288 -0.000156554 6 6 -0.007209814 0.001059366 -0.000376890 7 1 -0.000622916 0.000060220 0.000513299 8 1 -0.000620059 0.000285635 0.000081618 9 6 0.007193316 0.001146949 -0.000418206 10 1 0.000630398 0.000063942 0.000510775 11 1 0.000620444 0.000281557 0.000079124 12 6 0.000878888 -0.000269694 -0.000336524 13 1 -0.000058908 -0.000048343 -0.000179418 14 6 0.000808304 -0.000905929 0.001322369 15 1 -0.000777399 -0.000168433 -0.001085333 16 1 -0.000117742 -0.000093130 0.000032585 ------------------------------------------------------------------- Cartesian Forces: Max 0.007209814 RMS 0.001575259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000195707 Magnitude of corrector gradient = 0.0102476346 Magnitude of analytic gradient = 0.0109137143 Magnitude of difference = 0.0033118791 Angle between gradients (degrees)= 17.6462 Pt 21 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796265 1.200646 0.203116 2 1 0 -1.127454 1.275322 1.230505 3 1 0 -1.144191 2.086863 -0.312183 4 6 0 -1.400556 -0.029551 -0.429341 5 1 0 -1.649976 0.042787 -1.473210 6 6 0 -1.556589 -1.175818 0.194938 7 1 0 -1.296857 -1.297775 1.230320 8 1 0 -1.936633 -2.046942 -0.303389 9 6 0 1.556247 -1.176043 0.195421 10 1 0 1.296436 -1.297624 1.230822 11 1 0 1.936119 -2.047419 -0.302609 12 6 0 1.400618 -0.029971 -0.429184 13 1 0 1.650394 0.041956 -1.473022 14 6 0 0.796605 1.200624 0.202742 15 1 0 1.127102 1.275947 1.229803 16 1 0 1.144521 2.086503 -0.313199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082030 0.000000 3 H 1.082574 1.743205 0.000000 4 C 1.509488 2.128935 2.135101 0.000000 5 H 2.208966 3.016992 2.404588 1.075689 0.000000 6 C 2.495144 2.695301 3.327511 1.314533 2.067955 7 H 2.747335 2.578668 3.722686 2.091320 3.038235 8 H 3.479054 3.747672 4.209084 2.091198 2.411975 9 C 3.344103 3.779265 4.265745 3.232252 3.814412 10 H 3.417152 3.534869 4.448851 3.411439 4.217800 11 H 4.274530 4.772476 5.155646 3.901442 4.312696 12 C 2.596251 3.293859 3.312210 2.801175 3.225122 13 H 3.184045 4.067763 3.652246 3.225319 3.300370 14 C 1.592870 2.182632 2.194825 2.596224 3.183577 15 H 2.181535 2.254557 2.862530 3.293348 4.066832 16 H 2.194989 2.864072 2.288713 3.311887 3.651248 6 7 8 9 10 6 C 0.000000 7 H 1.074407 0.000000 8 H 1.073136 1.822863 0.000000 9 C 3.112836 3.037439 3.634211 0.000000 10 H 3.037704 2.593293 3.656230 1.074402 0.000000 11 H 3.634040 3.655676 3.872752 1.073141 1.822854 12 C 3.232270 3.411400 3.901441 1.314470 2.091272 13 H 3.814421 4.217727 4.312575 2.067870 3.038179 14 C 3.344408 3.417674 4.274745 2.495127 2.747366 15 H 3.779457 3.535480 4.772708 2.695620 2.579136 16 H 4.265787 4.449283 5.155481 3.327525 3.722821 11 12 13 14 15 11 H 0.000000 12 C 2.091143 0.000000 13 H 2.411845 1.075713 0.000000 14 C 3.479031 1.509479 2.208994 0.000000 15 H 3.748007 2.128961 3.016925 1.081552 0.000000 16 H 4.209044 2.135065 2.404427 1.082600 1.743032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6411348 3.1733046 2.1617025 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8227309189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674172347 A.U. after 9 cycles Convg = 0.4999D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001014867 -0.001146292 -0.000529728 2 1 -0.000474212 -0.000078013 0.000636297 3 1 -0.000164697 0.000064630 0.000052040 4 6 -0.001240420 -0.000101988 -0.000454524 5 1 0.000129027 -0.000016951 -0.000108774 6 6 -0.006657281 0.001113302 0.000495433 7 1 -0.000889040 0.000111010 -0.000118475 8 1 -0.000791888 0.000058120 -0.000052479 9 6 0.006673038 0.001038245 0.000539826 10 1 0.000877836 0.000106396 -0.000116044 11 1 0.000793292 0.000060547 -0.000048592 12 6 0.001253371 -0.000039831 -0.000482366 13 1 -0.000147768 -0.000008146 -0.000091979 14 6 -0.001213211 -0.001146351 -0.000710193 15 1 0.000701730 -0.000069477 0.000917814 16 1 0.000135355 0.000054798 0.000071743 ------------------------------------------------------------------- Cartesian Forces: Max 0.006673038 RMS 0.001487130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000121846 Magnitude of corrector gradient = 0.0103358597 Magnitude of analytic gradient = 0.0103031364 Magnitude of difference = 0.0027225987 Angle between gradients (degrees)= 15.1595 Pt 21 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795321 1.200741 0.203073 2 1 0 -1.130808 1.275470 1.231065 3 1 0 -1.145613 2.086789 -0.312057 4 6 0 -1.400600 -0.029675 -0.429408 5 1 0 -1.649563 0.042584 -1.473384 6 6 0 -1.556402 -1.175785 0.194996 7 1 0 -1.297893 -1.297721 1.229998 8 1 0 -1.936243 -2.047021 -0.303595 9 6 0 1.556101 -1.176045 0.195510 10 1 0 1.297446 -1.297602 1.230537 11 1 0 1.935760 -2.047522 -0.302793 12 6 0 1.400630 -0.030067 -0.429267 13 1 0 1.649611 0.041795 -1.473247 14 6 0 0.795564 1.200720 0.202766 15 1 0 1.132158 1.276046 1.230765 16 1 0 1.145623 2.086452 -0.313018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083930 0.000000 3 H 1.083117 1.743469 0.000000 4 C 1.510072 2.129169 2.134996 0.000000 5 H 2.209426 3.017144 2.404457 1.075681 0.000000 6 C 2.495433 2.695036 3.327196 1.314429 2.067992 7 H 2.747630 2.578611 3.722369 2.090962 3.037822 8 H 3.479422 3.747379 4.208746 2.091035 2.411854 9 C 3.343405 3.781769 4.266494 3.232146 3.813993 10 H 3.417174 3.537954 4.449970 3.412112 4.218074 11 H 4.273865 4.774813 5.156305 3.901159 4.312003 12 C 2.595562 3.296863 3.313332 2.801230 3.224768 13 H 3.182907 4.070134 3.652894 3.224670 3.299174 14 C 1.590885 2.184924 2.195069 2.595506 3.182672 15 H 2.185635 2.262967 2.868074 3.297870 4.070850 16 H 2.195016 2.867755 2.291237 3.312822 3.651973 6 7 8 9 10 6 C 0.000000 7 H 1.073744 0.000000 8 H 1.073278 1.822320 0.000000 9 C 3.112503 3.038133 3.633754 0.000000 10 H 3.038360 2.595339 3.656766 1.073760 0.000000 11 H 3.633582 3.656250 3.872003 1.073275 1.822341 12 C 3.232091 3.412057 3.901104 1.314452 2.090991 13 H 3.813667 4.217774 4.311564 2.068001 3.037837 14 C 3.343588 3.417598 4.273990 2.495493 2.747693 15 H 3.783206 3.539693 4.776203 2.695223 2.578950 16 H 4.266287 4.450202 5.155927 3.327308 3.722557 11 12 13 14 15 11 H 0.000000 12 C 2.091050 0.000000 13 H 2.411865 1.075663 0.000000 14 C 3.479471 1.510102 2.209417 0.000000 15 H 3.747490 2.129251 3.017087 1.084321 0.000000 16 H 4.208820 2.134992 2.404320 1.083095 1.743618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6406646 3.1736930 2.1618840 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8114876273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674173066 A.U. after 9 cycles Convg = 0.4275D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000544892 -0.000883627 0.000629911 2 1 0.000315001 -0.000162588 -0.000438428 3 1 0.000214406 -0.000161886 0.000117811 4 6 -0.000888867 0.000039284 -0.000499893 5 1 0.000116028 -0.000027688 -0.000107399 6 6 -0.006972219 0.000977188 0.000015083 7 1 -0.000687545 0.000081751 0.000332980 8 1 -0.000782373 0.000131741 -0.000004844 9 6 0.006964267 0.001007185 0.000012474 10 1 0.000693345 0.000083304 0.000323532 11 1 0.000782346 0.000130482 -0.000004550 12 6 0.000872368 0.000013412 -0.000485660 13 1 -0.000107029 -0.000031426 -0.000119394 14 6 0.000699433 -0.000874402 0.000797837 15 1 -0.000474022 -0.000168164 -0.000670035 16 1 -0.000200246 -0.000154565 0.000100576 ------------------------------------------------------------------- Cartesian Forces: Max 0.006972219 RMS 0.001501108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000087030 Magnitude of corrector gradient = 0.0102394319 Magnitude of analytic gradient = 0.0103999812 Magnitude of difference = 0.0023952240 Angle between gradients (degrees)= 13.2988 Pt 21 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 -0.796197 1.200633 0.203092 2 1 0 -1.128226 1.275400 1.230637 3 1 0 -1.144028 2.086857 -0.312189 4 6 0 -1.400502 -0.029518 -0.429350 5 1 0 -1.649528 0.042551 -1.473343 6 6 0 -1.556473 -1.175828 0.194949 7 1 0 -1.297198 -1.297554 1.230422 8 1 0 -1.936494 -2.047157 -0.303491 9 6 0 1.556142 -1.176067 0.195442 10 1 0 1.296781 -1.297417 1.230923 11 1 0 1.935990 -2.047640 -0.302706 12 6 0 1.400554 -0.029926 -0.429202 13 1 0 1.649891 0.041740 -1.473165 14 6 0 0.796524 1.200613 0.202729 15 1 0 1.128102 1.276012 1.229996 16 1 0 1.144297 2.086504 -0.313193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082443 0.000000 3 H 1.082540 1.743280 0.000000 4 C 1.509450 2.128967 2.135075 0.000000 5 H 2.209019 3.017148 2.404786 1.075699 0.000000 6 C 2.495126 2.695286 3.327524 1.314574 2.067924 7 H 2.747244 2.578496 3.722546 2.091275 3.038152 8 H 3.479231 3.747830 4.209293 2.091410 2.412008 9 C 3.343989 3.779834 4.265592 3.232133 3.813947 10 H 3.417199 3.535540 4.448826 3.411658 4.217737 11 H 4.274571 4.773170 5.155644 3.901414 4.312218 12 C 2.596110 3.294491 3.312003 2.801056 3.224668 13 H 3.183743 4.068217 3.651897 3.224829 3.299419 14 C 1.592721 2.183312 2.194610 2.596087 3.183315 15 H 2.182462 2.256327 2.863281 3.294188 4.067517 16 H 2.194728 2.864552 2.288325 3.311652 3.650910 6 7 8 9 10 6 C 0.000000 7 H 1.074358 0.000000 8 H 1.073346 1.823045 0.000000 9 C 3.112615 3.037679 3.634039 0.000000 10 H 3.037940 2.593979 3.656583 1.074345 0.000000 11 H 3.633870 3.656038 3.872484 1.073348 1.823030 12 C 3.232130 3.411612 3.901399 1.314544 2.091248 13 H 3.813901 4.217632 4.312051 2.067870 3.038111 14 C 3.344268 3.417698 4.274769 2.495131 2.747288 15 H 3.780183 3.536287 4.773550 2.695591 2.578952 16 H 4.265580 4.449212 5.155436 3.327565 3.722696 11 12 13 14 15 11 H 0.000000 12 C 2.091378 0.000000 13 H 2.411914 1.075715 0.000000 14 C 3.479223 1.509442 2.209036 0.000000 15 H 3.748136 2.129001 3.017080 1.082084 0.000000 16 H 4.209279 2.135041 2.404625 1.082554 1.743155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6409782 3.1735413 2.1618246 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8208194206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674172568 A.U. after 9 cycles Convg = 0.3096D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000850961 -0.001117280 -0.000211433 2 1 -0.000310465 -0.000094162 0.000393560 3 1 -0.000171348 0.000078225 0.000022879 4 6 -0.001207934 -0.000209386 -0.000487780 5 1 0.000121940 0.000000923 -0.000099837 6 6 -0.006760731 0.001069316 0.000388444 7 1 -0.000865502 0.000089722 -0.000089005 8 1 -0.000726785 0.000184900 0.000021066 9 6 0.006770065 0.001034693 0.000405432 10 1 0.000854967 0.000085867 -0.000080554 11 1 0.000728960 0.000185316 0.000023027 12 6 0.001222524 -0.000183605 -0.000493830 13 1 -0.000136543 0.000006939 -0.000089093 14 6 -0.001006285 -0.001117709 -0.000341683 15 1 0.000485071 -0.000087256 0.000602414 16 1 0.000151105 0.000073499 0.000036392 ------------------------------------------------------------------- Cartesian Forces: Max 0.006770065 RMS 0.001483249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000063609 Magnitude of corrector gradient = 0.0101979713 Magnitude of analytic gradient = 0.0102762513 Magnitude of difference = 0.0020364114 Angle between gradients (degrees)= 11.4080 Pt 21 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 -0.795453 1.200735 0.203080 2 1 0 -1.130272 1.275517 1.230959 3 1 0 -1.145536 2.086794 -0.312105 4 6 0 -1.400580 -0.029674 -0.429393 5 1 0 -1.649461 0.042503 -1.473415 6 6 0 -1.556395 -1.175775 0.194977 7 1 0 -1.297797 -1.297613 1.230121 8 1 0 -1.935775 -2.047142 -0.303636 9 6 0 1.556087 -1.176028 0.195485 10 1 0 1.297336 -1.297494 1.230651 11 1 0 1.935293 -2.047637 -0.302837 12 6 0 1.400616 -0.030071 -0.429247 13 1 0 1.649551 0.041712 -1.473270 14 6 0 0.795706 1.200714 0.202766 15 1 0 1.131445 1.276100 1.230617 16 1 0 1.145587 2.086455 -0.313071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083620 0.000000 3 H 1.083085 1.743402 0.000000 4 C 1.510002 2.129168 2.135003 0.000000 5 H 2.209404 3.017205 2.404518 1.075702 0.000000 6 C 2.495376 2.695121 3.327205 1.314406 2.067945 7 H 2.747528 2.578579 3.722346 2.090985 3.037876 8 H 3.479339 3.747517 4.208797 2.091035 2.411841 9 C 3.343472 3.781376 4.266430 3.232101 3.813868 10 H 3.417136 3.537466 4.449845 3.412017 4.217959 11 H 4.273739 4.774262 5.156075 3.900800 4.311543 12 C 2.595658 3.296397 3.313265 2.801196 3.224675 13 H 3.183006 4.069711 3.652831 3.224604 3.299012 14 C 1.591159 2.184529 2.195142 2.595601 3.182747 15 H 2.185051 2.261717 2.867378 3.297245 4.070257 16 H 2.195118 2.867260 2.291123 3.312777 3.651908 6 7 8 9 10 6 C 0.000000 7 H 1.073890 0.000000 8 H 1.073231 1.822421 0.000000 9 C 3.112482 3.038076 3.633326 0.000000 10 H 3.038292 2.595133 3.656366 1.073907 0.000000 11 H 3.633160 3.655867 3.871069 1.073230 1.822440 12 C 3.232059 3.411978 3.900751 1.314412 2.091002 13 H 3.813583 4.217697 4.311139 2.067939 3.037881 14 C 3.343671 3.417579 4.273873 2.495423 2.747585 15 H 3.782688 3.539098 4.775532 2.695321 2.578935 16 H 4.266258 4.450110 5.155725 3.327301 3.722528 11 12 13 14 15 11 H 0.000000 12 C 2.091036 0.000000 13 H 2.411834 1.075689 0.000000 14 C 3.479379 1.510029 2.209397 0.000000 15 H 3.747650 2.129245 3.017143 1.083919 0.000000 16 H 4.208854 2.134998 2.404374 1.083070 1.743515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6406957 3.1737897 2.1619299 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8147805131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674172500 A.U. after 8 cycles Convg = 0.8535D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344652 -0.000892794 0.000422239 2 1 0.000188839 -0.000157522 -0.000260561 3 1 0.000185523 -0.000148669 0.000121690 4 6 -0.000927891 0.000053747 -0.000530632 5 1 0.000126081 -0.000019759 -0.000094789 6 6 -0.006886368 0.000962933 0.000156447 7 1 -0.000728560 0.000084648 0.000233543 8 1 -0.000812628 0.000112798 -0.000016021 9 6 0.006882122 0.000971874 0.000164781 10 1 0.000733378 0.000085868 0.000224042 11 1 0.000812175 0.000112307 -0.000015039 12 6 0.000911878 0.000047096 -0.000525766 13 1 -0.000119159 -0.000022327 -0.000103920 14 6 0.000464034 -0.000884046 0.000554446 15 1 -0.000307576 -0.000161859 -0.000439141 16 1 -0.000177194 -0.000144295 0.000108682 ------------------------------------------------------------------- Cartesian Forces: Max 0.006886368 RMS 0.001475671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044442 Magnitude of corrector gradient = 0.0102166284 Magnitude of analytic gradient = 0.0102237464 Magnitude of difference = 0.0017156786 Angle between gradients (degrees)= 9.6296 Pt 21 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: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28825 NET REACTION COORDINATE UP TO THIS POINT = 6.09175 # OF POINTS ALONG THE PATH = 21 # 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 -0.796976 1.196740 0.203591 2 1 0 -1.127474 1.269289 1.231829 3 1 0 -1.142213 2.085121 -0.308969 4 6 0 -1.404855 -0.029644 -0.431230 5 1 0 -1.644940 0.042661 -1.477358 6 6 0 -1.582826 -1.172104 0.195959 7 1 0 -1.333009 -1.293831 1.234050 8 1 0 -1.973219 -2.039414 -0.302505 9 6 0 1.582395 -1.172352 0.196394 10 1 0 1.332331 -1.293733 1.234453 11 1 0 1.972704 -2.039893 -0.301747 12 6 0 1.405066 -0.030046 -0.431076 13 1 0 1.646219 0.041884 -1.477027 14 6 0 0.797263 1.196725 0.203102 15 1 0 1.126343 1.269914 1.231112 16 1 0 1.142716 2.084783 -0.309966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082482 0.000000 3 H 1.082186 1.743519 0.000000 4 C 1.508818 2.128364 2.134517 0.000000 5 H 2.208286 3.018622 2.406140 1.075756 0.000000 6 C 2.495804 2.690868 3.325448 1.315391 2.068696 7 H 2.748112 2.571348 3.719493 2.092006 3.038955 8 H 3.480283 3.743926 4.207423 2.092554 2.413106 9 C 3.357686 3.791719 4.276683 3.259349 3.833197 10 H 3.434979 3.552426 4.463426 3.444504 4.243113 11 H 4.289789 4.786820 5.168994 3.932654 4.336639 12 C 2.599384 3.296557 3.313226 2.809921 3.225295 13 H 3.182353 4.066669 3.648908 3.226121 3.291159 14 C 1.594239 2.183611 2.193862 2.599170 3.181221 15 H 2.181814 2.253817 2.860552 3.295330 4.064723 16 H 2.194259 2.862854 2.284929 3.312949 3.647478 6 7 8 9 10 6 C 0.000000 7 H 1.074644 0.000000 8 H 1.073825 1.823943 0.000000 9 C 3.165221 3.096945 3.693655 0.000000 10 H 3.096999 2.665340 3.720880 1.074631 0.000000 11 H 3.693584 3.720621 3.945923 1.073831 1.823936 12 C 3.259596 3.444830 3.932798 1.315306 2.091933 13 H 3.833977 4.243804 4.337238 2.068522 3.038836 14 C 3.358010 3.435664 4.289966 2.495798 2.748157 15 H 3.791384 3.552634 4.786535 2.691336 2.571911 16 H 4.276898 4.464106 5.168957 3.325455 3.719618 11 12 13 14 15 11 H 0.000000 12 C 2.092469 0.000000 13 H 2.412814 1.075798 0.000000 14 C 3.480263 1.508832 2.208443 0.000000 15 H 3.744437 2.128486 3.018667 1.081876 0.000000 16 H 4.207363 2.134478 2.406031 1.082231 1.743331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6610231 3.1179242 2.1418145 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3633958190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675062474 A.U. after 10 cycles Convg = 0.4695D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002112273 -0.001030566 0.000049251 2 1 -0.000376017 -0.000073653 0.000306327 3 1 -0.000470953 0.000237891 -0.000080569 4 6 -0.001285461 -0.001223785 -0.000189245 5 1 0.000150772 -0.000054755 -0.000078273 6 6 -0.005978710 0.001576923 -0.000102149 7 1 -0.000888092 0.000118019 -0.000189313 8 1 -0.000361257 0.000454649 0.000130866 9 6 0.006002286 0.001479552 -0.000037203 10 1 0.000858021 0.000104060 -0.000187236 11 1 0.000372294 0.000458578 0.000139207 12 6 0.001305118 -0.001138220 -0.000221731 13 1 -0.000200735 -0.000030316 -0.000053855 14 6 -0.002367457 -0.001033021 -0.000086097 15 1 0.000723818 -0.000068984 0.000650501 16 1 0.000404100 0.000223630 -0.000050479 ------------------------------------------------------------------- Cartesian Forces: Max 0.006002286 RMS 0.001436227 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794342 1.196957 0.203696 2 1 0 -1.129690 1.269124 1.232014 3 1 0 -1.145666 2.084790 -0.308582 4 6 0 -1.404706 -0.030401 -0.431297 5 1 0 -1.643660 0.042173 -1.477591 6 6 0 -1.582596 -1.171569 0.195858 7 1 0 -1.335120 -1.293662 1.233382 8 1 0 -1.970150 -2.038825 -0.303113 9 6 0 1.582276 -1.171866 0.196404 10 1 0 1.334442 -1.293641 1.233901 11 1 0 1.969759 -2.039332 -0.302256 12 6 0 1.404765 -0.030749 -0.431137 13 1 0 1.643694 0.041541 -1.477404 14 6 0 0.794568 1.196951 0.203437 15 1 0 1.131614 1.269704 1.231923 16 1 0 1.145408 2.084493 -0.309502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084023 0.000000 3 H 1.083562 1.743274 0.000000 4 C 1.510684 2.128615 2.134525 0.000000 5 H 2.209433 3.018532 2.405591 1.075684 0.000000 6 C 2.496261 2.689930 3.324040 1.314242 2.068171 7 H 2.748795 2.571006 3.718533 2.090892 3.037932 8 H 3.479894 3.742394 4.205236 2.090437 2.411752 9 C 3.355545 3.792845 4.278140 3.258682 3.831816 10 H 3.434548 3.555238 4.465869 3.445518 4.243310 11 H 4.286001 4.786068 5.168588 3.929309 4.332537 12 C 2.597373 3.298364 3.315905 2.809471 3.223861 13 H 3.178852 4.066886 3.649868 3.223702 3.287354 14 C 1.588910 2.183105 2.194295 2.597323 3.178730 15 H 2.184456 2.261304 2.867669 3.299923 4.068224 16 H 2.194020 2.866561 2.291074 3.315221 3.648891 6 7 8 9 10 6 C 0.000000 7 H 1.073596 0.000000 8 H 1.072988 1.821908 0.000000 9 C 3.164872 3.098605 3.690645 0.000000 10 H 3.098637 2.669562 3.719952 1.073616 0.000000 11 H 3.690577 3.719736 3.939909 1.072988 1.821939 12 C 3.258669 3.445656 3.929225 1.314331 2.090979 13 H 3.831500 4.243166 4.332060 2.068275 3.038014 14 C 3.355720 3.435042 4.286083 2.496363 2.748886 15 H 3.794757 3.557474 4.787864 2.690104 2.571358 16 H 4.277772 4.466032 5.168026 3.324254 3.718820 11 12 13 14 15 11 H 0.000000 12 C 2.090510 0.000000 13 H 2.411914 1.075633 0.000000 14 C 3.479990 1.510720 2.209347 0.000000 15 H 3.742447 2.128746 3.018454 1.084747 0.000000 16 H 4.205418 2.134552 2.405397 1.083479 1.743577 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6618642 3.1202342 2.1431578 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4115032160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675067678 A.U. after 9 cycles Convg = 0.8047D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001156936 -0.000720384 0.000623543 2 1 0.000306673 -0.000161880 -0.000479812 3 1 0.000382075 -0.000317776 0.000215161 4 6 -0.000320122 0.000462788 -0.000550936 5 1 0.000148093 -0.000098070 -0.000127629 6 6 -0.006222885 0.000756359 -0.000005946 7 1 -0.000567973 0.000127635 0.000545125 8 1 -0.000784091 -0.000066137 -0.000123942 9 6 0.006201548 0.000858744 -0.000056984 10 1 0.000583294 0.000135025 0.000533580 11 1 0.000777965 -0.000065955 -0.000125406 12 6 0.000299332 0.000376886 -0.000486438 13 1 -0.000119241 -0.000115645 -0.000160888 14 6 0.001399489 -0.000716600 0.000935144 15 1 -0.000604814 -0.000168142 -0.000910643 16 1 -0.000322407 -0.000286850 0.000176071 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222885 RMS 0.001368563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000234001 Magnitude of corrector gradient = 0.0094922152 Magnitude of analytic gradient = 0.0094816800 Magnitude of difference = 0.0042911586 Angle between gradients (degrees)= 26.1423 Pt 22 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 -0.796471 1.196733 0.203763 2 1 0 -1.127954 1.269066 1.231680 3 1 0 -1.142589 2.084934 -0.308805 4 6 0 -1.404227 -0.029891 -0.431347 5 1 0 -1.642961 0.041846 -1.477769 6 6 0 -1.582631 -1.171827 0.195850 7 1 0 -1.334351 -1.292996 1.234291 8 1 0 -1.972191 -2.039120 -0.302805 9 6 0 1.582210 -1.172063 0.196328 10 1 0 1.333656 -1.292909 1.234725 11 1 0 1.971695 -2.039583 -0.301992 12 6 0 1.404394 -0.030300 -0.431149 13 1 0 1.643948 0.041078 -1.477447 14 6 0 0.796807 1.196726 0.203348 15 1 0 1.126951 1.269755 1.230892 16 1 0 1.143122 2.084588 -0.309822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082463 0.000000 3 H 1.082324 1.743258 0.000000 4 C 1.509086 2.128210 2.134469 0.000000 5 H 2.208587 3.018677 2.406461 1.075703 0.000000 6 C 2.495634 2.690285 3.324877 1.314999 2.068246 7 H 2.747736 2.570363 3.718646 2.091571 3.038472 8 H 3.479896 3.743191 4.206673 2.091914 2.412333 9 C 3.356989 3.791577 4.276414 3.258426 3.831176 10 H 3.434915 3.552921 4.463642 3.444854 4.242575 11 H 4.288621 4.786139 5.168215 3.930960 4.333651 12 C 2.598563 3.296382 3.313051 2.808622 3.222886 13 H 3.180825 4.065804 3.647994 3.223466 3.286909 14 C 1.593278 2.183439 2.193734 2.598457 3.179995 15 H 2.181714 2.254905 2.861118 3.295297 4.064113 16 H 2.194101 2.863406 2.285712 3.312821 3.646801 6 7 8 9 10 6 C 0.000000 7 H 1.074563 0.000000 8 H 1.073597 1.823789 0.000000 9 C 3.164841 3.098116 3.692518 0.000000 10 H 3.098169 2.668007 3.721486 1.074547 0.000000 11 H 3.692435 3.721222 3.943885 1.073598 1.823764 12 C 3.258609 3.445115 3.931050 1.314903 2.091488 13 H 3.831693 4.243058 4.333989 2.068102 3.038368 14 C 3.357354 3.435607 4.288851 2.495610 2.747768 15 H 3.791367 3.553267 4.785975 2.690736 2.570990 16 H 4.276643 4.464330 5.168191 3.324870 3.718792 11 12 13 14 15 11 H 0.000000 12 C 2.091825 0.000000 13 H 2.412108 1.075742 0.000000 14 C 3.479861 1.509086 2.208675 0.000000 15 H 3.743667 2.128262 3.018615 1.081747 0.000000 16 H 4.206588 2.134417 2.406265 1.082394 1.742991 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6618455 3.1194909 2.1428359 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4006150119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675067123 A.U. after 9 cycles Convg = 0.6318D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001617651 -0.001013288 -0.000058534 2 1 -0.000310950 -0.000078015 0.000360625 3 1 -0.000369797 0.000197561 -0.000057924 4 6 -0.001109559 -0.000771627 -0.000361837 5 1 0.000144080 -0.000009329 -0.000118804 6 6 -0.006073292 0.001311933 0.000154995 7 1 -0.000845128 0.000078376 -0.000134826 8 1 -0.000432291 0.000295017 0.000082134 9 6 0.006095627 0.001202884 0.000221580 10 1 0.000824495 0.000069031 -0.000126725 11 1 0.000438886 0.000295037 0.000085464 12 6 0.001129284 -0.000674725 -0.000401427 13 1 -0.000179548 0.000008021 -0.000093987 14 6 -0.001893966 -0.001009060 -0.000311136 15 1 0.000662667 -0.000072079 0.000781221 16 1 0.000301841 0.000170264 -0.000020819 ------------------------------------------------------------------- Cartesian Forces: Max 0.006095627 RMS 0.001393071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000180325 Magnitude of corrector gradient = 0.0091942096 Magnitude of analytic gradient = 0.0096514773 Magnitude of difference = 0.0036093047 Angle between gradients (degrees)= 21.9093 Pt 22 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 -0.794906 1.196964 0.203758 2 1 0 -1.129734 1.269213 1.231874 3 1 0 -1.145331 2.084798 -0.308702 4 6 0 -1.404418 -0.030334 -0.431365 5 1 0 -1.643029 0.041776 -1.477825 6 6 0 -1.582547 -1.171610 0.195838 7 1 0 -1.335212 -1.293218 1.233797 8 1 0 -1.970019 -2.039026 -0.303092 9 6 0 1.582213 -1.171902 0.196375 10 1 0 1.334512 -1.293186 1.234303 11 1 0 1.969606 -2.039535 -0.302237 12 6 0 1.404508 -0.030695 -0.431202 13 1 0 1.643242 0.041092 -1.477623 14 6 0 0.795105 1.196954 0.203467 15 1 0 1.131545 1.269793 1.231713 16 1 0 1.145131 2.084488 -0.309649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083675 0.000000 3 H 1.083356 1.743214 0.000000 4 C 1.510347 2.128529 2.134468 0.000000 5 H 2.209410 3.018698 2.405928 1.075739 0.000000 6 C 2.496114 2.689986 3.324140 1.314391 2.068118 7 H 2.748439 2.570656 3.718379 2.091035 3.038067 8 H 3.479860 3.742545 4.205481 2.090742 2.411775 9 C 3.355932 3.792882 4.277931 3.258404 3.831207 10 H 3.434719 3.555053 4.465564 3.445429 4.243054 11 H 4.286430 4.786148 5.168461 3.929071 4.331858 12 C 2.597641 3.298175 3.315417 2.808925 3.223065 13 H 3.179253 4.066823 3.649555 3.223040 3.286271 14 C 1.590011 2.183540 2.194510 2.597527 3.178942 15 H 2.184768 2.261279 2.867277 3.299586 4.067909 16 H 2.194317 2.866353 2.290462 3.314738 3.648444 6 7 8 9 10 6 C 0.000000 7 H 1.073928 0.000000 8 H 1.073070 1.822427 0.000000 9 C 3.164760 3.098763 3.690491 0.000000 10 H 3.098777 2.669724 3.720186 1.073946 0.000000 11 H 3.690415 3.719975 3.939625 1.073067 1.822453 12 C 3.258429 3.445613 3.929025 1.314452 2.091098 13 H 3.831035 4.243038 4.331520 2.068175 3.038117 14 C 3.356096 3.435227 4.286500 2.496211 2.748523 15 H 3.794704 3.557235 4.787861 2.690149 2.571005 16 H 4.277606 4.465784 5.167937 3.324331 3.718647 11 12 13 14 15 11 H 0.000000 12 C 2.090791 0.000000 13 H 2.411857 1.075707 0.000000 14 C 3.479949 1.510397 2.209393 0.000000 15 H 3.742593 2.128630 3.018617 1.084338 0.000000 16 H 4.205636 2.134491 2.405774 1.083293 1.743476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6615927 3.1202958 2.1432061 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4069925692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675069985 A.U. after 9 cycles Convg = 0.5690D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000516746 -0.000750550 0.000457769 2 1 0.000206747 -0.000154538 -0.000279636 3 1 0.000273064 -0.000228881 0.000170632 4 6 -0.000518872 0.000182055 -0.000550540 5 1 0.000170092 -0.000056816 -0.000092724 6 6 -0.006137117 0.000893200 0.000154301 7 1 -0.000651053 0.000109889 0.000311452 8 1 -0.000733933 -0.000011731 -0.000089158 9 6 0.006119161 0.000967562 0.000124993 10 1 0.000661410 0.000113927 0.000300672 11 1 0.000732393 -0.000012650 -0.000089820 12 6 0.000493589 0.000122889 -0.000514285 13 1 -0.000152436 -0.000066534 -0.000114135 14 6 0.000763462 -0.000743170 0.000746625 15 1 -0.000480273 -0.000159284 -0.000672780 16 1 -0.000229490 -0.000205370 0.000136632 ------------------------------------------------------------------- Cartesian Forces: Max 0.006137117 RMS 0.001323762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000113177 Magnitude of corrector gradient = 0.0093227282 Magnitude of analytic gradient = 0.0091712952 Magnitude of difference = 0.0027903466 Angle between gradients (degrees)= 17.3305 Pt 22 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 -0.796009 1.196799 0.203790 2 1 0 -1.128427 1.269130 1.231691 3 1 0 -1.143018 2.084890 -0.308819 4 6 0 -1.404205 -0.030025 -0.431347 5 1 0 -1.642634 0.041685 -1.477855 6 6 0 -1.582563 -1.171756 0.195842 7 1 0 -1.334721 -1.292964 1.234280 8 1 0 -1.971178 -2.039238 -0.302960 9 6 0 1.582161 -1.172001 0.196331 10 1 0 1.334043 -1.292885 1.234721 11 1 0 1.970706 -2.039709 -0.302138 12 6 0 1.404351 -0.030424 -0.431163 13 1 0 1.643491 0.040932 -1.477560 14 6 0 0.796344 1.196795 0.203384 15 1 0 1.127674 1.269820 1.230926 16 1 0 1.143432 2.084548 -0.309853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082734 0.000000 3 H 1.082538 1.743229 0.000000 4 C 1.509436 2.128274 2.134502 0.000000 5 H 2.208844 3.018720 2.406440 1.075718 0.000000 6 C 2.495753 2.690195 3.324700 1.314811 2.068165 7 H 2.747915 2.570387 3.718575 2.091448 3.038383 8 H 3.479907 3.743085 4.206461 2.091621 2.412169 9 C 3.356630 3.791883 4.276578 3.258292 3.830826 10 H 3.434890 3.553546 4.464047 3.445083 4.242611 11 H 4.287850 4.785987 5.167944 3.930083 4.332521 12 C 2.598235 3.296799 3.313399 2.808555 3.222558 13 H 3.180271 4.065961 3.648062 3.223049 3.286125 14 C 1.592353 2.183436 2.193671 2.598150 3.179537 15 H 2.181948 2.256101 2.862027 3.295930 4.064531 16 H 2.193937 2.864020 2.286451 3.313100 3.646873 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 H 1.073475 1.823488 0.000000 9 C 3.164724 3.098414 3.691559 0.000000 10 H 3.098473 2.668764 3.721020 1.074444 0.000000 11 H 3.691483 3.720760 3.941884 1.073478 1.823464 12 C 3.258439 3.445318 3.930135 1.314749 2.091392 13 H 3.831228 4.243006 4.332739 2.068062 3.038305 14 C 3.356977 3.435562 4.288062 2.495747 2.747961 15 H 3.791843 3.554048 4.785974 2.690619 2.571004 16 H 4.276716 4.464659 5.167829 3.324729 3.718750 11 12 13 14 15 11 H 0.000000 12 C 2.091562 0.000000 13 H 2.412002 1.075745 0.000000 14 C 3.479890 1.509433 2.208902 0.000000 15 H 3.743523 2.128314 3.018630 1.082107 0.000000 16 H 4.206416 2.134456 2.406234 1.082584 1.742995 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6617402 3.1200149 2.1430836 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4079895004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675069423 A.U. after 9 cycles Convg = 0.4201D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001032788 -0.000983914 0.000020273 2 1 -0.000182498 -0.000091838 0.000222566 3 1 -0.000245422 0.000109938 -0.000009937 4 6 -0.000942098 -0.000487791 -0.000436631 5 1 0.000151683 -0.000014735 -0.000109068 6 6 -0.006073354 0.001153649 0.000218450 7 1 -0.000806235 0.000090269 -0.000063240 8 1 -0.000521111 0.000230770 0.000044868 9 6 0.006090038 0.001081642 0.000257047 10 1 0.000788849 0.000083204 -0.000052359 11 1 0.000525093 0.000232228 0.000047997 12 6 0.000962909 -0.000427039 -0.000453789 13 1 -0.000179190 -0.000002194 -0.000091468 14 6 -0.001285268 -0.000982390 -0.000202425 15 1 0.000487060 -0.000084639 0.000589499 16 1 0.000196757 0.000092839 0.000018218 ------------------------------------------------------------------- Cartesian Forces: Max 0.006090038 RMS 0.001344319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070509 Magnitude of corrector gradient = 0.0090492201 Magnitude of analytic gradient = 0.0093137171 Magnitude of difference = 0.0021306204 Angle between gradients (degrees)= 13.2237 Pt 22 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 -0.795213 1.196937 0.203766 2 1 0 -1.129386 1.269283 1.231769 3 1 0 -1.144871 2.084812 -0.308774 4 6 0 -1.404340 -0.030261 -0.431367 5 1 0 -1.642913 0.041663 -1.477858 6 6 0 -1.582519 -1.171655 0.195832 7 1 0 -1.334989 -1.293063 1.233956 8 1 0 -1.969997 -2.039215 -0.303099 9 6 0 1.582176 -1.171938 0.196362 10 1 0 1.334287 -1.293026 1.234455 11 1 0 1.969572 -2.039714 -0.302249 12 6 0 1.404436 -0.030630 -0.431199 13 1 0 1.643177 0.040964 -1.477649 14 6 0 0.795422 1.196929 0.203463 15 1 0 1.131039 1.269887 1.231550 16 1 0 1.144752 2.084496 -0.309742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083372 0.000000 3 H 1.083180 1.743158 0.000000 4 C 1.510114 2.128483 2.134452 0.000000 5 H 2.209324 3.018748 2.406088 1.075747 0.000000 6 C 2.496025 2.690107 3.324265 1.314498 2.068097 7 H 2.748227 2.570583 3.718360 2.091120 3.038132 8 H 3.479900 3.742807 4.205765 2.091008 2.411865 9 C 3.356129 3.792651 4.277659 3.258336 3.831062 10 H 3.434677 3.554591 4.465150 3.445231 4.242847 11 H 4.286724 4.786044 5.168318 3.929104 4.331770 12 C 2.597799 3.297801 3.314974 2.808776 3.222895 13 H 3.179493 4.066549 3.649218 3.222908 3.286090 14 C 1.590635 2.183468 2.194416 2.597683 3.179144 15 H 2.184515 2.260425 2.866438 3.299064 4.067460 16 H 2.194292 2.865752 2.289624 3.314343 3.648115 6 7 8 9 10 6 C 0.000000 7 H 1.074110 0.000000 8 H 1.073187 1.822777 0.000000 9 C 3.164696 3.098569 3.690470 0.000000 10 H 3.098585 2.669276 3.720102 1.074127 0.000000 11 H 3.690388 3.719884 3.939569 1.073184 1.822798 12 C 3.258375 3.445422 3.929073 1.314537 2.091164 13 H 3.830940 4.242865 4.331482 2.068130 3.038166 14 C 3.356315 3.435205 4.286814 2.496109 2.748307 15 H 3.794369 3.556686 4.787664 2.690288 2.570961 16 H 4.277399 4.465427 5.167853 3.324431 3.718618 11 12 13 14 15 11 H 0.000000 12 C 2.091035 0.000000 13 H 2.411912 1.075723 0.000000 14 C 3.479976 1.510164 2.209317 0.000000 15 H 3.742879 2.128574 3.018658 1.083939 0.000000 16 H 4.205888 2.134467 2.405922 1.083138 1.743375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6614985 3.1203174 2.1432025 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4060207340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.675070072 A.U. after 8 cycles Convg = 0.8367D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096396 -0.000787091 0.000320706 2 1 0.000088600 -0.000146262 -0.000110297 3 1 0.000166326 -0.000155456 0.000132859 4 6 -0.000641931 -0.000005605 -0.000530229 5 1 0.000175429 -0.000035703 -0.000088377 6 6 -0.006083807 0.000952264 0.000203698 7 1 -0.000706326 0.000098907 0.000184771 8 1 -0.000690042 0.000065432 -0.000044914 9 6 0.006070533 0.001000096 0.000190443 10 1 0.000714776 0.000102133 0.000174530 11 1 0.000689449 0.000063588 -0.000045586 12 6 0.000616601 -0.000039694 -0.000509050 13 1 -0.000161645 -0.000043321 -0.000104981 14 6 0.000318114 -0.000777388 0.000567102 15 1 -0.000322561 -0.000151177 -0.000446649 16 1 -0.000137120 -0.000140724 0.000105975 ------------------------------------------------------------------- Cartesian Forces: Max 0.006083807 RMS 0.001303571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000041249 Magnitude of corrector gradient = 0.0091494477 Magnitude of analytic gradient = 0.0090314081 Magnitude of difference = 0.0015993278 Angle between gradients (degrees)= 10.0660 Pt 22 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: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28766 NET REACTION COORDINATE UP TO THIS POINT = 6.37941 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 6 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00110 0.29069 3 -0.00421 0.58126 4 -0.00883 0.87185 5 -0.01439 1.16243 6 -0.02042 1.45303 7 -0.02657 1.74363 8 -0.03255 2.03423 9 -0.03819 2.32482 10 -0.04334 2.61537 11 -0.04789 2.90582 12 -0.05182 3.19613 13 -0.05519 3.48632 14 -0.05808 3.77655 15 -0.06059 4.06693 16 -0.06279 4.35724 17 -0.06472 4.64706 18 -0.06641 4.93652 19 -0.06790 5.22561 20 -0.06921 5.51437 21 -0.07036 5.80350 22 -0.07137 6.09175 23 -0.07227 6.37941 -------------------------------------------------------------------------- Total number of points: 22 Total number of gradient calculations: 44 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795213 1.196937 0.203766 2 1 0 -1.129386 1.269283 1.231769 3 1 0 -1.144871 2.084812 -0.308774 4 6 0 -1.404340 -0.030261 -0.431367 5 1 0 -1.642913 0.041663 -1.477858 6 6 0 -1.582519 -1.171655 0.195832 7 1 0 -1.334989 -1.293063 1.233956 8 1 0 -1.969997 -2.039215 -0.303099 9 6 0 1.582176 -1.171938 0.196362 10 1 0 1.334287 -1.293026 1.234455 11 1 0 1.969572 -2.039714 -0.302249 12 6 0 1.404436 -0.030630 -0.431199 13 1 0 1.643177 0.040964 -1.477649 14 6 0 0.795422 1.196929 0.203463 15 1 0 1.131039 1.269887 1.231550 16 1 0 1.144752 2.084496 -0.309742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083372 0.000000 3 H 1.083180 1.743158 0.000000 4 C 1.510114 2.128483 2.134452 0.000000 5 H 2.209324 3.018748 2.406088 1.075747 0.000000 6 C 2.496025 2.690107 3.324265 1.314498 2.068097 7 H 2.748227 2.570583 3.718360 2.091120 3.038132 8 H 3.479900 3.742807 4.205765 2.091008 2.411865 9 C 3.356129 3.792651 4.277659 3.258336 3.831062 10 H 3.434677 3.554591 4.465150 3.445231 4.242847 11 H 4.286724 4.786044 5.168318 3.929104 4.331770 12 C 2.597799 3.297801 3.314974 2.808776 3.222895 13 H 3.179493 4.066549 3.649218 3.222908 3.286090 14 C 1.590635 2.183468 2.194416 2.597683 3.179144 15 H 2.184515 2.260425 2.866438 3.299064 4.067460 16 H 2.194292 2.865752 2.289624 3.314343 3.648115 6 7 8 9 10 6 C 0.000000 7 H 1.074110 0.000000 8 H 1.073187 1.822777 0.000000 9 C 3.164696 3.098569 3.690470 0.000000 10 H 3.098585 2.669276 3.720102 1.074127 0.000000 11 H 3.690388 3.719884 3.939569 1.073184 1.822798 12 C 3.258375 3.445422 3.929073 1.314537 2.091164 13 H 3.830940 4.242865 4.331482 2.068130 3.038166 14 C 3.356315 3.435205 4.286814 2.496109 2.748307 15 H 3.794369 3.556686 4.787664 2.690288 2.570961 16 H 4.277399 4.465427 5.167853 3.324431 3.718618 11 12 13 14 15 11 H 0.000000 12 C 2.091035 0.000000 13 H 2.411912 1.075723 0.000000 14 C 3.479976 1.510164 2.209317 0.000000 15 H 3.742879 2.128574 3.018658 1.083939 0.000000 16 H 4.205888 2.134467 2.405922 1.083138 1.743375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6614985 3.1203174 2.1432025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16767 -11.16736 -11.16459 -11.16373 -11.15086 Alpha occ. eigenvalues -- -11.15047 -1.09378 -1.04092 -0.97075 -0.86849 Alpha occ. eigenvalues -- -0.76785 -0.72795 -0.66124 -0.62437 -0.61013 Alpha occ. eigenvalues -- -0.55743 -0.55690 -0.54550 -0.48822 -0.47663 Alpha occ. eigenvalues -- -0.45488 -0.36591 -0.33869 Alpha virt. eigenvalues -- 0.17231 0.20738 0.26244 0.28206 0.31013 Alpha virt. eigenvalues -- 0.32052 0.33946 0.35873 0.36372 0.37495 Alpha virt. eigenvalues -- 0.41005 0.43079 0.46698 0.47359 0.56994 Alpha virt. eigenvalues -- 0.57966 0.62668 0.82704 0.91072 0.93015 Alpha virt. eigenvalues -- 0.93182 1.00259 1.00909 1.04660 1.06463 Alpha virt. eigenvalues -- 1.07821 1.10386 1.11973 1.12188 1.16592 Alpha virt. eigenvalues -- 1.20535 1.22969 1.26033 1.31027 1.32495 Alpha virt. eigenvalues -- 1.34276 1.35964 1.37878 1.37894 1.42221 Alpha virt. eigenvalues -- 1.42643 1.47044 1.58093 1.66077 1.73096 Alpha virt. eigenvalues -- 1.81227 1.90903 1.95439 2.12733 2.39114 Alpha virt. eigenvalues -- 2.63708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.444956 0.392533 0.388754 0.282371 -0.038712 -0.088421 2 H 0.392533 0.492037 -0.024614 -0.049134 0.002144 -0.000290 3 H 0.388754 -0.024614 0.501375 -0.044000 -0.002298 0.002940 4 C 0.282371 -0.049134 -0.044000 5.283666 0.403674 0.541581 5 H -0.038712 0.002144 -0.002298 0.403674 0.458770 -0.042661 6 C -0.088421 -0.000290 0.002940 0.541581 -0.042661 5.192435 7 H -0.001783 0.001620 0.000031 -0.055603 0.002340 0.401135 8 H 0.002583 0.000019 -0.000055 -0.049891 -0.002245 0.396815 9 C -0.000823 0.000095 -0.000003 -0.002241 -0.000019 -0.005261 10 H 0.000094 -0.000010 -0.000001 0.000210 0.000006 -0.000298 11 H -0.000078 0.000001 0.000001 0.000094 0.000001 0.000151 12 C -0.068172 0.002687 0.002753 -0.031469 0.000148 -0.002238 13 H 0.001541 -0.000033 -0.000015 0.000148 0.000041 -0.000020 14 C 0.219174 -0.039852 -0.041092 -0.068189 0.001537 -0.000822 15 H -0.039764 -0.004817 0.001898 0.002685 -0.000033 0.000094 16 H -0.041115 0.001905 -0.003646 0.002753 -0.000015 -0.000003 7 8 9 10 11 12 1 C -0.001783 0.002583 -0.000823 0.000094 -0.000078 -0.068172 2 H 0.001620 0.000019 0.000095 -0.000010 0.000001 0.002687 3 H 0.000031 -0.000055 -0.000003 -0.000001 0.000001 0.002753 4 C -0.055603 -0.049891 -0.002241 0.000210 0.000094 -0.031469 5 H 0.002340 -0.002245 -0.000019 0.000006 0.000001 0.000148 6 C 0.401135 0.396815 -0.005261 -0.000298 0.000151 -0.002238 7 H 0.476304 -0.022351 -0.000297 0.000723 -0.000011 0.000210 8 H -0.022351 0.468584 0.000151 -0.000011 -0.000006 0.000095 9 C -0.000297 0.000151 5.192473 0.401130 0.396812 0.541585 10 H 0.000723 -0.000011 0.401130 0.476314 -0.022351 -0.055601 11 H -0.000011 -0.000006 0.396812 -0.022351 0.468580 -0.049886 12 C 0.000210 0.000095 0.541585 -0.055601 -0.049886 5.283706 13 H 0.000006 0.000001 -0.042662 0.002340 -0.002244 0.403672 14 C 0.000093 -0.000078 -0.088423 -0.001781 0.002582 0.282316 15 H -0.000010 0.000001 -0.000298 0.001619 0.000019 -0.049176 16 H -0.000001 0.000001 0.002942 0.000031 -0.000055 -0.043988 13 14 15 16 1 C 0.001541 0.219174 -0.039764 -0.041115 2 H -0.000033 -0.039852 -0.004817 0.001905 3 H -0.000015 -0.041092 0.001898 -0.003646 4 C 0.000148 -0.068189 0.002685 0.002753 5 H 0.000041 0.001537 -0.000033 -0.000015 6 C -0.000020 -0.000822 0.000094 -0.000003 7 H 0.000006 0.000093 -0.000010 -0.000001 8 H 0.000001 -0.000078 0.000001 0.000001 9 C -0.042662 -0.088423 -0.000298 0.002942 10 H 0.002340 -0.001781 0.001619 0.000031 11 H -0.002244 0.002582 0.000019 -0.000055 12 C 0.403672 0.282316 -0.049176 -0.043988 13 H 0.458771 -0.038716 0.002145 -0.002302 14 C -0.038716 5.445058 0.392532 0.388728 15 H 0.002145 0.392532 0.492207 -0.024632 16 H -0.002302 0.388728 -0.024632 0.501418 Mulliken atomic charges: 1 1 C -0.453138 2 H 0.225707 3 H 0.217972 4 C -0.216655 5 H 0.217322 6 C -0.395136 7 H 0.197595 8 H 0.206389 9 C -0.395161 10 H 0.197587 11 H 0.206391 12 C -0.216641 13 H 0.217326 14 C -0.453068 15 H 0.225529 16 H 0.217980 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009459 4 C 0.000668 6 C 0.008847 9 C 0.008817 12 C 0.000686 14 C -0.009559 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.997126 2 H 0.435297 3 H 0.497956 4 C -0.456351 5 H 0.473281 6 C -0.854938 7 H 0.338659 8 H 0.563259 9 C -0.854917 10 H 0.338603 11 H 0.563275 12 C -0.456249 13 H 0.473265 14 C -0.997417 15 H 0.435530 16 H 0.497875 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063874 2 H 0.000000 3 H 0.000000 4 C 0.016930 5 H 0.000000 6 C 0.046979 7 H 0.000000 8 H 0.000000 9 C 0.046961 10 H 0.000000 11 H 0.000000 12 C 0.017015 13 H 0.000000 14 C -0.064012 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.2438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.2858 Z= -0.0822 Tot= 0.2974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0407 YY= -36.8874 ZZ= -36.5478 XY= 0.0005 XZ= 0.0002 YZ= -0.6181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2154 YY= 1.9379 ZZ= 2.2775 XY= 0.0005 XZ= 0.0002 YZ= -0.6181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= -2.4192 ZZZ= -0.5462 XYY= -0.0024 XXY= -1.6127 XXZ= -4.2129 XZZ= -0.0010 YZZ= -0.2469 YYZ= -1.0190 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.0477 YYYY= -306.4296 ZZZZ= -91.7488 XXXY= 0.0075 XXXZ= -0.0186 YYYX= -0.0079 YYYZ= -1.7430 ZZZX= -0.0177 ZZZY= -1.5850 XXYY= -121.0383 XXZZ= -88.8349 YYZZ= -67.9010 XXYZ= 2.4301 YYXZ= -0.0041 ZZXY= 0.0036 N-N= 2.244060207340D+02 E-N=-9.872253232862D+02 KE= 2.312918062421D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 30.859 0.005 60.991 0.003 -10.617 48.308 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096396 -0.000787091 0.000320706 2 1 0.000088600 -0.000146262 -0.000110297 3 1 0.000166326 -0.000155456 0.000132859 4 6 -0.000641931 -0.000005605 -0.000530229 5 1 0.000175429 -0.000035703 -0.000088377 6 6 -0.006083807 0.000952264 0.000203698 7 1 -0.000706326 0.000098907 0.000184771 8 1 -0.000690042 0.000065432 -0.000044914 9 6 0.006070533 0.001000096 0.000190443 10 1 0.000714776 0.000102133 0.000174530 11 1 0.000689449 0.000063588 -0.000045586 12 6 0.000616601 -0.000039694 -0.000509050 13 1 -0.000161645 -0.000043321 -0.000104981 14 6 0.000318114 -0.000777388 0.000567102 15 1 -0.000322561 -0.000151177 -0.000446649 16 1 -0.000137120 -0.000140724 0.000105975 ------------------------------------------------------------------- Cartesian Forces: Max 0.006083807 RMS 0.001303571 This type of calculation cannot be archived. MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 3 minutes 21.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 12:21:55 2012.