Entering Link 1 = C:\G09W\l1.exe PID= 1012. 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 09-Nov-2011 ****************************************** %chk=H:\Module3\chair_IRC_HF.chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) rhf/3-21g geom=connectivity --------------------------------------------------------------- 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//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97654 1.20644 0.25667 H 0.82183 1.27852 1.31725 H 1.3005 2.12594 -0.19864 C 1.41266 0.00025 -0.27732 C 0.97698 -1.20607 0.25671 H 1.3014 -2.12547 -0.1985 H 0.82223 -1.27817 1.31728 H 1.80376 0.00032 -1.27959 C -0.97707 1.20608 -0.25671 H -0.82266 1.2782 -1.31733 H -1.3013 2.12544 0.19869 C -1.41257 -0.00028 0.27738 C -0.97658 -1.20643 -0.25678 H -1.30037 -2.12597 0.19858 H -0.8221 -1.27839 -1.31739 H -1.80303 -0.0004 1.2799 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 0.976538 1.206444 0.256671 2 1 0 0.821830 1.278517 1.317247 3 1 0 1.300504 2.125945 -0.198643 4 6 0 1.412656 0.000255 -0.277317 5 6 0 0.976982 -1.206072 0.256710 6 1 0 1.301398 -2.125470 -0.198497 7 1 0 0.822233 -1.278168 1.317285 8 1 0 1.803763 0.000324 -1.279585 9 6 0 -0.977070 1.206075 -0.256709 10 1 0 -0.822662 1.278202 -1.317328 11 1 0 -1.301296 2.125444 0.198688 12 6 0 -1.412565 -0.000279 0.277382 13 6 0 -0.976585 -1.206428 -0.256780 14 1 0 -1.300370 -2.125971 0.198576 15 1 0 -0.822102 -1.278391 -1.317391 16 1 0 -1.803033 -0.000403 1.279905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074221 0.000000 3 H 1.075987 1.801440 0.000000 4 C 1.389329 2.127361 2.130100 0.000000 5 C 2.412515 2.705918 3.378512 1.389323 0.000000 6 H 3.378514 3.756939 4.251415 2.130093 1.075989 7 H 2.705920 2.556684 3.756962 2.127374 1.074228 8 H 2.121111 3.056388 2.437205 1.075875 2.121122 9 C 2.019936 2.391365 2.457005 2.676793 3.146486 10 H 2.391599 3.105695 2.545183 2.776945 3.447888 11 H 2.456919 2.544823 2.631964 3.479734 4.036448 12 C 2.676644 2.776538 3.479680 2.879161 2.676621 13 C 3.146469 3.447725 4.036486 2.676748 2.019925 14 H 4.036418 4.164817 5.000112 3.479630 2.456813 15 H 3.447779 4.022637 4.164919 2.776839 2.391595 16 H 3.198359 2.920092 4.042203 3.572898 3.198289 6 7 8 9 10 6 H 0.000000 7 H 1.801420 0.000000 8 H 2.437237 3.056416 0.000000 9 C 4.036583 3.447667 3.198929 0.000000 10 H 4.165141 4.022672 2.921046 1.074224 0.000000 11 H 5.000204 4.164758 4.042625 1.075987 1.801447 12 C 3.479726 2.776458 3.573362 1.389317 2.127346 13 C 2.457080 2.391353 3.198862 2.412503 2.705890 14 H 2.631894 2.544745 4.042491 3.378512 3.756936 15 H 2.545333 3.105697 2.920909 2.705852 2.556593 16 H 4.042162 2.919949 4.422666 2.121082 3.056399 11 12 13 14 15 11 H 0.000000 12 C 2.130088 0.000000 13 C 3.378499 1.389317 0.000000 14 H 4.251415 2.130109 1.075986 0.000000 15 H 3.756889 2.127326 1.074216 1.801468 0.000000 16 H 2.437211 1.075880 2.121064 2.437208 3.056374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904716 4.0347228 2.4718202 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676278315 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 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619322001 A.U. after 10 cycles Convg = 0.5544D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.19D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.60D-07 6.23D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.25D-10 6.86D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.21D-12 3.89D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50788 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12109 1.14715 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29565 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45960 1.48841 1.61257 1.62727 1.67692 Alpha virt. eigenvalues -- 1.77698 1.95875 2.00074 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373431 0.397053 0.387648 0.438449 -0.112792 0.003386 2 H 0.397053 0.474421 -0.024077 -0.049700 0.000552 -0.000042 3 H 0.387648 -0.024077 0.471743 -0.044482 0.003386 -0.000062 4 C 0.438449 -0.049700 -0.044482 5.303541 0.438446 -0.044481 5 C -0.112792 0.000552 0.003386 0.438446 5.373437 0.387648 6 H 0.003386 -0.000042 -0.000062 -0.044481 0.387648 0.471744 7 H 0.000552 0.001854 -0.000042 -0.049698 0.397052 -0.024080 8 H -0.042435 0.002276 -0.002382 0.407690 -0.042434 -0.002382 9 C 0.093273 -0.021062 -0.010553 -0.055827 -0.018446 0.000187 10 H -0.021040 0.000964 -0.000567 -0.006380 0.000462 -0.000011 11 H -0.010563 -0.000567 -0.000291 0.001084 0.000187 0.000000 12 C -0.055858 -0.006392 0.001084 -0.052675 -0.055860 0.001084 13 C -0.018448 0.000461 0.000187 -0.055836 0.093273 -0.010551 14 H 0.000187 -0.000011 0.000000 0.001084 -0.010567 -0.000291 15 H 0.000462 -0.000005 -0.000011 -0.006382 -0.021040 -0.000566 16 H 0.000219 0.000402 -0.000017 0.000011 0.000218 -0.000017 7 8 9 10 11 12 1 C 0.000552 -0.042435 0.093273 -0.021040 -0.010563 -0.055858 2 H 0.001854 0.002276 -0.021062 0.000964 -0.000567 -0.006392 3 H -0.000042 -0.002382 -0.010553 -0.000567 -0.000291 0.001084 4 C -0.049698 0.407690 -0.055827 -0.006380 0.001084 -0.052675 5 C 0.397052 -0.042434 -0.018446 0.000462 0.000187 -0.055860 6 H -0.024080 -0.002382 0.000187 -0.000011 0.000000 0.001084 7 H 0.474428 0.002276 0.000462 -0.000005 -0.000011 -0.006393 8 H 0.002276 0.468911 0.000219 0.000400 -0.000016 0.000011 9 C 0.000462 0.000219 5.373431 0.397043 0.387649 0.438453 10 H -0.000005 0.000400 0.397043 0.474404 -0.024075 -0.049698 11 H -0.000011 -0.000016 0.387649 -0.024075 0.471742 -0.044484 12 C -0.006393 0.000011 0.438453 -0.049698 -0.044484 5.303584 13 C -0.021065 0.000218 -0.112801 0.000549 0.003386 0.438451 14 H -0.000567 -0.000016 0.003386 -0.000042 -0.000062 -0.044481 15 H 0.000964 0.000401 0.000550 0.001855 -0.000042 -0.049701 16 H 0.000402 0.000004 -0.042444 0.002277 -0.002382 0.407689 13 14 15 16 1 C -0.018448 0.000187 0.000462 0.000219 2 H 0.000461 -0.000011 -0.000005 0.000402 3 H 0.000187 0.000000 -0.000011 -0.000017 4 C -0.055836 0.001084 -0.006382 0.000011 5 C 0.093273 -0.010567 -0.021040 0.000218 6 H -0.010551 -0.000291 -0.000566 -0.000017 7 H -0.021065 -0.000567 0.000964 0.000402 8 H 0.000218 -0.000016 0.000401 0.000004 9 C -0.112801 0.003386 0.000550 -0.042444 10 H 0.000549 -0.000042 0.001855 0.002277 11 H 0.003386 -0.000062 -0.000042 -0.002382 12 C 0.438451 -0.044481 -0.049701 0.407689 13 C 5.373453 0.387648 0.397044 -0.042448 14 H 0.387648 0.471732 -0.024071 -0.002382 15 H 0.397044 -0.024071 0.474397 0.002277 16 H -0.042448 -0.002382 0.002277 0.468954 Mulliken atomic charges: 1 1 C -0.433523 2 H 0.223873 3 H 0.218436 4 C -0.224842 5 C -0.433523 6 H 0.218435 7 H 0.223871 8 H 0.207259 9 C -0.433517 10 H 0.223865 11 H 0.218447 12 C -0.224814 13 C -0.433522 14 H 0.218454 15 H 0.223869 16 H 0.207236 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008785 4 C -0.017584 5 C 0.008783 9 C 0.008794 12 C -0.017578 13 C 0.008800 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980317 2 H 0.401363 3 H 0.531998 4 C -0.373098 5 C -0.980335 6 H 0.532030 7 H 0.401358 8 H 0.466977 9 C -0.980344 10 H 0.401400 11 H 0.531991 12 C -0.372861 13 C -0.980290 14 H 0.531976 15 H 0.401372 16 H 0.466780 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046955 2 H 0.000000 3 H 0.000000 4 C 0.093879 5 C -0.046947 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.046953 10 H 0.000000 11 H 0.000000 12 C 0.093919 13 C -0.046942 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3841 YY= -35.6401 ZZ= -36.8781 XY= -0.0019 XZ= -2.0270 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4166 YY= 3.3273 ZZ= 2.0893 XY= -0.0019 XZ= -2.0270 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0067 YYY= -0.0005 ZZZ= 0.0002 XYY= 0.0000 XXY= -0.0001 XXZ= -0.0043 XZZ= -0.0015 YZZ= 0.0002 YYZ= 0.0007 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6180 YYYY= -308.2537 ZZZZ= -86.4855 XXXY= -0.0137 XXXZ= -13.2178 YYYX= -0.0050 YYYZ= -0.0038 ZZZX= -2.6618 ZZZY= -0.0009 XXYY= -111.4663 XXZZ= -73.4694 YYZZ= -68.8282 XXYZ= -0.0012 YYXZ= -4.0318 ZZXY= -0.0002 N-N= 2.317676278315D+02 E-N=-1.001875556007D+03 KE= 2.312270655449D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.903 -0.001 69.178 -7.410 -0.002 45.875 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 0.000034019 -0.000036539 0.000069030 2 1 0.000054444 -0.000003553 0.000026839 3 1 -0.000024566 0.000013351 -0.000006524 4 6 -0.000167365 0.000008617 -0.000088843 5 6 0.000041002 0.000032517 0.000076252 6 1 -0.000032082 -0.000013109 -0.000011888 7 1 0.000056485 0.000008012 0.000022707 8 1 0.000077199 -0.000002428 0.000035649 9 6 -0.000036891 -0.000034344 -0.000071995 10 1 -0.000046063 -0.000004003 -0.000025078 11 1 0.000026866 0.000013406 0.000006375 12 6 0.000169554 -0.000004864 0.000103936 13 6 -0.000028067 0.000034000 -0.000065471 14 1 0.000018606 -0.000011878 0.000002269 15 1 -0.000047188 -0.000001632 -0.000029958 16 1 -0.000095952 0.000002446 -0.000043301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169554 RMS 0.000054123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953765 1.209924 0.253458 2 1 0 0.832373 1.280905 1.320074 3 1 0 1.300603 2.124829 -0.196447 4 6 0 1.412660 -0.006685 -0.277314 5 6 0 0.999759 -1.202583 0.259931 6 1 0 1.301308 -2.126587 -0.200688 7 1 0 0.811699 -1.275786 1.314464 8 1 0 1.803770 -0.002553 -1.279581 9 6 0 -0.954292 1.209565 -0.253491 10 1 0 -0.833188 1.280587 -1.320139 11 1 0 -1.301399 2.124328 0.196496 12 6 0 -1.412561 -0.007220 0.277384 13 6 0 -0.999357 -1.202946 -0.259993 14 1 0 -1.300254 -2.127087 0.200774 15 1 0 -0.811572 -1.276001 -1.314574 16 1 0 -1.803029 -0.003286 1.279908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 H 1.076922 1.797576 0.000000 4 C 1.404436 2.132198 2.135989 0.000000 5 C 2.412954 2.705482 3.372011 1.374515 0.000000 6 H 3.385164 3.760800 4.251418 2.124207 1.075586 7 H 2.706413 2.556781 3.753140 2.122623 1.073669 8 H 2.131388 3.057626 2.439695 1.075882 2.111066 9 C 1.974254 2.381883 2.434238 2.661259 3.146486 10 H 2.382100 3.121669 2.555092 2.790769 3.467340 11 H 2.434162 2.554755 2.631505 3.483078 4.045700 12 C 2.661111 2.790375 3.483017 2.879161 2.692302 13 C 3.146468 3.467184 4.045732 2.692428 2.065620 14 H 4.027284 4.173169 5.000103 3.476288 2.479570 15 H 3.428551 4.022647 4.156578 2.763021 2.401120 16 H 3.182042 2.931910 4.042403 3.572899 3.214699 6 7 8 9 10 6 H 0.000000 7 H 1.805344 0.000000 8 H 2.434747 3.055224 0.000000 9 C 4.027460 3.428436 3.182609 0.000000 10 H 4.173497 4.022664 2.932856 1.075848 0.000000 11 H 5.000212 4.156418 4.042833 1.076923 1.797582 12 C 3.476400 2.762631 3.573367 1.404423 2.132182 13 C 2.479857 2.400863 3.215280 2.412941 2.705450 14 H 2.632356 2.534830 4.042284 3.385157 3.760793 15 H 2.535449 3.089797 2.909108 2.706345 2.556685 16 H 4.041965 2.908135 4.422667 2.131354 3.057640 11 12 13 14 15 11 H 0.000000 12 C 2.135976 0.000000 13 C 3.371997 1.374509 0.000000 14 H 4.251417 2.124222 1.075584 0.000000 15 H 3.753065 2.122575 1.073658 1.805391 0.000000 16 H 2.439704 1.075888 2.111011 2.434716 3.055180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903776 4.0338893 2.4714912 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7664493157 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) = -231.620547721 A.U. after 10 cycles Convg = 0.7781D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.012647493 0.002295547 -0.001474740 2 1 0.000455119 0.000061793 -0.000228711 3 1 -0.000029656 -0.000183814 0.000160647 4 6 -0.000106762 -0.003546453 -0.000438427 5 6 0.012599494 0.001265376 0.002268537 6 1 0.000025898 0.000080259 -0.000023487 7 1 -0.000435507 0.000168816 -0.000478847 8 1 0.000126349 -0.000135097 0.000055417 9 6 0.012643354 0.002302826 0.001471388 10 1 -0.000446062 0.000061197 0.000230509 11 1 0.000031612 -0.000183893 -0.000160979 12 6 0.000110080 -0.003560120 0.000453394 13 6 -0.012587642 0.001262764 -0.002256416 14 1 -0.000038395 0.000081776 0.000013796 15 1 0.000444391 0.000159535 0.000470831 16 1 -0.000144782 -0.000130511 -0.000062912 ------------------------------------------------------------------- Cartesian Forces: Max 0.012647493 RMS 0.003798728 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 0.31432 # 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 0.930957 1.213667 0.250207 2 1 0 0.841413 1.282890 1.321741 3 1 0 1.300875 2.123631 -0.193879 4 6 0 1.412478 -0.013331 -0.277761 5 6 0 1.022626 -1.199657 0.263315 6 1 0 1.302857 -2.127588 -0.202078 7 1 0 0.801055 -1.273034 1.310896 8 1 0 1.805860 -0.005275 -1.279064 9 6 0 -0.931473 1.213313 -0.250232 10 1 0 -0.842073 1.282551 -1.321769 11 1 0 -1.301689 2.123133 0.193902 12 6 0 -1.412393 -0.013873 0.277826 13 6 0 -1.022204 -1.200031 -0.263361 14 1 0 -1.301954 -2.128082 0.202063 15 1 0 -0.800774 -1.273278 -1.310991 16 1 0 -1.805461 -0.005990 1.279255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077495 0.000000 3 H 1.078001 1.793058 0.000000 4 C 1.419908 2.136519 2.141518 0.000000 5 C 2.415101 2.704837 3.366110 1.360925 0.000000 6 H 3.392176 3.763816 4.251227 2.118449 1.075256 7 H 2.706588 2.556266 3.748533 2.117668 1.073267 8 H 2.142416 3.058384 2.442309 1.075835 2.102127 9 C 1.928493 2.370457 2.411479 2.645661 3.147167 10 H 2.370546 3.134050 2.563548 2.802190 3.485822 11 H 2.411432 2.563379 2.631295 3.486208 4.055637 12 C 2.645545 2.801963 3.486152 2.878989 2.708433 13 C 3.147147 3.485759 4.055645 2.708532 2.111568 14 H 4.019390 4.181199 5.000855 3.474268 2.503876 15 H 3.408978 4.020206 4.147754 2.748366 2.410114 16 H 3.167726 2.944309 4.044099 3.574841 3.233428 6 7 8 9 10 6 H 0.000000 7 H 1.808634 0.000000 8 H 2.432514 3.053643 0.000000 9 C 4.019473 3.408914 3.168034 0.000000 10 H 4.181325 4.020175 2.944804 1.077486 0.000000 11 H 5.000909 4.147669 4.044330 1.078002 1.793065 12 C 3.474288 2.748103 3.575071 1.419900 2.136512 13 C 2.504002 2.409956 3.233735 2.415085 2.704790 14 H 2.635976 2.526512 4.044571 3.392159 3.763771 15 H 2.526816 3.072482 2.898861 2.706553 2.556186 16 H 4.044400 2.898332 4.425679 2.142402 3.058395 11 12 13 14 15 11 H 0.000000 12 C 2.141517 0.000000 13 C 3.366099 1.360919 0.000000 14 H 4.251223 2.118446 1.075247 0.000000 15 H 3.748497 2.117668 1.073278 1.808647 0.000000 16 H 2.442323 1.075837 2.102116 2.432517 3.053652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5886114 4.0312570 2.4698740 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7501693683 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) = -231.623962795 A.U. after 11 cycles Convg = 0.3694D-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 -0.022889407 0.004005975 -0.003077947 2 1 0.000507062 0.000100963 -0.000546782 3 1 -0.000123041 -0.000389619 0.000295191 4 6 0.000068144 -0.005364229 -0.000905967 5 6 0.022661468 0.001429199 0.004361096 6 1 0.000348068 0.000145267 0.000064362 7 1 -0.000782728 0.000294830 -0.000994711 8 1 0.000165204 -0.000219425 0.000038266 9 6 0.022894891 0.004013295 0.003089828 10 1 -0.000504113 0.000100496 0.000541546 11 1 0.000123211 -0.000390601 -0.000296662 12 6 -0.000076943 -0.005366047 0.000900402 13 6 -0.022652225 0.001422675 -0.004364791 14 1 -0.000352334 0.000140830 -0.000063609 15 1 0.000784749 0.000295271 0.001001704 16 1 -0.000172003 -0.000218880 -0.000041924 ------------------------------------------------------------------- Cartesian Forces: Max 0.022894891 RMS 0.006820267 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 0.62851 # 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 0.907867 1.217428 0.246581 2 1 0 0.846545 1.284543 1.321304 3 1 0 1.299818 2.122158 -0.191507 4 6 0 1.412418 -0.018957 -0.278518 5 6 0 1.045591 -1.197788 0.267016 6 1 0 1.308586 -2.128362 -0.201924 7 1 0 0.790753 -1.270285 1.306386 8 1 0 1.808416 -0.007451 -1.278698 9 6 0 -0.908376 1.217081 -0.246601 10 1 0 -0.847186 1.284197 -1.321334 11 1 0 -1.300632 2.121660 0.191523 12 6 0 -1.412340 -0.019501 0.278577 13 6 0 -1.045165 -1.198172 -0.267059 14 1 0 -1.307708 -2.128865 0.201901 15 1 0 -0.790448 -1.270527 -1.306469 16 1 0 -1.808083 -0.008166 1.278862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078562 0.000000 3 H 1.078927 1.787639 0.000000 4 C 1.434904 2.139803 2.145839 0.000000 5 C 2.419226 2.704276 3.361089 1.349745 0.000000 6 H 3.399418 3.765850 4.250542 2.113347 1.074728 7 H 2.706588 2.555480 3.743194 2.112867 1.072609 8 H 2.153554 3.058506 2.444564 1.075782 2.094764 9 C 1.882011 2.354278 2.387116 2.629619 3.148552 10 H 2.354363 3.138832 2.566771 2.809179 3.502244 11 H 2.387076 2.566621 2.628508 3.487667 4.065612 12 C 2.629520 2.808981 3.487619 2.879168 2.725787 13 C 3.148536 3.502190 4.065617 2.725874 2.157891 14 H 4.013533 4.188702 5.002515 3.475859 2.531632 15 H 3.389123 4.014140 4.137954 2.734177 2.419129 16 H 3.153421 2.952956 4.044664 3.577313 3.253073 6 7 8 9 10 6 H 0.000000 7 H 1.810925 0.000000 8 H 2.430542 3.051729 0.000000 9 C 4.013590 3.389070 3.153675 0.000000 10 H 4.188794 4.014117 2.953371 1.078564 0.000000 11 H 5.002551 4.137886 4.044855 1.078926 1.787651 12 C 3.475861 2.733947 3.577502 1.434896 2.139800 13 C 2.531727 2.418992 3.253330 2.419209 2.704228 14 H 2.647276 2.522021 4.050037 3.399407 3.765809 15 H 2.522270 3.054048 2.889676 2.706551 2.555397 16 H 4.049887 2.889230 4.429467 2.153540 3.058519 11 12 13 14 15 11 H 0.000000 12 C 2.145840 0.000000 13 C 3.361078 1.349740 0.000000 14 H 4.250544 2.113348 1.074729 0.000000 15 H 3.743154 2.112862 1.072609 1.810934 0.000000 16 H 2.444580 1.075783 2.094762 2.430552 3.051732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848701 4.0271468 2.4668760 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7229729063 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) = -231.628955529 A.U. after 11 cycles Convg = 0.3449D-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 -0.029321375 0.004563140 -0.004651789 2 1 0.000334121 0.000128101 -0.000510988 3 1 -0.000329942 -0.000410332 0.000311819 4 6 -0.000064792 -0.005664035 -0.001315380 5 6 0.029164720 0.001282416 0.005823053 6 1 0.000908184 -0.000004085 0.000151470 7 1 -0.000846494 0.000316151 -0.001144251 8 1 0.000310574 -0.000209040 0.000060998 9 6 0.029326908 0.004572462 0.004653871 10 1 -0.000331018 0.000127650 0.000513678 11 1 0.000329255 -0.000410298 -0.000312418 12 6 0.000056587 -0.005665521 0.001308562 13 6 -0.029161778 0.001269690 -0.005815803 14 1 -0.000908840 -0.000003187 -0.000152928 15 1 0.000849564 0.000316430 0.001143547 16 1 -0.000315674 -0.000209542 -0.000063441 ------------------------------------------------------------------- Cartesian Forces: Max 0.029326908 RMS 0.008722836 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 0.94270 # 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 0.884767 1.220812 0.242619 2 1 0 0.848552 1.285816 1.319676 3 1 0 1.296501 2.120589 -0.189578 4 6 0 1.412275 -0.023431 -0.279519 5 6 0 1.068742 -1.196691 0.271082 6 1 0 1.318864 -2.129134 -0.200312 7 1 0 0.782323 -1.267870 1.301608 8 1 0 1.811879 -0.008857 -1.278164 9 6 0 -0.885273 1.220472 -0.242637 10 1 0 -0.849162 1.285468 -1.319695 11 1 0 -1.297323 2.120091 0.189589 12 6 0 -1.412203 -0.023976 0.279572 13 6 0 -1.068313 -1.197084 -0.271121 14 1 0 -1.317993 -2.129641 0.200282 15 1 0 -0.781993 -1.268108 -1.301689 16 1 0 -1.811590 -0.009577 1.278308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079624 0.000000 3 H 1.079777 1.781952 0.000000 4 C 1.448804 2.142273 2.149026 0.000000 5 C 2.424660 2.703863 3.356848 1.340789 0.000000 6 H 3.406871 3.767418 4.249795 2.109262 1.074348 7 H 2.706564 2.554608 3.737602 2.108419 1.071954 8 H 2.164349 3.058259 2.446461 1.075727 2.088867 9 C 1.835351 2.334789 2.360755 2.612926 3.150358 10 H 2.334849 3.138234 2.564851 2.812344 3.517107 11 H 2.360727 2.564740 2.621391 3.486641 4.075039 12 C 2.612840 2.812185 3.486594 2.879280 2.744160 13 C 3.150344 3.517072 4.075039 2.744239 2.204764 14 H 4.009922 4.196701 5.005199 3.481478 2.563573 15 H 3.370119 4.006589 4.127977 2.721923 2.429800 16 H 3.139562 2.959073 4.043826 3.580548 3.274150 6 7 8 9 10 6 H 0.000000 7 H 1.812572 0.000000 8 H 2.429075 3.049644 0.000000 9 C 4.009972 3.370077 3.139776 0.000000 10 H 4.196768 4.006559 2.959416 1.079622 0.000000 11 H 5.005234 4.127929 4.043990 1.079777 1.781961 12 C 3.481480 2.721722 3.580709 1.448796 2.142269 13 C 2.563658 2.429679 3.274374 2.424643 2.703812 14 H 2.667112 2.523271 4.059510 3.406858 3.767373 15 H 2.523489 3.037144 2.883477 2.706527 2.554523 16 H 4.059382 2.883094 4.434533 2.164338 3.058272 11 12 13 14 15 11 H 0.000000 12 C 2.149027 0.000000 13 C 3.356836 1.340785 0.000000 14 H 4.249795 2.109262 1.074348 0.000000 15 H 3.737562 2.108415 1.071958 1.812581 0.000000 16 H 2.446480 1.075728 2.088867 2.429084 3.049648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5803710 4.0209547 2.4627879 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6877937048 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) = -231.634823657 A.U. after 11 cycles Convg = 0.3002D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.031948828 0.004292393 -0.005644396 2 1 -0.000026009 0.000114953 -0.000539397 3 1 -0.000592091 -0.000347713 0.000249040 4 6 -0.000274941 -0.004809757 -0.001685747 5 6 0.032339814 0.000718860 0.006694955 6 1 0.001616121 -0.000114481 0.000310344 7 1 -0.000701285 0.000263175 -0.001104453 8 1 0.000455818 -0.000114983 0.000084501 9 6 0.031954220 0.004303015 0.005650144 10 1 0.000028198 0.000114761 0.000538756 11 1 0.000591920 -0.000347917 -0.000249827 12 6 0.000266627 -0.004810782 0.001679334 13 6 -0.032335948 0.000705257 -0.006691518 14 1 -0.001616500 -0.000114872 -0.000310937 15 1 0.000702779 0.000263439 0.001105859 16 1 -0.000459896 -0.000115347 -0.000086657 ------------------------------------------------------------------- Cartesian Forces: Max 0.032339814 RMS 0.009561041 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.25689 # 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 0.862014 1.223680 0.238383 2 1 0 0.847156 1.286709 1.316940 3 1 0 1.290770 2.119112 -0.188201 4 6 0 1.412002 -0.026740 -0.280738 5 6 0 1.092137 -1.196265 0.275487 6 1 0 1.334742 -2.129826 -0.196968 7 1 0 0.776209 -1.265997 1.296914 8 1 0 1.816340 -0.009264 -1.277398 9 6 0 -0.862516 1.223347 -0.238398 10 1 0 -0.847750 1.286359 -1.316957 11 1 0 -1.291594 2.118615 0.188208 12 6 0 -1.411936 -0.027286 0.280787 13 6 0 -1.091706 -1.196667 -0.275522 14 1 0 -1.333874 -2.130340 0.196936 15 1 0 -0.775869 -1.266233 -1.296991 16 1 0 -1.816084 -0.009988 1.277528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080499 0.000000 3 H 1.080557 1.776271 0.000000 4 C 1.461342 2.144008 2.151264 0.000000 5 C 2.431145 2.703664 3.353533 1.333975 0.000000 6 H 3.414528 3.768602 4.249174 2.106171 1.074060 7 H 2.706721 2.553770 3.732198 2.104514 1.071442 8 H 2.174507 3.057687 2.447970 1.075697 2.084440 9 C 1.789225 2.312156 2.332714 2.595755 3.152661 10 H 2.312208 3.132111 2.557505 2.811487 3.530221 11 H 2.332692 2.557411 2.609652 3.483086 4.083898 12 C 2.595681 2.811350 3.483043 2.879225 2.763498 13 C 3.152650 3.530195 4.083896 2.763569 2.252284 14 H 4.009126 4.205653 5.009483 3.491868 2.600807 15 H 3.352566 3.998044 4.118370 2.712175 2.442750 16 H 3.126335 2.962402 4.041531 3.584552 3.296831 6 7 8 9 10 6 H 0.000000 7 H 1.813792 0.000000 8 H 2.428178 3.047676 0.000000 9 C 4.009168 3.352527 3.126519 0.000000 10 H 4.205707 3.998010 2.962698 1.080499 0.000000 11 H 5.009516 4.118329 4.041673 1.080557 1.776279 12 C 3.491871 2.711991 3.584693 1.461334 2.144004 13 C 2.600886 2.442636 3.297030 2.431127 2.703612 14 H 2.697531 2.531697 4.073876 3.414515 3.768556 15 H 2.531901 3.022795 2.880955 2.706684 2.553682 16 H 4.073765 2.880611 4.440963 2.174497 3.057701 11 12 13 14 15 11 H 0.000000 12 C 2.151265 0.000000 13 C 3.353520 1.333972 0.000000 14 H 4.249174 2.106172 1.074061 0.000000 15 H 3.732155 2.104508 1.071443 1.813799 0.000000 16 H 2.447991 1.075699 2.084442 2.428188 3.047679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5755724 4.0119339 2.4575154 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6415409516 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) = -231.640978268 A.U. after 11 cycles Convg = 0.2396D-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 -0.031336475 0.003451270 -0.006056710 2 1 -0.000393806 0.000073466 -0.000495795 3 1 -0.000831783 -0.000249440 0.000156318 4 6 -0.000506064 -0.003500946 -0.001887207 5 6 0.032993713 0.000252345 0.007052569 6 1 0.002345208 -0.000202610 0.000480000 7 1 -0.000397688 0.000145550 -0.000991777 8 1 0.000570694 0.000032921 0.000119951 9 6 0.031341360 0.003461628 0.006059951 10 1 0.000395992 0.000073446 0.000496781 11 1 0.000831522 -0.000249208 -0.000156754 12 6 0.000498196 -0.003502041 0.001881407 13 6 -0.032991089 0.000238666 -0.007048255 14 1 -0.002345345 -0.000203081 -0.000480475 15 1 0.000399502 0.000145574 0.000991789 16 1 -0.000573936 0.000032461 -0.000121794 ------------------------------------------------------------------- Cartesian Forces: Max 0.032993713 RMS 0.009560277 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.57108 # 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 0.840106 1.225920 0.234035 2 1 0 0.842807 1.287114 1.313519 3 1 0 1.282800 2.117829 -0.187335 4 6 0 1.411593 -0.028998 -0.282109 5 6 0 1.115919 -1.196285 0.280171 6 1 0 1.357028 -2.130294 -0.191818 7 1 0 0.772964 -1.264989 1.292449 8 1 0 1.821797 -0.008439 -1.276313 9 6 0 -0.840604 1.225595 -0.234047 10 1 0 -0.843381 1.286765 -1.313531 11 1 0 -1.283626 2.117334 0.187338 12 6 0 -1.411532 -0.029545 0.282154 13 6 0 -1.115485 -1.196697 -0.280204 14 1 0 -1.356162 -2.130817 0.191785 15 1 0 -0.772609 -1.265224 -1.292525 16 1 0 -1.821572 -0.009167 1.276431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081221 0.000000 3 H 1.081218 1.770945 0.000000 4 C 1.472352 2.145157 2.152774 0.000000 5 C 2.438294 2.703640 3.351084 1.328962 0.000000 6 H 3.422387 3.769502 4.248774 2.103943 1.073909 7 H 2.707282 2.553145 3.727352 2.101132 1.071002 8 H 2.183692 3.056814 2.448960 1.075701 2.081319 9 C 1.744674 2.287491 2.303716 2.578508 3.155615 10 H 2.287529 3.121637 2.545511 2.807128 3.541790 11 H 2.303701 2.545441 2.593631 3.477259 4.092250 12 C 2.578445 2.807017 3.477220 2.878962 2.783755 13 C 3.155606 3.541776 4.092246 2.783819 2.300692 14 H 4.011616 4.216160 5.015860 3.507519 2.644304 15 H 3.337219 3.989419 4.109890 2.705537 2.458589 16 H 3.113929 2.963213 4.037802 3.589261 3.321239 6 7 8 9 10 6 H 0.000000 7 H 1.814645 0.000000 8 H 2.427841 3.045901 0.000000 9 C 4.011653 3.337184 3.114088 0.000000 10 H 4.216199 3.989380 2.963463 1.081219 0.000000 11 H 5.015891 4.109859 4.037926 1.081218 1.770951 12 C 3.507523 2.705372 3.589385 1.472344 2.145152 13 C 2.644378 2.458484 3.321418 2.438275 2.703588 14 H 2.740173 2.548391 4.093804 3.422373 3.769455 15 H 2.548579 3.011791 2.882832 2.707245 2.553057 16 H 4.093706 2.882526 4.448668 2.183684 3.056828 11 12 13 14 15 11 H 0.000000 12 C 2.152775 0.000000 13 C 3.351070 1.328959 0.000000 14 H 4.248773 2.103943 1.073909 0.000000 15 H 3.727309 2.101127 1.071005 1.814652 0.000000 16 H 2.448983 1.075702 2.081321 2.427852 3.045904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5711641 3.9988680 2.4508666 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5792987712 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) = -231.646987527 A.U. after 11 cycles Convg = 0.1855D-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 -0.028215776 0.002305506 -0.005818091 2 1 -0.000652292 0.000017960 -0.000403652 3 1 -0.000951335 -0.000132549 0.000066652 4 6 -0.000653884 -0.002195829 -0.001901871 5 6 0.032036032 0.000041803 0.006898765 6 1 0.002969573 -0.000217394 0.000631844 7 1 -0.000053366 -0.000006929 -0.000792880 8 1 0.000641490 0.000190402 0.000165144 9 6 0.028220668 0.002314846 0.005822405 10 1 0.000653853 0.000018075 0.000403443 11 1 0.000951284 -0.000132324 -0.000067096 12 6 0.000646296 -0.002196500 0.001896729 13 6 -0.032033102 0.000028150 -0.006896540 14 1 -0.002969650 -0.000218218 -0.000632082 15 1 0.000054366 -0.000007017 0.000794024 16 1 -0.000644156 0.000190018 -0.000166794 ------------------------------------------------------------------- Cartesian Forces: Max 0.032036032 RMS 0.008967574 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88525 # 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 0.819728 1.227444 0.229823 2 1 0 0.836258 1.286929 1.309838 3 1 0 1.273348 2.116765 -0.186809 4 6 0 1.411108 -0.030360 -0.283562 5 6 0 1.140363 -1.196515 0.285073 6 1 0 1.386346 -2.130265 -0.184884 7 1 0 0.772873 -1.265112 1.288386 8 1 0 1.828248 -0.006241 -1.274829 9 6 0 -0.820222 1.227125 -0.229832 10 1 0 -0.836818 1.286581 -1.309848 11 1 0 -1.274175 2.116274 0.186808 12 6 0 -1.411052 -0.030908 0.283603 13 6 0 -1.139928 -1.196937 -0.285104 14 1 0 -1.385482 -2.130801 0.184851 15 1 0 -0.772510 -1.265349 -1.288458 16 1 0 -1.828048 -0.006974 1.274936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081778 0.000000 3 H 1.081780 1.766247 0.000000 4 C 1.481677 2.145840 2.153715 0.000000 5 C 2.445697 2.703723 3.349356 1.325355 0.000000 6 H 3.430342 3.770147 4.248534 2.102368 1.073898 7 H 2.708429 2.552918 3.723409 2.098328 1.070697 8 H 2.191591 3.055624 2.449256 1.075731 2.079238 9 C 1.703150 2.262320 2.275159 2.561834 3.159598 10 H 2.262350 3.108366 2.530459 2.800138 3.552293 11 H 2.275148 2.530402 2.574775 3.469875 4.100515 12 C 2.561781 2.800046 3.469841 2.878588 2.805061 13 C 3.159591 3.552287 4.100510 2.805118 2.350496 14 H 4.017808 4.228783 5.024871 3.528765 2.694964 15 H 3.324818 3.981633 4.103396 2.702443 2.477867 16 H 3.102703 2.962082 4.033067 3.594663 3.347582 6 7 8 9 10 6 H 0.000000 7 H 1.815314 0.000000 8 H 2.427908 3.044445 0.000000 9 C 4.017840 3.324784 3.102839 0.000000 10 H 4.228811 3.981591 2.962296 1.081778 0.000000 11 H 5.024900 4.103370 4.033173 1.081779 1.766253 12 C 3.528770 2.702291 3.594773 1.481669 2.145835 13 C 2.695033 2.477766 3.347743 2.445678 2.703671 14 H 2.796379 2.574044 4.119768 3.430328 3.770101 15 H 2.574221 3.004719 2.889547 2.708393 2.552830 16 H 4.119681 2.889270 4.457556 2.191584 3.055639 11 12 13 14 15 11 H 0.000000 12 C 2.153716 0.000000 13 C 3.349341 1.325352 0.000000 14 H 4.248533 2.102369 1.073898 0.000000 15 H 3.723365 2.098322 1.070699 1.815319 0.000000 16 H 2.449281 1.075732 2.079242 2.427919 3.044447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5678391 3.9798965 2.4424168 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4875334043 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) = -231.652562388 A.U. after 11 cycles Convg = 0.1617D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023350047 0.001121029 -0.005006660 2 1 -0.000740707 -0.000044675 -0.000261122 3 1 -0.000920531 -0.000037020 0.000013774 4 6 -0.000598212 -0.001137277 -0.001748952 5 6 0.030111197 0.000074763 0.006380120 6 1 0.003401368 -0.000137891 0.000747307 7 1 0.000285068 -0.000160899 -0.000588017 8 1 0.000669180 0.000325381 0.000211488 9 6 0.023354495 0.001128694 0.005009309 10 1 0.000742146 -0.000044473 0.000261868 11 1 0.000920443 -0.000036648 -0.000014004 12 6 0.000591472 -0.001137963 0.001744396 13 6 -0.030109477 0.000061889 -0.006377100 14 1 -0.003401394 -0.000138726 -0.000747545 15 1 -0.000283640 -0.000161191 0.000588001 16 1 -0.000671360 0.000325007 -0.000212863 ------------------------------------------------------------------- Cartesian Forces: Max 0.030111197 RMS 0.008006157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19936 # 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 0.801713 1.228195 0.226077 2 1 0 0.828678 1.285994 1.306425 3 1 0 1.263526 2.115859 -0.186304 4 6 0 1.410726 -0.030993 -0.285017 5 6 0 1.165785 -1.196731 0.290126 6 1 0 1.422910 -2.129350 -0.176364 7 1 0 0.776321 -1.266580 1.284813 8 1 0 1.835654 -0.002624 -1.272906 9 6 0 -0.802205 1.227883 -0.226084 10 1 0 -0.829222 1.285648 -1.306431 11 1 0 -1.264353 2.115370 0.186301 12 6 0 -1.410675 -0.031542 0.285053 13 6 0 -1.165348 -1.197163 -0.290155 14 1 0 -1.422050 -2.129901 0.176332 15 1 0 -0.775945 -1.266819 -1.284882 16 1 0 -1.835478 -0.003361 1.273003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082229 0.000000 3 H 1.082255 1.762388 0.000000 4 C 1.489184 2.146141 2.154156 0.000000 5 C 2.452941 2.703780 3.348103 1.322774 0.000000 6 H 3.438162 3.770457 4.248212 2.101203 1.074013 7 H 2.710252 2.553202 3.720544 2.096070 1.070496 8 H 2.197930 3.054093 2.448673 1.075776 2.077905 9 C 1.666434 2.238691 2.248850 2.546626 3.165156 10 H 2.238713 3.094455 2.514663 2.791810 3.562480 11 H 2.248842 2.514622 2.555192 3.461945 4.109303 12 C 2.546582 2.791738 3.461916 2.878417 2.827692 13 C 3.165152 3.562482 4.109298 2.827744 2.402272 14 H 4.027953 4.243963 5.036894 3.555682 2.753297 15 H 3.316187 3.975744 4.099857 2.703429 2.501176 16 H 3.093147 2.959946 4.027964 3.600837 3.376057 6 7 8 9 10 6 H 0.000000 7 H 1.815898 0.000000 8 H 2.428112 3.043303 0.000000 9 C 4.027980 3.316157 3.093264 0.000000 10 H 4.243980 3.975699 2.960124 1.082228 0.000000 11 H 5.036920 4.099837 4.028055 1.082255 1.762392 12 C 3.555687 2.703293 3.600934 1.489177 2.146136 13 C 2.753362 2.501084 3.376201 2.452922 2.703729 14 H 2.866739 2.609001 4.151895 3.438148 3.770412 15 H 2.609164 3.002143 2.901514 2.710218 2.553114 16 H 4.151817 2.901268 4.467534 2.197925 3.054108 11 12 13 14 15 11 H 0.000000 12 C 2.154157 0.000000 13 C 3.348088 1.322771 0.000000 14 H 4.248211 2.101205 1.074014 0.000000 15 H 3.720500 2.096065 1.070499 1.815904 0.000000 16 H 2.448699 1.075777 2.077908 2.428123 3.043306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5662377 3.9527516 2.4315629 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3441351749 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) = -231.657538438 A.U. after 11 cycles Convg = 0.1700D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017588134 0.000086750 -0.003782489 2 1 -0.000681475 -0.000108861 -0.000118449 3 1 -0.000756496 0.000017416 0.000007556 4 6 -0.000247242 -0.000381439 -0.001483706 5 6 0.027675350 0.000230819 0.005598468 6 1 0.003594844 0.000032775 0.000819460 7 1 0.000571270 -0.000290233 -0.000385271 8 1 0.000657424 0.000416830 0.000248118 9 6 0.017592455 0.000092479 0.003785602 10 1 0.000682390 -0.000108658 0.000118415 11 1 0.000756512 0.000017693 -0.000007742 12 6 0.000241243 -0.000381853 0.001479909 13 6 -0.027673236 0.000218488 -0.005597351 14 1 -0.003594971 0.000031830 -0.000819613 15 1 -0.000570685 -0.000290596 0.000386438 16 1 -0.000659248 0.000416561 -0.000249345 ------------------------------------------------------------------- Cartesian Forces: Max 0.027675350 RMS 0.006889872 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.51337 # 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 0.786995 1.228152 0.223151 2 1 0 0.821210 1.284135 1.303714 3 1 0 1.254640 2.114999 -0.185427 4 6 0 1.410771 -0.031044 -0.286387 5 6 0 1.192373 -1.196763 0.295229 6 1 0 1.466318 -2.127131 -0.166611 7 1 0 0.783551 -1.269462 1.281829 8 1 0 1.843941 0.002326 -1.270579 9 6 0 -0.787483 1.227845 -0.223155 10 1 0 -0.821744 1.283792 -1.303719 11 1 0 -1.255466 2.114513 0.185422 12 6 0 -1.410725 -0.031593 0.286420 13 6 0 -1.191934 -1.197206 -0.295256 14 1 0 -1.465460 -2.127700 0.166581 15 1 0 -0.783169 -1.269706 -1.281895 16 1 0 -1.843787 0.001584 1.270667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082553 0.000000 3 H 1.082647 1.759471 0.000000 4 C 1.494758 2.146090 2.154082 0.000000 5 C 2.459622 2.703638 3.347040 1.320938 0.000000 6 H 3.445478 3.770246 4.247450 2.100241 1.074210 7 H 2.712727 2.553968 3.718782 2.094370 1.070420 8 H 2.202502 3.052212 2.447083 1.075817 2.077044 9 C 1.636512 2.218646 2.226821 2.533993 3.172897 10 H 2.218664 3.081883 2.500570 2.783501 3.573018 11 H 2.226816 2.500538 2.537353 3.454684 4.119287 12 C 2.533957 2.783444 3.454659 2.879053 2.851985 13 C 3.172896 3.573025 4.119283 2.852032 2.456337 14 H 4.042091 4.261754 5.052064 3.588015 2.819090 15 H 3.312080 3.972595 4.100138 2.709002 2.528914 16 H 3.085899 2.957741 4.023305 3.607995 3.406726 6 7 8 9 10 6 H 0.000000 7 H 1.816520 0.000000 8 H 2.428154 3.042475 0.000000 9 C 4.042113 3.312048 3.085998 0.000000 10 H 4.261765 3.972548 2.957893 1.082554 0.000000 11 H 5.052087 4.100120 4.023381 1.082647 1.759475 12 C 3.588021 2.708875 3.608081 1.494751 2.146085 13 C 2.819151 2.528825 3.406856 2.459604 2.703589 14 H 2.950651 2.652999 4.189818 3.445465 3.770203 15 H 2.653155 3.004545 2.918887 2.712694 2.553882 16 H 4.189748 2.918662 4.478534 2.202498 3.052228 11 12 13 14 15 11 H 0.000000 12 C 2.154084 0.000000 13 C 3.347025 1.320936 0.000000 14 H 4.247449 2.100243 1.074210 0.000000 15 H 3.718739 2.094364 1.070421 1.816523 0.000000 16 H 2.447110 1.075818 2.077047 2.428166 3.042476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668730 3.9152987 2.4176532 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1212223936 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) = -231.661870491 A.U. after 11 cycles Convg = 0.1845D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011999251 -0.000680148 -0.002461619 2 1 -0.000527363 -0.000166797 0.000021502 3 1 -0.000520290 0.000032928 0.000040397 4 6 0.000417486 0.000071608 -0.001149581 5 6 0.025007292 0.000407927 0.004686084 6 1 0.003540993 0.000257403 0.000843761 7 1 0.000802324 -0.000376927 -0.000220273 8 1 0.000618221 0.000458514 0.000262441 9 6 0.012002806 -0.000676209 0.002463133 10 1 0.000528296 -0.000166588 -0.000020696 11 1 0.000520261 0.000033188 -0.000040412 12 6 -0.000422250 0.000070836 0.001146253 13 6 -0.025006753 0.000396966 -0.004683394 14 1 -0.003541220 0.000256521 -0.000843942 15 1 -0.000800870 -0.000377460 0.000219733 16 1 -0.000619682 0.000458238 -0.000263388 ------------------------------------------------------------------- Cartesian Forces: Max 0.025007292 RMS 0.005827022 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 = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 2.82724 # 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 0.776044 1.227365 0.221276 2 1 0 0.814878 1.281228 1.302072 3 1 0 1.247798 2.114076 -0.183790 4 6 0 1.411685 -0.030681 -0.287569 5 6 0 1.219953 -1.196482 0.300210 6 1 0 1.514804 -2.123331 -0.156314 7 1 0 0.794772 -1.273680 1.279475 8 1 0 1.852887 0.008359 -1.268000 9 6 0 -0.776528 1.227062 -0.221278 10 1 0 -0.815399 1.280889 -1.302073 11 1 0 -1.248623 2.113593 0.183784 12 6 0 -1.411644 -0.031231 0.287598 13 6 0 -1.219513 -1.196937 -0.300235 14 1 0 -1.513951 -2.123919 0.156285 15 1 0 -0.794374 -1.273930 -1.279539 16 1 0 -1.852753 0.007613 1.268079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082834 0.000000 3 H 1.082999 1.757510 0.000000 4 C 1.498547 2.145750 2.153512 0.000000 5 C 2.465425 2.703121 3.345867 1.319597 0.000000 6 H 3.451885 3.769325 4.245900 2.099297 1.074430 7 H 2.715762 2.555087 3.717965 2.093144 1.070373 8 H 2.205337 3.050070 2.444522 1.075838 2.076422 9 C 1.614414 2.203656 2.210451 2.524794 3.182994 10 H 2.203666 3.072356 2.490288 2.776569 3.584318 11 H 2.210447 2.490267 2.523336 3.449249 4.130862 12 C 2.524765 2.776528 3.449229 2.881320 2.878068 13 C 3.182996 3.584332 4.130858 2.878110 2.512276 14 H 4.059483 4.281507 5.069863 3.624637 2.890516 15 H 3.312874 3.972812 4.104840 2.719626 2.561077 16 H 3.081260 2.956266 4.019767 3.616360 3.439206 6 7 8 9 10 6 H 0.000000 7 H 1.817097 0.000000 8 H 2.427807 3.041851 0.000000 9 C 4.059502 3.312846 3.081345 0.000000 10 H 4.281510 3.972765 2.956390 1.082833 0.000000 11 H 5.069883 4.104828 4.019832 1.082999 1.757513 12 C 3.624643 2.719516 3.616437 1.498542 2.145745 13 C 2.890572 2.560999 3.439324 2.465408 2.703074 14 H 3.044843 2.704563 4.232114 3.451872 3.769284 15 H 2.704703 3.012297 2.941494 2.715731 2.555005 16 H 4.232051 2.941297 4.490374 2.205334 3.050085 11 12 13 14 15 11 H 0.000000 12 C 2.153514 0.000000 13 C 3.345852 1.319595 0.000000 14 H 4.245900 2.099299 1.074430 0.000000 15 H 3.717925 2.093141 1.070377 1.817103 0.000000 16 H 2.444549 1.075838 2.076425 2.427819 3.041853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700610 3.8670288 2.4004741 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8018594747 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) = -231.665612507 A.U. after 11 cycles Convg = 0.1813D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007506709 -0.001137203 -0.001314964 2 1 -0.000374039 -0.000210900 0.000093684 3 1 -0.000314838 0.000007381 0.000099044 4 6 0.001269193 0.000335829 -0.000813820 5 6 0.022351411 0.000481081 0.003711388 6 1 0.003288429 0.000482473 0.000820276 7 1 0.000937796 -0.000405221 -0.000042995 8 1 0.000566577 0.000451414 0.000245001 9 6 0.007510047 -0.001134712 0.001317171 10 1 0.000374462 -0.000210709 -0.000093825 11 1 0.000314884 0.000007493 -0.000099065 12 6 -0.001273075 0.000335263 0.000811276 13 6 -0.022349402 0.000470679 -0.003711804 14 1 -0.003288846 0.000481568 -0.000820396 15 1 -0.000937961 -0.000405745 0.000044769 16 1 -0.000567928 0.000451310 -0.000245742 ------------------------------------------------------------------- Cartesian Forces: Max 0.022351411 RMS 0.004953889 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 = 0.31382 NET REACTION COORDINATE UP TO THIS POINT = 3.14106 # 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 0.768510 1.225940 0.220416 2 1 0 0.809779 1.277296 1.301443 3 1 0 1.243082 2.113045 -0.181213 4 6 0 1.413847 -0.030022 -0.288493 5 6 0 1.248101 -1.195875 0.304886 6 1 0 1.565933 -2.117972 -0.146144 7 1 0 0.809541 -1.278842 1.277823 8 1 0 1.862262 0.015101 -1.265379 9 6 0 -0.768991 1.225639 -0.220416 10 1 0 -0.810295 1.276960 -1.301444 11 1 0 -1.243905 2.112563 0.181208 12 6 0 -1.413810 -0.030573 0.288518 13 6 0 -1.247660 -1.196342 -0.304910 14 1 0 -1.565084 -2.118580 0.146118 15 1 0 -0.809145 -1.279102 -1.277882 16 1 0 -1.862145 0.014353 1.265451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083032 0.000000 3 H 1.083273 1.756274 0.000000 4 C 1.500963 2.145198 2.152535 0.000000 5 C 2.470290 2.702189 3.344438 1.318629 0.000000 6 H 3.457166 3.767641 4.243462 2.098315 1.074573 7 H 2.719141 2.556247 3.717747 2.092387 1.070432 8 H 2.206810 3.047856 2.441345 1.075834 2.075907 9 C 1.599451 2.193454 2.199424 2.519147 3.195048 10 H 2.193465 3.065886 2.484012 2.771476 3.596137 11 H 2.199421 2.483992 2.513256 3.446003 4.143809 12 C 2.519124 2.771441 3.445987 2.885930 2.905851 13 C 3.195052 3.596152 4.143807 2.905889 2.569178 14 H 4.078847 4.301944 5.089164 3.664013 2.964895 15 H 3.318002 3.976054 4.113513 2.735103 2.596988 16 H 3.079024 2.955588 4.017435 3.626132 3.472890 6 7 8 9 10 6 H 0.000000 7 H 1.817676 0.000000 8 H 2.427035 3.041445 0.000000 9 C 4.078863 3.317968 3.079097 0.000000 10 H 4.301945 3.976004 2.955697 1.083033 0.000000 11 H 5.089182 4.113495 4.017491 1.083273 1.756277 12 C 3.664019 2.734994 3.626201 1.500958 2.145193 13 C 2.964947 2.596907 3.472997 2.470274 2.702145 14 H 3.144628 2.761296 4.276870 3.457154 3.767603 15 H 2.761436 3.025190 2.968423 2.719113 2.556171 16 H 4.276812 2.968234 4.502922 2.206808 3.047871 11 12 13 14 15 11 H 0.000000 12 C 2.152537 0.000000 13 C 3.344425 1.318628 0.000000 14 H 4.243461 2.098317 1.074573 0.000000 15 H 3.717708 2.092381 1.070430 1.817675 0.000000 16 H 2.441371 1.075834 2.075911 2.427046 3.041443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5757783 3.8096725 2.3804460 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3921379939 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) = -231.668863441 A.U. after 10 cycles Convg = 0.9531D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004529252 -0.001377425 -0.000504254 2 1 -0.000250231 -0.000234506 0.000137470 3 1 -0.000172920 -0.000014795 0.000157240 4 6 0.002096366 0.000467182 -0.000499761 5 6 0.019825476 0.000497774 0.002834511 6 1 0.002925491 0.000631348 0.000745666 7 1 0.001016148 -0.000380086 0.000081210 8 1 0.000519824 0.000415261 0.000201107 9 6 0.004531445 -0.001375756 0.000504464 10 1 0.000250970 -0.000234305 -0.000136422 11 1 0.000172920 -0.000014677 -0.000157111 12 6 -0.002098830 0.000465682 0.000497049 13 6 -0.019826735 0.000489569 -0.002830321 14 1 -0.002926022 0.000630488 -0.000745779 15 1 -0.001013802 -0.000380728 -0.000083565 16 1 -0.000520849 0.000414973 -0.000201501 ------------------------------------------------------------------- Cartesian Forces: Max 0.019826735 RMS 0.004282965 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.45498 # 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 0.763328 1.223996 0.220379 2 1 0 0.805703 1.272441 1.301713 3 1 0 1.239972 2.111947 -0.177588 4 6 0 1.417429 -0.029166 -0.289127 5 6 0 1.276451 -1.194966 0.309119 6 1 0 1.617514 -2.111317 -0.136687 7 1 0 0.827526 -1.284485 1.276781 8 1 0 1.871932 0.022284 -1.262879 9 6 0 -0.763806 1.223697 -0.220377 10 1 0 -0.806206 1.272110 -1.301710 11 1 0 -1.240794 2.111466 0.177585 12 6 0 -1.417396 -0.029719 0.289149 13 6 0 -1.276010 -1.195445 -0.309141 14 1 0 -1.616674 -2.111947 0.136661 15 1 0 -0.827101 -1.284753 -1.276839 16 1 0 -1.871832 0.021531 1.262943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083248 0.000000 3 H 1.083524 1.755475 0.000000 4 C 1.502618 2.144566 2.151348 0.000000 5 C 2.474379 2.700916 3.342737 1.317901 0.000000 6 H 3.461423 3.765349 4.240304 2.097290 1.074601 7 H 2.722606 2.557140 3.717668 2.091860 1.070474 8 H 2.207525 3.045795 2.438016 1.075831 2.075446 9 C 1.589467 2.186891 2.192246 2.516383 3.208263 10 H 2.186895 3.062036 2.481092 2.768248 3.608143 11 H 2.192245 2.481083 2.506062 3.444746 4.157681 12 C 2.516364 2.768225 3.444732 2.893205 2.935133 13 C 3.208269 3.608163 4.157681 2.935169 2.626271 14 H 4.098772 4.321959 5.108860 3.704733 3.039862 15 H 3.326402 3.981735 4.125374 2.754993 2.635954 16 H 3.078462 2.955583 4.016004 3.637407 3.507324 6 7 8 9 10 6 H 0.000000 7 H 1.818137 0.000000 8 H 2.425962 3.041102 0.000000 9 C 4.098782 3.326379 3.078525 0.000000 10 H 4.321953 3.981692 2.955671 1.083247 0.000000 11 H 5.108873 4.125368 4.016052 1.083524 1.755477 12 C 3.704735 2.754910 3.637467 1.502614 2.144562 13 C 3.039908 2.635894 3.507423 2.474365 2.700877 14 H 3.245718 2.821113 4.322502 3.461413 3.765316 15 H 2.821222 3.042821 2.998886 2.722580 2.557069 16 H 4.322446 2.998733 4.516142 2.207524 3.045809 11 12 13 14 15 11 H 0.000000 12 C 2.151350 0.000000 13 C 3.342724 1.317899 0.000000 14 H 4.240303 2.097292 1.074601 0.000000 15 H 3.717633 2.091859 1.070483 1.818146 0.000000 16 H 2.438040 1.075831 2.075447 2.425972 3.041106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5838353 3.7461225 2.3583665 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9158480330 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) = -231.671712871 A.U. after 10 cycles Convg = 0.8820D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002692951 -0.001493622 0.000050492 2 1 -0.000199384 -0.000243840 0.000113834 3 1 -0.000117899 -0.000039243 0.000205703 4 6 0.002706462 0.000583123 -0.000258433 5 6 0.017546779 0.000478419 0.002059848 6 1 0.002540779 0.000679072 0.000632338 7 1 0.000997352 -0.000326908 0.000220538 8 1 0.000473135 0.000367991 0.000151315 9 6 0.002695727 -0.001493043 -0.000048368 10 1 0.000199398 -0.000243687 -0.000114477 11 1 0.000117958 -0.000039243 -0.000205672 12 6 -0.002708804 0.000582719 0.000257206 13 6 -0.017542710 0.000469295 -0.002064608 14 1 -0.002541511 0.000678118 -0.000632439 15 1 -0.000999956 -0.000327293 -0.000215593 16 1 -0.000474376 0.000368144 -0.000151685 ------------------------------------------------------------------- Cartesian Forces: Max 0.017546779 RMS 0.003755815 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 3.76906 # 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 0.759794 1.221580 0.221010 2 1 0 0.801795 1.266777 1.302548 3 1 0 1.237493 2.110873 -0.172989 4 6 0 1.422358 -0.028095 -0.289502 5 6 0 1.304829 -1.193833 0.312874 6 1 0 1.668497 -2.103748 -0.128094 7 1 0 0.847718 -1.290148 1.276349 8 1 0 1.881851 0.029762 -1.260565 9 6 0 -0.760268 1.221282 -0.221006 10 1 0 -0.802298 1.266448 -1.302546 11 1 0 -1.238311 2.110392 0.172987 12 6 0 -1.422327 -0.028650 0.289522 13 6 0 -1.304386 -1.194325 -0.312897 14 1 0 -1.667662 -2.104396 0.128074 15 1 0 -0.847324 -1.290431 -1.276401 16 1 0 -1.881763 0.029008 1.260624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083296 0.000000 3 H 1.083639 1.754862 0.000000 4 C 1.503762 2.143925 2.150101 0.000000 5 C 2.477846 2.699463 3.340910 1.317427 0.000000 6 H 3.464884 3.762758 4.236840 2.096419 1.074548 7 H 2.725848 2.557472 3.717452 2.091621 1.070752 8 H 2.207828 3.044055 2.434962 1.075846 2.075054 9 C 1.583024 2.182505 2.187401 2.515847 3.222178 10 H 2.182514 3.059351 2.479859 2.766079 3.619744 11 H 2.187400 2.479844 2.499861 3.444733 4.171934 12 C 2.515834 2.766056 3.444723 2.903015 2.965733 13 C 3.222187 3.619763 4.171936 2.965766 2.683205 14 H 4.118652 4.340785 5.128260 3.746147 3.114318 15 H 3.336954 3.988719 4.139184 2.778294 2.677104 16 H 3.079099 2.955557 4.014868 3.650119 3.542307 6 7 8 9 10 6 H 0.000000 7 H 1.818814 0.000000 8 H 2.424845 3.040974 0.000000 9 C 4.118659 3.336910 3.079154 0.000000 10 H 4.340782 3.988664 2.955640 1.083299 0.000000 11 H 5.128271 4.139154 4.014910 1.083639 1.754864 12 C 3.746148 2.778184 3.650174 1.503759 2.143921 13 C 3.114360 2.677020 3.542396 2.477834 2.699426 14 H 3.345979 2.882476 4.368293 3.464874 3.762728 15 H 2.882611 3.064261 3.031757 2.725828 2.557409 16 H 4.368242 3.031582 4.530031 2.207826 3.044067 11 12 13 14 15 11 H 0.000000 12 C 2.150103 0.000000 13 C 3.340898 1.317428 0.000000 14 H 4.236838 2.096420 1.074548 0.000000 15 H 3.717417 2.091611 1.070738 1.818802 0.000000 16 H 2.434983 1.075846 2.075061 2.424855 3.040966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5939773 3.6787496 2.3348969 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3942370196 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) = -231.674222480 A.U. after 10 cycles Convg = 0.8168D-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 -0.001832741 -0.001592610 0.000332020 2 1 -0.000142296 -0.000242979 0.000166700 3 1 -0.000053732 -0.000011845 0.000229260 4 6 0.003092022 0.000599819 -0.000051107 5 6 0.015431724 0.000532144 0.001535620 6 1 0.002163293 0.000658080 0.000506659 7 1 0.001014573 -0.000269654 0.000203554 8 1 0.000426858 0.000330985 0.000112367 9 6 0.001833415 -0.001591175 -0.000333236 10 1 0.000143188 -0.000242806 -0.000165068 11 1 0.000053746 -0.000011804 -0.000229101 12 6 -0.003092576 0.000596515 0.000047882 13 6 -0.015438687 0.000528145 -0.001523522 14 1 -0.002163784 0.000657562 -0.000506710 15 1 -0.001007758 -0.000270704 -0.000212922 16 1 -0.000427244 0.000330327 -0.000112396 ------------------------------------------------------------------- Cartesian Forces: Max 0.015438687 RMS 0.003315178 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 4.08325 # 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 0.756801 1.218756 0.222174 2 1 0 0.798207 1.260257 1.304137 3 1 0 1.235686 2.109840 -0.167147 4 6 0 1.428469 -0.026900 -0.289630 5 6 0 1.333128 -1.192439 0.316094 6 1 0 1.717755 -2.095473 -0.120894 7 1 0 0.870543 -1.295819 1.276199 8 1 0 1.891786 0.037618 -1.258490 9 6 0 -0.757274 1.218460 -0.222169 10 1 0 -0.798695 1.259937 -1.304130 11 1 0 -1.236506 2.109359 0.167149 12 6 0 -1.428442 -0.027458 0.289645 13 6 0 -1.332688 -1.192941 -0.316110 14 1 0 -1.716937 -2.096142 0.120866 15 1 0 -0.870058 -1.296110 -1.276252 16 1 0 -1.891718 0.036855 1.258537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083550 0.000000 3 H 1.083943 1.754382 0.000000 4 C 1.504905 2.143384 2.148913 0.000000 5 C 2.480894 2.697793 3.338872 1.316994 0.000000 6 H 3.467743 3.759947 4.233107 2.095508 1.074415 7 H 2.728917 2.557251 3.716866 2.091234 1.070736 8 H 2.208086 3.042666 2.432201 1.075878 2.074718 9 C 1.577930 2.179651 2.183913 2.516534 3.236038 10 H 2.179649 3.058293 2.480680 2.765035 3.630970 11 H 2.183913 2.480680 2.494692 3.445917 4.186535 12 C 2.516523 2.765026 3.445908 2.915047 2.997356 13 C 3.236047 3.630991 4.186538 2.997390 2.739755 14 H 4.137413 4.357923 5.146962 3.787327 3.187112 15 H 3.349104 3.997065 4.155090 2.804914 2.720357 16 H 3.079868 2.955417 4.013788 3.663950 3.577568 6 7 8 9 10 6 H 0.000000 7 H 1.819089 0.000000 8 H 2.423735 3.040664 0.000000 9 C 4.137412 3.349104 3.079913 0.000000 10 H 4.357905 3.997042 2.955475 1.083547 0.000000 11 H 5.146964 4.155104 4.013822 1.083943 1.754383 12 C 3.787318 2.804881 3.663996 1.504903 2.143381 13 C 3.187142 2.720343 3.577651 2.480884 2.697766 14 H 3.443189 2.944549 4.413438 3.467739 3.759926 15 H 2.944590 3.089450 3.067072 2.728896 2.557194 16 H 4.413383 3.066988 4.544263 2.208087 3.042678 11 12 13 14 15 11 H 0.000000 12 C 2.148915 0.000000 13 C 3.338859 1.316989 0.000000 14 H 4.233107 2.095511 1.074414 0.000000 15 H 3.716841 2.091244 1.070767 1.819119 0.000000 16 H 2.432222 1.075878 2.074712 2.423741 3.040681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6061693 3.6098293 2.3107842 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8540033371 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) = -231.676435959 A.U. after 10 cycles Convg = 0.7667D-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 -0.001005520 -0.001595109 0.000625693 2 1 -0.000197565 -0.000244929 0.000070775 3 1 -0.000122364 -0.000074188 0.000267993 4 6 0.003151631 0.000774197 0.000049281 5 6 0.013657872 0.000504863 0.000977808 6 1 0.001862563 0.000572851 0.000375266 7 1 0.000859312 -0.000219957 0.000373336 8 1 0.000363919 0.000286567 0.000080451 9 6 0.001008445 -0.001595656 -0.000622325 10 1 0.000196966 -0.000244845 -0.000072621 11 1 0.000122458 -0.000074228 -0.000267963 12 6 -0.003154267 0.000776829 -0.000047113 13 6 -0.013642579 0.000492790 -0.001000587 14 1 -0.001862947 0.000572463 -0.000375552 15 1 -0.000872193 -0.000219386 -0.000353635 16 1 -0.000365731 0.000287737 -0.000080806 ------------------------------------------------------------------- Cartesian Forces: Max 0.013657872 RMS 0.002939224 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.39749 # 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 0.755102 1.215436 0.223962 2 1 0 0.793433 1.252994 1.305907 3 1 0 1.232950 2.108922 -0.160543 4 6 0 1.435427 -0.025347 -0.289573 5 6 0 1.361347 -1.190933 0.318922 6 1 0 1.766085 -2.086864 -0.114391 7 1 0 0.893705 -1.301055 1.276682 8 1 0 1.901575 0.045681 -1.256643 9 6 0 -0.755570 1.215139 -0.223956 10 1 0 -0.793929 1.252670 -1.305905 11 1 0 -1.233764 2.108442 0.160543 12 6 0 -1.435398 -0.025907 0.289594 13 6 0 -1.360900 -1.191451 -0.318949 14 1 0 -1.765251 -2.087545 0.114385 15 1 0 -0.893391 -1.301367 -1.276723 16 1 0 -1.901508 0.044930 1.256697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083275 0.000000 3 H 1.083744 1.753928 0.000000 4 C 1.505358 2.142864 2.147731 0.000000 5 C 2.483377 2.696191 3.336977 1.316945 0.000000 6 H 3.470123 3.757386 4.229773 2.095203 1.074367 7 H 2.731328 2.556183 3.715998 2.091422 1.071504 8 H 2.207922 3.041751 2.430116 1.075902 2.074479 9 C 1.575677 2.177458 2.181073 2.518646 3.250420 10 H 2.177471 3.056351 2.480578 2.763383 3.640944 11 H 2.181071 2.480560 2.487524 3.446773 4.200662 12 C 2.518637 2.763362 3.446767 2.928664 3.029840 13 C 3.250434 3.640964 4.200668 3.029869 2.795980 14 H 4.156185 4.373304 5.164798 3.828862 3.259044 15 H 3.362125 4.005011 4.171003 2.833036 2.764439 16 H 3.081266 2.953734 4.011665 3.678454 3.612893 6 7 8 9 10 6 H 0.000000 7 H 1.820337 0.000000 8 H 2.422982 3.040927 0.000000 9 C 4.156196 3.362031 3.081313 0.000000 10 H 4.373312 4.004919 2.953810 1.083280 0.000000 11 H 5.164811 4.170919 4.011702 1.083744 1.753931 12 C 3.828870 2.832855 3.678500 1.505355 2.142862 13 C 3.259086 2.764289 3.612963 2.483369 2.696157 14 H 3.538739 3.006585 4.458249 3.470108 3.757356 15 H 3.006798 3.116664 3.102705 2.731322 2.556139 16 H 4.458213 3.102465 4.558543 2.207917 3.041759 11 12 13 14 15 11 H 0.000000 12 C 2.147733 0.000000 13 C 3.336970 1.316954 0.000000 14 H 4.229766 2.095198 1.074366 0.000000 15 H 3.715964 2.091392 1.071436 1.820273 0.000000 16 H 2.430127 1.075901 2.074501 2.422992 3.040893 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6200955 3.5399138 2.2861582 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2947158577 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) = -231.678386024 A.U. after 10 cycles Convg = 0.7106D-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 -0.001445655 -0.001702988 0.000530947 2 1 -0.000068960 -0.000238285 0.000297089 3 1 0.000076333 0.000074367 0.000250627 4 6 0.003223192 0.000504815 0.000259103 5 6 0.011796494 0.000717706 0.000871101 6 1 0.001518866 0.000544246 0.000284782 7 1 0.001037047 -0.000175666 0.000038930 8 1 0.000326969 0.000278285 0.000051698 9 6 0.001444295 -0.001700322 -0.000535344 10 1 0.000070511 -0.000237990 -0.000293674 11 1 -0.000076499 0.000074605 -0.000250470 12 6 -0.003220714 0.000495011 -0.000268751 13 6 -0.011828885 0.000727246 -0.000819343 14 1 -0.001520147 0.000542273 -0.000283814 15 1 -0.001007570 -0.000178576 -0.000081811 16 1 -0.000325278 0.000275274 -0.000051071 ------------------------------------------------------------------- Cartesian Forces: Max 0.011828885 RMS 0.002589399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 4.71170 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751404 1.211873 0.226027 2 1 0 0.789587 1.244415 1.309031 3 1 0 1.232455 2.107945 -0.151527 4 6 0 1.443130 -0.023965 -0.289287 5 6 0 1.389284 -1.188983 0.320980 6 1 0 1.810923 -2.077503 -0.110666 7 1 0 0.921708 -1.306868 1.276642 8 1 0 1.910865 0.054528 -1.255115 9 6 0 -0.751873 1.211585 -0.226021 10 1 0 -0.790058 1.244117 -1.309017 11 1 0 -1.233276 2.107465 0.151541 12 6 0 -1.443111 -0.024530 0.289284 13 6 0 -1.388853 -1.189505 -0.320978 14 1 0 -1.810157 -2.078213 0.110614 15 1 0 -0.920982 -1.307178 -1.276692 16 1 0 -1.910839 0.053739 1.255134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084165 0.000000 3 H 1.084851 1.753581 0.000000 4 C 1.507093 2.142551 2.146719 0.000000 5 C 2.485965 2.693939 3.334306 1.316280 0.000000 6 H 3.472166 3.754171 4.225431 2.093847 1.074041 7 H 2.734383 2.554907 3.714456 2.090419 1.070427 8 H 2.208524 3.041042 2.427894 1.075993 2.074232 9 C 1.569774 2.175675 2.178662 2.519647 3.262896 10 H 2.175662 3.057688 2.485265 2.763152 3.650534 11 H 2.178666 2.485279 2.484286 3.449706 4.215816 12 C 2.519641 2.763158 3.449699 2.943659 3.062584 13 C 3.262903 3.650547 4.215821 3.062616 2.851343 14 H 4.171281 4.385742 5.181711 3.868298 3.327373 15 H 3.376487 4.015300 4.191224 2.865420 2.811380 16 H 3.080239 2.951764 4.009832 3.693288 3.647988 6 7 8 9 10 6 H 0.000000 7 H 1.819122 0.000000 8 H 2.421839 3.040003 0.000000 9 C 4.171250 3.376607 3.080257 0.000000 10 H 4.385693 4.015382 2.951781 1.084157 0.000000 11 H 5.181684 4.191357 4.009844 1.084852 1.753580 12 C 3.868255 2.865595 3.693315 1.507093 2.142548 13 C 3.327363 2.811558 3.648063 2.485959 2.693936 14 H 3.627836 3.068824 4.501089 3.472184 3.754175 15 H 3.068603 3.148812 3.142302 2.734351 2.554857 16 H 4.501013 3.142457 4.572392 2.208535 3.041055 11 12 13 14 15 11 H 0.000000 12 C 2.146720 0.000000 13 C 3.334290 1.316256 0.000000 14 H 4.225443 2.093863 1.074045 0.000000 15 H 3.714454 2.090476 1.070579 1.819271 0.000000 16 H 2.427920 1.075993 2.074187 2.421834 3.040075 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6364040 3.4723988 2.2623629 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7755220897 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) = -231.680098475 A.U. after 10 cycles Convg = 0.7108D-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 0.000754325 -0.001408162 0.001215486 2 1 -0.000393445 -0.000251202 -0.000203593 3 1 -0.000438048 -0.000349140 0.000373142 4 6 0.002623981 0.001302765 0.000073677 5 6 0.010856041 0.000342801 0.000026974 6 1 0.001453411 0.000325477 0.000136356 7 1 0.000364742 -0.000149494 0.000869224 8 1 0.000207331 0.000191935 0.000046681 9 6 -0.000748665 -0.001413233 -0.001207156 10 1 0.000391543 -0.000251388 0.000198756 11 1 0.000438634 -0.000349592 -0.000373067 12 6 -0.002631804 0.001322011 -0.000054420 13 6 -0.010783898 0.000303076 -0.000142097 14 1 -0.001451017 0.000329088 -0.000139305 15 1 -0.000429786 -0.000143920 -0.000772867 16 1 -0.000213343 0.000198978 -0.000047790 ------------------------------------------------------------------- Cartesian Forces: Max 0.010856041 RMS 0.002360530 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 0.752901 1.211652 0.226186 2 1 0 0.788230 1.244675 1.308399 3 1 0 1.230528 2.107797 -0.152221 4 6 0 1.443015 -0.023622 -0.289265 5 6 0 1.389373 -1.189117 0.321132 6 1 0 1.811884 -2.077526 -0.109935 7 1 0 0.919682 -1.306273 1.277799 8 1 0 1.910346 0.054069 -1.255237 9 6 0 -0.753366 1.211357 -0.226179 10 1 0 -0.788713 1.244362 -1.308394 11 1 0 -1.231343 2.107317 0.152228 12 6 0 -1.442992 -0.024183 0.289281 13 6 0 -1.388920 -1.189648 -0.321156 14 1 0 -1.811072 -2.078225 0.109912 15 1 0 -0.919337 -1.306589 -1.277800 16 1 0 -1.910318 0.053321 1.255272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083293 0.000000 3 H 1.083696 1.753288 0.000000 4 C 1.505938 2.142394 2.146365 0.000000 5 C 2.485518 2.694330 3.334507 1.316753 0.000000 6 H 3.471759 3.754538 4.225717 2.094455 1.074059 7 H 2.733798 2.554516 3.714493 2.091593 1.072170 8 H 2.207780 3.041204 2.428291 1.075889 2.074093 9 C 1.572729 2.175444 2.178281 2.520564 3.263918 10 H 2.175450 3.055218 2.481852 2.761706 3.649827 11 H 2.178281 2.481845 2.480624 3.447899 4.214636 12 C 2.520559 2.761694 3.447894 2.943425 3.062741 13 C 3.263927 3.649844 4.214640 3.062758 2.851569 14 H 4.172621 4.385704 5.181006 3.869084 3.328359 15 H 3.376372 4.014120 4.188899 2.864247 2.810787 16 H 3.081150 2.950306 4.008344 3.692744 3.647497 6 7 8 9 10 6 H 0.000000 7 H 1.821170 0.000000 8 H 2.421798 3.041088 0.000000 9 C 4.172621 3.376315 3.081175 0.000000 10 H 4.385698 4.014069 2.950347 1.083295 0.000000 11 H 5.181010 4.188844 4.008365 1.083696 1.753290 12 C 3.869083 2.864115 3.692768 1.505936 2.142395 13 C 3.328376 2.810676 3.647533 2.485513 2.694308 14 H 3.629620 3.068695 4.501028 3.471750 3.754517 15 H 3.068846 3.148504 3.139905 2.733771 2.554477 16 H 4.501009 3.139730 4.571666 2.207778 3.041211 11 12 13 14 15 11 H 0.000000 12 C 2.146363 0.000000 13 C 3.334502 1.316763 0.000000 14 H 4.225711 2.094455 1.074058 0.000000 15 H 3.714442 2.091536 1.072078 1.821087 0.000000 16 H 2.428294 1.075890 2.074116 2.421815 3.041029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6364910 3.4714304 2.2621053 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7614271613 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) = -231.680103402 A.U. after 8 cycles Convg = 0.8883D-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 -0.001226376 -0.001710739 0.000738972 2 1 -0.000051164 -0.000252094 0.000348279 3 1 0.000142006 0.000186944 0.000217123 4 6 0.002963709 0.000463748 0.000320001 5 6 0.010181762 0.000823643 0.000950237 6 1 0.001329507 0.000336057 0.000161002 7 1 0.001089778 -0.000118798 -0.000257137 8 1 0.000294284 0.000273689 -0.000007269 9 6 0.001225916 -0.001708658 -0.000740896 10 1 0.000051805 -0.000252015 -0.000346394 11 1 -0.000141806 0.000187327 -0.000217241 12 6 -0.002963285 0.000452201 -0.000327366 13 6 -0.010220635 0.000838640 -0.000885065 14 1 -0.001330377 0.000334301 -0.000158733 15 1 -0.001053182 -0.000125336 0.000197904 16 1 -0.000291941 0.000271090 0.000006584 ------------------------------------------------------------------- Cartesian Forces: Max 0.010220635 RMS 0.002266069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000085145 Magnitude of corrector gradient = 0.0159087721 Magnitude of analytic gradient = 0.0156997852 Magnitude of difference = 0.0024512617 Angle between gradients (degrees)= 8.8633 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 0.752169 1.211642 0.226132 2 1 0 0.789128 1.244474 1.308944 3 1 0 1.231840 2.107858 -0.151630 4 6 0 1.443141 -0.023777 -0.289234 5 6 0 1.389267 -1.188971 0.320981 6 1 0 1.810924 -2.077373 -0.110463 7 1 0 0.921811 -1.306232 1.277550 8 1 0 1.910233 0.054225 -1.255383 9 6 0 -0.752635 1.211349 -0.226125 10 1 0 -0.789610 1.244165 -1.308936 11 1 0 -1.232654 2.107378 0.151639 12 6 0 -1.443121 -0.024340 0.289240 13 6 0 -1.388830 -1.189497 -0.320991 14 1 0 -1.810138 -2.078076 0.110428 15 1 0 -0.921216 -1.306560 -1.277582 16 1 0 -1.910203 0.053454 1.255409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083940 0.000000 3 H 1.084432 1.753483 0.000000 4 C 1.506421 2.142514 2.146497 0.000000 5 C 2.485525 2.694047 3.334251 1.316413 0.000000 6 H 3.471582 3.754124 4.225304 2.093915 1.073870 7 H 2.733852 2.554347 3.714120 2.090763 1.071116 8 H 2.208079 3.041273 2.428147 1.075965 2.074094 9 C 1.571296 2.175906 2.178858 2.520110 3.263221 10 H 2.175907 3.057075 2.484267 2.762725 3.650245 11 H 2.178856 2.484263 2.483084 3.449069 4.215337 12 C 2.520106 2.762720 3.449066 2.943662 3.062645 13 C 3.263232 3.650261 4.215346 3.062674 2.851307 14 H 4.171456 4.385426 5.181154 3.868295 3.327316 15 H 3.376790 4.015366 4.190665 2.865755 2.812039 16 H 3.080427 2.950895 4.009086 3.692804 3.647366 6 7 8 9 10 6 H 0.000000 7 H 1.819825 0.000000 8 H 2.421655 3.040324 0.000000 9 C 4.171440 3.376837 3.080451 0.000000 10 H 4.385400 4.015395 2.950929 1.083939 0.000000 11 H 5.181140 4.190719 4.009101 1.084431 1.753484 12 C 3.868271 2.865817 3.692834 1.506420 2.142510 13 C 3.327322 2.812120 3.647430 2.485519 2.694033 14 H 3.627794 3.069440 4.500368 3.471585 3.754112 15 H 3.069350 3.150468 3.141550 2.733834 2.554311 16 H 4.500313 3.141582 4.571630 2.208082 3.041280 11 12 13 14 15 11 H 0.000000 12 C 2.146498 0.000000 13 C 3.334240 1.316404 0.000000 14 H 4.225306 2.093921 1.073870 0.000000 15 H 3.714114 2.090790 1.071182 1.819887 0.000000 16 H 2.428164 1.075964 2.074077 2.421655 3.040357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6369909 3.4718211 2.2623688 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7731155944 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) = -231.680103837 A.U. after 8 cycles Convg = 0.7865D-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 -0.000144912 -0.001394234 0.001114671 2 1 -0.000268352 -0.000270913 -0.000066096 3 1 -0.000237823 -0.000157865 0.000304752 4 6 0.002734431 0.000945514 0.000065275 5 6 0.010610906 0.000589459 0.000522430 6 1 0.001444954 0.000217528 0.000092681 7 1 0.000605358 -0.000158594 0.000406696 8 1 0.000237402 0.000232704 0.000030579 9 6 0.000148203 -0.001395824 -0.001112857 10 1 0.000268245 -0.000270810 0.000065717 11 1 0.000237594 -0.000157889 -0.000304528 12 6 -0.002737769 0.000951961 -0.000059608 13 6 -0.010577475 0.000571236 -0.000569725 14 1 -0.001444728 0.000217804 -0.000093632 15 1 -0.000634802 -0.000155626 -0.000365720 16 1 -0.000241232 0.000235549 -0.000030635 ------------------------------------------------------------------- Cartesian Forces: Max 0.010610906 RMS 0.002305886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033072 Magnitude of corrector gradient = 0.0157924302 Magnitude of analytic gradient = 0.0159756487 Magnitude of difference = 0.0015287876 Angle between gradients (degrees)= 5.4770 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 = 0.31368 NET REACTION COORDINATE UP TO THIS POINT = 5.02539 # 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 0.752015 1.207668 0.228926 2 1 0 0.782695 1.236031 1.311195 3 1 0 1.227440 2.107041 -0.143759 4 6 0 1.450608 -0.021664 -0.288977 5 6 0 1.417395 -1.187352 0.323376 6 1 0 1.857778 -2.068713 -0.105220 7 1 0 0.945325 -1.310815 1.279250 8 1 0 1.918629 0.062426 -1.254196 9 6 0 -0.752477 1.207369 -0.228917 10 1 0 -0.783166 1.235707 -1.311190 11 1 0 -1.228257 2.106562 0.143755 12 6 0 -1.450582 -0.022228 0.289003 13 6 0 -1.416938 -1.187898 -0.323414 14 1 0 -1.856944 -2.069422 0.105221 15 1 0 -0.945143 -1.311158 -1.279250 16 1 0 -1.918601 0.061695 1.254239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083076 0.000000 3 H 1.083418 1.753097 0.000000 4 C 1.505826 2.142068 2.145292 0.000000 5 C 2.487523 2.692845 3.332766 1.317159 0.000000 6 H 3.474052 3.752781 4.223238 2.095224 1.074444 7 H 2.735564 2.552233 3.712989 2.092022 1.073213 8 H 2.207310 3.041204 2.427193 1.075994 2.074106 9 C 1.572615 2.174746 2.176404 2.523433 3.278424 10 H 2.174747 3.054313 2.482872 2.759646 3.658619 11 H 2.176405 2.482875 2.472470 3.448611 4.228665 12 C 2.523428 2.759641 3.448604 2.958202 3.095801 13 C 3.278441 3.658656 4.228668 3.095821 2.907195 14 H 4.190620 4.398646 5.197910 3.910065 3.398078 15 H 3.391080 4.022935 4.206370 2.895351 2.857504 16 H 3.081673 2.946066 4.004423 3.706754 3.681778 6 7 8 9 10 6 H 0.000000 7 H 1.823112 0.000000 8 H 2.421901 3.041621 0.000000 9 C 4.190638 3.390922 3.081704 0.000000 10 H 4.398653 4.022790 2.946105 1.083079 0.000000 11 H 5.197934 4.206218 4.004453 1.083420 1.753100 12 C 3.910084 2.895067 3.706779 1.505822 2.142069 13 C 3.398119 2.857259 3.681803 2.487517 2.692810 14 H 3.720679 3.131540 4.543979 3.474026 3.752745 15 H 3.131870 3.181162 3.176249 2.735562 2.552211 16 H 4.543986 3.175922 4.584384 2.207298 3.041207 11 12 13 14 15 11 H 0.000000 12 C 2.145291 0.000000 13 C 3.332763 1.317183 0.000000 14 H 4.223218 2.095211 1.074439 0.000000 15 H 3.712938 2.091943 1.073036 1.822939 0.000000 16 H 2.427185 1.075995 2.074160 2.421922 3.041531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6527706 3.4031699 2.2376744 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1967311572 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) = -231.681602760 A.U. after 10 cycles Convg = 0.4126D-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 -0.002328969 -0.001712720 0.000525914 2 1 0.000075575 -0.000255603 0.000504347 3 1 0.000411481 0.000334588 0.000197920 4 6 0.003100782 -0.000319038 0.000565824 5 6 0.008646938 0.001185511 0.000894214 6 1 0.000885207 0.000586136 0.000199396 7 1 0.001393507 -0.000105244 -0.000760177 8 1 0.000231527 0.000287584 0.000015658 9 6 0.002326449 -0.001706192 -0.000528432 10 1 -0.000075140 -0.000255558 -0.000502824 11 1 -0.000410587 0.000334212 -0.000198463 12 6 -0.003096410 -0.000341511 -0.000588329 13 6 -0.008726175 0.001220937 -0.000762235 14 1 -0.000888843 0.000581261 -0.000195570 15 1 -0.001319812 -0.000114201 0.000648084 16 1 -0.000225532 0.000279838 -0.000015327 ------------------------------------------------------------------- Cartesian Forces: Max 0.008726175 RMS 0.002046901 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 0.750079 1.207638 0.228888 2 1 0 0.783742 1.235282 1.312166 3 1 0 1.230014 2.107034 -0.142185 4 6 0 1.451015 -0.022130 -0.288765 5 6 0 1.417079 -1.186871 0.322955 6 1 0 1.855047 -2.067922 -0.106849 7 1 0 0.949698 -1.311184 1.278352 8 1 0 1.918393 0.062943 -1.254274 9 6 0 -0.750542 1.207347 -0.228879 10 1 0 -0.784218 1.234974 -1.312157 11 1 0 -1.230826 2.106555 0.142194 12 6 0 -1.450996 -0.022698 0.288769 13 6 0 -1.416647 -1.187406 -0.322963 14 1 0 -1.854267 -2.068640 0.106823 15 1 0 -0.949078 -1.311533 -1.278408 16 1 0 -1.918365 0.062164 1.254297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084154 0.000000 3 H 1.084871 1.753353 0.000000 4 C 1.507185 2.142269 2.145616 0.000000 5 C 2.487451 2.691929 3.331841 1.316046 0.000000 6 H 3.473178 3.751327 4.221631 2.093227 1.073684 7 H 2.735999 2.552092 3.712239 2.090176 1.070832 8 H 2.207952 3.041122 2.426708 1.076051 2.073886 9 C 1.568890 2.174771 2.177053 2.522311 3.276490 10 H 2.174772 3.057052 2.487258 2.761143 3.658502 11 H 2.177051 2.487254 2.477218 3.450985 4.229744 12 C 2.522310 2.761142 3.450985 2.958921 3.095533 13 C 3.276504 3.658521 4.229756 3.095566 2.906410 14 H 4.187066 4.396344 5.197216 3.907632 3.394987 15 H 3.391947 4.024923 4.210232 2.898690 2.859826 16 H 3.079637 2.946342 4.005489 3.706867 3.681396 6 7 8 9 10 6 H 0.000000 7 H 1.819640 0.000000 8 H 2.420988 3.039866 0.000000 9 C 4.187048 3.391985 3.079660 0.000000 10 H 4.396317 4.024938 2.946373 1.084153 0.000000 11 H 5.197200 4.210283 4.005503 1.084870 1.753353 12 C 3.907604 2.898759 3.706898 1.507184 2.142264 13 C 3.394996 2.859917 3.681467 2.487446 2.691913 14 H 3.715463 3.131843 4.541937 3.473182 3.751317 15 H 3.131739 3.184709 3.179962 2.735998 2.552062 16 H 4.541874 3.180008 4.584063 2.207954 3.041127 11 12 13 14 15 11 H 0.000000 12 C 2.145618 0.000000 13 C 3.331828 1.316032 0.000000 14 H 4.221633 2.093230 1.073686 0.000000 15 H 3.712253 2.090229 1.070935 1.819736 0.000000 16 H 2.426729 1.076048 2.073860 2.420978 3.039926 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6547281 3.4045785 2.2385632 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2474871412 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) = -231.681610277 A.U. after 9 cycles Convg = 0.6509D-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 0.000229845 -0.001232565 0.001253903 2 1 -0.000318345 -0.000265919 -0.000162019 3 1 -0.000357983 -0.000322505 0.000373882 4 6 0.002404236 0.001303235 -0.000049718 5 6 0.009511319 0.000395721 0.000146246 6 1 0.001286934 0.000099547 -0.000024383 7 1 0.000317617 -0.000150867 0.000742707 8 1 0.000159807 0.000176462 0.000032723 9 6 -0.000226731 -0.001235111 -0.001253247 10 1 0.000318382 -0.000265597 0.000162048 11 1 0.000357427 -0.000322295 -0.000373317 12 6 -0.002406965 0.001315609 0.000057592 13 6 -0.009464758 0.000367724 -0.000219132 14 1 -0.001286142 0.000100796 0.000021737 15 1 -0.000360312 -0.000144195 -0.000677184 16 1 -0.000164332 0.000179960 -0.000031840 ------------------------------------------------------------------- Cartesian Forces: Max 0.009511319 RMS 0.002079575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000185167 Magnitude of corrector gradient = 0.0141829732 Magnitude of analytic gradient = 0.0144077165 Magnitude of difference = 0.0036380746 Angle between gradients (degrees)= 14.5934 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 0.751305 1.207495 0.229200 2 1 0 0.782435 1.235302 1.311769 3 1 0 1.228062 2.107026 -0.142537 4 6 0 1.450800 -0.021670 -0.288787 5 6 0 1.417188 -1.187152 0.323122 6 1 0 1.856321 -2.068247 -0.106333 7 1 0 0.946979 -1.311031 1.279181 8 1 0 1.918111 0.062697 -1.254290 9 6 0 -0.751767 1.207200 -0.229190 10 1 0 -0.782903 1.234990 -1.311760 11 1 0 -1.228879 2.106547 0.142541 12 6 0 -1.450777 -0.022235 0.288804 13 6 0 -1.416736 -1.187693 -0.323148 14 1 0 -1.855507 -2.068962 0.106319 15 1 0 -0.946658 -1.311361 -1.279212 16 1 0 -1.918090 0.061948 1.254325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083374 0.000000 3 H 1.083809 1.753138 0.000000 4 C 1.506138 2.142072 2.145309 0.000000 5 C 2.487278 2.692326 3.332299 1.316780 0.000000 6 H 3.473346 3.752024 4.222432 2.094329 1.074057 7 H 2.735639 2.551852 3.712600 2.091605 1.072610 8 H 2.207428 3.041287 2.427230 1.075962 2.073952 9 C 1.571416 2.174654 2.176446 2.522891 3.277550 10 H 2.174651 3.055026 2.484252 2.759546 3.657869 11 H 2.176450 2.484259 2.473424 3.449062 4.228798 12 C 2.522886 2.759546 3.449056 2.958507 3.095712 13 C 3.277563 3.657897 4.228800 3.095732 2.906680 14 H 4.188764 4.396591 5.197038 3.908859 3.396340 15 H 3.391610 4.023486 4.207946 2.896904 2.858438 16 H 3.080394 2.944977 4.003978 3.706428 3.681232 6 7 8 9 10 6 H 0.000000 7 H 1.822067 0.000000 8 H 2.421270 3.041168 0.000000 9 C 4.188768 3.391520 3.080417 0.000000 10 H 4.396582 4.023392 2.945004 1.083374 0.000000 11 H 5.197048 4.207867 4.003999 1.083810 1.753139 12 C 3.908861 2.896735 3.706448 1.506136 2.142073 13 C 3.396364 2.858290 3.681265 2.487273 2.692302 14 H 3.717915 3.131133 4.542623 3.473334 3.752004 15 H 3.131328 3.182960 3.177351 2.735631 2.551819 16 H 4.542609 3.177154 4.583622 2.207426 3.041294 11 12 13 14 15 11 H 0.000000 12 C 2.145308 0.000000 13 C 3.332292 1.316790 0.000000 14 H 4.222423 2.094325 1.074057 0.000000 15 H 3.712563 2.091567 1.072532 1.821994 0.000000 16 H 2.427233 1.075964 2.073977 2.421283 3.041129 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539988 3.4039333 2.2382726 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2243104705 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) = -231.681610829 A.U. after 9 cycles Convg = 0.4620D-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 -0.001528490 -0.001532956 0.000751464 2 1 -0.000034666 -0.000256584 0.000322916 3 1 0.000199343 0.000167531 0.000245000 4 6 0.002801727 0.000169922 0.000384685 5 6 0.008873184 0.000961140 0.000789125 6 1 0.001062494 0.000328870 0.000112233 7 1 0.001090957 -0.000102631 -0.000395696 8 1 0.000236576 0.000266814 -0.000005299 9 6 0.001527417 -0.001530100 -0.000750966 10 1 0.000034461 -0.000256613 -0.000323417 11 1 -0.000198488 0.000167388 -0.000245245 12 6 -0.002800654 0.000159803 -0.000393629 13 6 -0.008910436 0.000974194 -0.000731876 14 1 -0.001063470 0.000327407 -0.000110849 15 1 -0.001057105 -0.000107494 0.000346848 16 1 -0.000232851 0.000263308 0.000004705 ------------------------------------------------------------------- Cartesian Forces: Max 0.008910436 RMS 0.002008607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000085737 Magnitude of corrector gradient = 0.0140293204 Magnitude of analytic gradient = 0.0139160358 Magnitude of difference = 0.0024782202 Angle between gradients (degrees)= 10.1649 Pt 17 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 0.750603 1.207558 0.229026 2 1 0 0.783370 1.235315 1.312119 3 1 0 1.229527 2.107001 -0.142207 4 6 0 1.450957 -0.021950 -0.288731 5 6 0 1.417112 -1.186961 0.323055 6 1 0 1.855164 -2.068183 -0.106637 7 1 0 0.948721 -1.310874 1.278766 8 1 0 1.918141 0.062742 -1.254343 9 6 0 -0.751066 1.207265 -0.229017 10 1 0 -0.783847 1.235004 -1.312111 11 1 0 -1.230338 2.106522 0.142214 12 6 0 -1.450935 -0.022518 0.288741 13 6 0 -1.416674 -1.187498 -0.323071 14 1 0 -1.854365 -2.068901 0.106617 15 1 0 -0.948222 -1.311215 -1.278824 16 1 0 -1.918103 0.061972 1.254376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083944 0.000000 3 H 1.084518 1.753271 0.000000 4 C 1.506738 2.142221 2.145445 0.000000 5 C 2.487328 2.692081 3.331943 1.316312 0.000000 6 H 3.473213 3.751628 4.221948 2.093707 1.073814 7 H 2.735636 2.551770 3.712127 2.090601 1.071508 8 H 2.207744 3.041277 2.426938 1.076030 2.073878 9 C 1.569972 2.174944 2.177110 2.522586 3.276903 10 H 2.174947 3.056592 2.486510 2.760723 3.658401 11 H 2.177107 2.486503 2.476253 3.450428 4.229506 12 C 2.522582 2.760718 3.450427 2.958793 3.095610 13 C 3.276919 3.658424 4.229518 3.095641 2.906513 14 H 4.187604 4.396445 5.197159 3.907872 3.395177 15 H 3.391730 4.024452 4.209357 2.898025 2.859415 16 H 3.079886 2.945848 4.005017 3.706587 3.681148 6 7 8 9 10 6 H 0.000000 7 H 1.820576 0.000000 8 H 2.421164 3.040269 0.000000 9 C 4.187597 3.391712 3.079918 0.000000 10 H 4.396429 4.024417 2.945891 1.083945 0.000000 11 H 5.197154 4.209352 4.005038 1.084517 1.753272 12 C 3.907859 2.897993 3.706623 1.506737 2.142217 13 C 3.395198 2.859405 3.681217 2.487322 2.692060 14 H 3.715654 3.131426 4.541797 3.473209 3.751611 15 H 3.131452 3.184283 3.178741 2.735637 2.551736 16 H 4.541746 3.178675 4.583715 2.207743 3.041282 11 12 13 14 15 11 H 0.000000 12 C 2.145447 0.000000 13 C 3.331934 1.316308 0.000000 14 H 4.221947 2.093707 1.073813 0.000000 15 H 3.712125 2.090627 1.071549 1.820613 0.000000 16 H 2.426955 1.076028 2.073872 2.421163 3.040299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6545167 3.4042726 2.2384666 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2377030440 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) = -231.681612111 A.U. after 8 cycles Convg = 0.8957D-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 -0.000446355 -0.001285314 0.001114272 2 1 -0.000229806 -0.000273664 -0.000036068 3 1 -0.000188287 -0.000158114 0.000321757 4 6 0.002557956 0.000846011 0.000067756 5 6 0.009237092 0.000613515 0.000418593 6 1 0.001217993 0.000189755 0.000026025 7 1 0.000614034 -0.000149081 0.000312789 8 1 0.000185941 0.000219359 0.000025836 9 6 0.000448109 -0.001285681 -0.001115290 10 1 0.000230152 -0.000273308 0.000036906 11 1 0.000187599 -0.000157752 -0.000321337 12 6 -0.002558322 0.000848534 -0.000067466 13 6 -0.009219765 0.000602501 -0.000446147 14 1 -0.001218388 0.000189131 -0.000026842 15 1 -0.000629989 -0.000146035 -0.000286045 16 1 -0.000187964 0.000220141 -0.000024739 ------------------------------------------------------------------- Cartesian Forces: Max 0.009237092 RMS 0.002025651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033846 Magnitude of corrector gradient = 0.0139739782 Magnitude of analytic gradient = 0.0140341210 Magnitude of difference = 0.0015230696 Angle between gradients (degrees)= 6.2297 Pt 17 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31282 NET REACTION COORDINATE UP TO THIS POINT = 5.33821 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749957 1.203266 0.232360 2 1 0 0.776668 1.225782 1.315330 3 1 0 1.225478 2.106339 -0.132775 4 6 0 1.458693 -0.019743 -0.288319 5 6 0 1.445060 -1.185107 0.325100 6 1 0 1.900238 -2.059045 -0.102812 7 1 0 0.974528 -1.315673 1.280133 8 1 0 1.925591 0.071474 -1.253511 9 6 0 -0.750417 1.202969 -0.232350 10 1 0 -0.777123 1.225461 -1.315319 11 1 0 -1.226302 2.105861 0.132769 12 6 0 -1.458663 -0.020314 0.288341 13 6 0 -1.444614 -1.185657 -0.325129 14 1 0 -1.899400 -2.059778 0.102820 15 1 0 -0.974275 -1.316013 -1.280229 16 1 0 -1.925539 0.070715 1.253563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083533 0.000000 3 H 1.083967 1.753231 0.000000 4 C 1.506374 2.142003 2.144483 0.000000 5 C 2.489195 2.690666 3.330388 1.317020 0.000000 6 H 3.475365 3.750149 4.219790 2.094786 1.074274 7 H 2.737392 2.549388 3.710721 2.091385 1.072630 8 H 2.207007 3.041610 2.426291 1.076062 2.074106 9 C 1.570693 2.174356 2.174892 2.525535 3.291470 10 H 2.174345 3.055255 2.486919 2.757560 3.666048 11 H 2.174901 2.486942 2.466118 3.450319 4.243069 12 C 2.525526 2.757565 3.450305 2.973803 3.128850 13 C 3.291487 3.666092 4.243068 3.128882 2.961927 14 H 4.205155 4.407541 5.213147 3.948610 3.464083 15 H 3.407003 4.032797 4.227063 2.929767 2.906441 16 H 3.079578 2.939374 3.999325 3.720028 3.714844 6 7 8 9 10 6 H 0.000000 7 H 1.822656 0.000000 8 H 2.421541 3.041060 0.000000 9 C 4.205174 3.406846 3.079622 0.000000 10 H 4.407541 4.032619 2.939417 1.083531 0.000000 11 H 5.213175 4.226937 3.999366 1.083970 1.753232 12 C 3.948625 2.929510 3.720068 1.506371 2.142004 13 C 3.464140 2.906204 3.714909 2.489187 2.690634 14 H 3.805198 3.193622 4.583931 3.475345 3.750123 15 H 3.193936 3.217653 3.214818 2.737414 2.549351 16 H 4.583906 3.214524 4.595282 2.207000 3.041620 11 12 13 14 15 11 H 0.000000 12 C 2.144485 0.000000 13 C 3.330378 1.317029 0.000000 14 H 4.219776 2.094774 1.074271 0.000000 15 H 3.710701 2.091383 1.072581 1.822600 0.000000 16 H 2.426300 1.076063 2.074132 2.421547 3.041056 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6718806 3.3374972 2.2143420 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6813522312 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) = -231.682935233 A.U. after 10 cycles Convg = 0.3030D-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 -0.001996720 -0.001398967 0.000715415 2 1 -0.000017628 -0.000257656 0.000228153 3 1 0.000269860 0.000098165 0.000297027 4 6 0.002736138 -0.000243540 0.000555370 5 6 0.007780081 0.001200994 0.000240859 6 1 0.000754583 0.000479241 0.000092688 7 1 0.001023050 -0.000108467 -0.000226251 8 1 0.000176332 0.000232256 0.000018493 9 6 0.001994579 -0.001394645 -0.000714233 10 1 0.000016604 -0.000257846 -0.000229877 11 1 -0.000268046 0.000096993 -0.000297315 12 6 -0.002732627 -0.000251730 -0.000567300 13 6 -0.007812388 0.001210988 -0.000201400 14 1 -0.000756969 0.000476355 -0.000091864 15 1 -0.000995204 -0.000109594 0.000197991 16 1 -0.000171645 0.000227453 -0.000017756 ------------------------------------------------------------------- Cartesian Forces: Max 0.007812388 RMS 0.001812453 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 0.748180 1.203250 0.232314 2 1 0 0.776901 1.225070 1.315768 3 1 0 1.227568 2.106079 -0.131258 4 6 0 1.459056 -0.020158 -0.288098 5 6 0 1.444856 -1.184642 0.324668 6 1 0 1.897544 -2.058450 -0.104476 7 1 0 0.977133 -1.315995 1.279655 8 1 0 1.925511 0.071753 -1.253481 9 6 0 -0.748642 1.202958 -0.232305 10 1 0 -0.777374 1.224760 -1.315761 11 1 0 -1.228378 2.105601 0.131266 12 6 0 -1.459028 -0.020730 0.288108 13 6 0 -1.444422 -1.185188 -0.324684 14 1 0 -1.896741 -2.059188 0.104463 15 1 0 -0.976693 -1.316327 -1.279746 16 1 0 -1.925443 0.070968 1.253529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084055 0.000000 3 H 1.084942 1.753044 0.000000 4 C 1.507613 2.142035 2.144544 0.000000 5 C 2.489159 2.689824 3.329253 1.315943 0.000000 6 H 3.474644 3.748925 4.218162 2.092994 1.073607 7 H 2.737871 2.549197 3.709985 2.090285 1.071456 8 H 2.207709 3.041462 2.425901 1.076101 2.073671 9 C 1.567274 2.173545 2.175142 2.524491 3.289724 10 H 2.173549 3.056259 2.489892 2.758176 3.665315 11 H 2.175139 2.489884 2.469937 3.452103 4.243734 12 C 2.524482 2.758166 3.452099 2.974429 3.128669 13 C 3.289740 3.665338 4.243746 3.128708 2.961348 14 H 4.201840 4.404767 5.212132 3.946279 3.461154 15 H 3.407313 4.033669 4.229735 2.931944 2.907814 16 H 3.077857 2.939130 4.000099 3.720181 3.714599 6 7 8 9 10 6 H 0.000000 7 H 1.820499 0.000000 8 H 2.420487 3.040073 0.000000 9 C 4.201836 3.407264 3.077909 0.000000 10 H 4.404756 4.033599 2.939200 1.084057 0.000000 11 H 5.212128 4.229704 4.000135 1.084939 1.753046 12 C 3.946265 2.931852 3.720237 1.507611 2.142031 13 C 3.461187 2.907738 3.714702 2.489154 2.689803 14 H 3.800033 3.192579 4.581979 3.474643 3.748912 15 H 3.192686 3.219933 3.217180 2.737871 2.549147 16 H 4.581902 3.217032 4.595100 2.207705 3.041472 11 12 13 14 15 11 H 0.000000 12 C 2.144547 0.000000 13 C 3.329243 1.315937 0.000000 14 H 4.218163 2.092995 1.073609 0.000000 15 H 3.709972 2.090308 1.071500 1.820540 0.000000 16 H 2.425924 1.076098 2.073660 2.420484 3.040098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738459 3.3388922 2.2152092 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7326554941 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) = -231.682939529 A.U. after 9 cycles Convg = 0.2000D-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 0.000183912 -0.001175976 0.001221487 2 1 -0.000271030 -0.000265123 -0.000059278 3 1 -0.000313627 -0.000300125 0.000384216 4 6 0.002124384 0.001277186 -0.000010016 5 6 0.008126121 0.000335921 0.000211056 6 1 0.001134612 0.000062179 -0.000060784 7 1 0.000449887 -0.000103080 0.000504164 8 1 0.000123139 0.000171254 0.000024947 9 6 -0.000182466 -0.001177665 -0.001224413 10 1 0.000271389 -0.000264615 0.000060845 11 1 0.000312583 -0.000299100 -0.000383508 12 6 -0.002123739 0.001281347 0.000013524 13 6 -0.008112471 0.000323491 -0.000243395 14 1 -0.001133854 0.000062810 0.000059473 15 1 -0.000463882 -0.000100893 -0.000475324 16 1 -0.000124958 0.000172389 -0.000022992 ------------------------------------------------------------------- Cartesian Forces: Max 0.008126121 RMS 0.001796145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000110216 Magnitude of corrector gradient = 0.0124482830 Magnitude of analytic gradient = 0.0124440546 Magnitude of difference = 0.0029759580 Angle between gradients (degrees)= 13.7326 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 0.749394 1.203088 0.232648 2 1 0 0.776075 1.224991 1.315627 3 1 0 1.225834 2.106088 -0.131471 4 6 0 1.458820 -0.019678 -0.288159 5 6 0 1.444857 -1.184943 0.324811 6 1 0 1.899016 -2.058718 -0.103959 7 1 0 0.975823 -1.315724 1.280407 8 1 0 1.925093 0.071652 -1.253584 9 6 0 -0.749854 1.202795 -0.232639 10 1 0 -0.776537 1.224682 -1.315617 11 1 0 -1.226653 2.105610 0.131475 12 6 0 -1.458791 -0.020249 0.288174 13 6 0 -1.444416 -1.185492 -0.324835 14 1 0 -1.898199 -2.059455 0.103948 15 1 0 -0.975465 -1.316053 -1.280482 16 1 0 -1.925039 0.070877 1.253633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083529 0.000000 3 H 1.083969 1.752915 0.000000 4 C 1.506546 2.141838 2.144229 0.000000 5 C 2.488947 2.690124 3.329723 1.316727 0.000000 6 H 3.474811 3.749528 4.218950 2.094131 1.074051 7 H 2.737423 2.548798 3.710082 2.091272 1.072502 8 H 2.207103 3.041591 2.426321 1.076010 2.073882 9 C 1.569789 2.173955 2.174746 2.525027 3.290714 10 H 2.173949 3.055168 2.487683 2.756977 3.664954 11 H 2.174751 2.487695 2.466543 3.450320 4.242886 12 C 2.525018 2.756975 3.450308 2.973989 3.128742 13 C 3.290730 3.664986 4.242891 3.128777 2.961408 14 H 4.203629 4.405393 5.212174 3.947659 3.462597 15 H 3.407458 4.032937 4.228119 2.931046 2.907251 16 H 3.078457 2.937999 3.998574 3.719653 3.714296 6 7 8 9 10 6 H 0.000000 7 H 1.822305 0.000000 8 H 2.420907 3.040894 0.000000 9 C 4.203633 3.407376 3.078499 0.000000 10 H 4.405384 4.032836 2.938049 1.083528 0.000000 11 H 5.212183 4.228057 3.998609 1.083970 1.752916 12 C 3.947656 2.930892 3.719696 1.506544 2.141838 13 C 3.462635 2.907115 3.714374 2.488942 2.690102 14 H 3.802903 3.193305 4.582802 3.474803 3.749512 15 H 3.193492 3.219577 3.215538 2.737420 2.548753 16 H 4.582753 3.215335 4.594524 2.207102 3.041605 11 12 13 14 15 11 H 0.000000 12 C 2.144229 0.000000 13 C 3.329713 1.316730 0.000000 14 H 4.218944 2.094129 1.074050 0.000000 15 H 3.710053 2.091266 1.072484 1.822287 0.000000 16 H 2.426338 1.076012 2.073891 2.420911 3.040889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731067 3.3382500 2.2149411 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7090391608 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) = -231.682939896 A.U. after 8 cycles Convg = 0.8304D-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 -0.001485649 -0.001406516 0.000835151 2 1 -0.000067762 -0.000256337 0.000254652 3 1 0.000194350 0.000147540 0.000262290 4 6 0.002496057 0.000085434 0.000424610 5 6 0.007887284 0.000979561 0.000365029 6 1 0.000863366 0.000321819 0.000068087 7 1 0.000898439 -0.000104700 -0.000177181 8 1 0.000183890 0.000235607 -0.000019225 9 6 0.001485334 -0.001404984 -0.000833887 10 1 0.000067058 -0.000256474 -0.000255803 11 1 -0.000193379 0.000147020 -0.000262372 12 6 -0.002495835 0.000080832 -0.000427469 13 6 -0.007899745 0.000982403 -0.000351760 14 1 -0.000864154 0.000320880 -0.000067883 15 1 -0.000887465 -0.000106481 0.000166949 16 1 -0.000181791 0.000234397 0.000018812 ------------------------------------------------------------------- Cartesian Forces: Max 0.007899745 RMS 0.001788162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000063975 Magnitude of corrector gradient = 0.0122643616 Magnitude of analytic gradient = 0.0123887475 Magnitude of difference = 0.0022375563 Angle between gradients (degrees)= 10.3988 Pt 18 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748623 1.203179 0.232460 2 1 0 0.776757 1.224960 1.315840 3 1 0 1.227354 2.106044 -0.131065 4 6 0 1.458965 -0.019994 -0.288090 5 6 0 1.444851 -1.184724 0.324717 6 1 0 1.897694 -2.058646 -0.104355 7 1 0 0.976924 -1.315650 1.280124 8 1 0 1.925140 0.071630 -1.253619 9 6 0 -0.749084 1.202886 -0.232450 10 1 0 -0.777227 1.224650 -1.315832 11 1 0 -1.228167 2.105565 0.131072 12 6 0 -1.458938 -0.020566 0.288103 13 6 0 -1.444414 -1.185272 -0.324738 14 1 0 -1.896884 -2.059382 0.104342 15 1 0 -0.976514 -1.315987 -1.280200 16 1 0 -1.925079 0.070851 1.253668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083965 0.000000 3 H 1.084666 1.752964 0.000000 4 C 1.507219 2.141941 2.144374 0.000000 5 C 2.489041 2.689843 3.329294 1.316179 0.000000 6 H 3.474667 3.749070 4.218378 2.093405 1.073736 7 H 2.737558 2.548734 3.709739 2.090546 1.071867 8 H 2.207493 3.041558 2.426082 1.076086 2.073704 9 C 1.568206 2.173910 2.175381 2.524681 3.290056 10 H 2.173911 3.056234 2.489754 2.757888 3.665257 11 H 2.175381 2.489751 2.469474 3.451721 4.243645 12 C 2.524673 2.757882 3.451716 2.974249 3.128672 13 C 3.290072 3.665285 4.243656 3.128709 2.961358 14 H 4.202312 4.404883 5.212203 3.946496 3.461327 15 H 3.407409 4.033584 4.229402 2.931797 2.907919 16 H 3.077941 2.938665 3.999667 3.719815 3.714276 6 7 8 9 10 6 H 0.000000 7 H 1.821165 0.000000 8 H 2.420669 3.040315 0.000000 9 C 4.202313 3.407346 3.077987 0.000000 10 H 4.404874 4.033504 2.938726 1.083966 0.000000 11 H 5.212206 4.229357 3.999701 1.084665 1.752966 12 C 3.946489 2.931684 3.719864 1.507217 2.141939 13 C 3.461364 2.907826 3.714366 2.489035 2.689819 14 H 3.800313 3.192863 4.581827 3.474661 3.749052 15 H 3.192996 3.220431 3.216486 2.737558 2.548690 16 H 4.581766 3.216319 4.594635 2.207490 3.041569 11 12 13 14 15 11 H 0.000000 12 C 2.144377 0.000000 13 C 3.329284 1.316178 0.000000 14 H 4.218375 2.093403 1.073736 0.000000 15 H 3.709722 2.090556 1.071879 1.821174 0.000000 16 H 2.426102 1.076085 2.073704 2.420669 3.040326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736588 3.3386555 2.2151596 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7241621313 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) = -231.682941057 A.U. after 8 cycles Convg = 0.7429D-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 -0.000361426 -0.001201686 0.001157990 2 1 -0.000231288 -0.000269418 -0.000009462 3 1 -0.000197116 -0.000168609 0.000331096 4 6 0.002247314 0.000871113 0.000074022 5 6 0.008012079 0.000543835 0.000343062 6 1 0.001058493 0.000145253 -0.000020240 7 1 0.000613093 -0.000116411 0.000234182 8 1 0.000137471 0.000197994 0.000016925 9 6 0.000361992 -0.001201545 -0.001159422 10 1 0.000231391 -0.000269094 0.000010197 11 1 0.000196774 -0.000168333 -0.000330780 12 6 -0.002246525 0.000871237 -0.000074249 13 6 -0.008010589 0.000539027 -0.000350869 14 1 -0.001059062 0.000144439 0.000019939 15 1 -0.000614902 -0.000115623 -0.000226054 16 1 -0.000137698 0.000197821 -0.000016337 ------------------------------------------------------------------- Cartesian Forces: Max 0.008012079 RMS 0.001770975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029925 Magnitude of corrector gradient = 0.0123465640 Magnitude of analytic gradient = 0.0122696722 Magnitude of difference = 0.0014959710 Angle between gradients (degrees)= 6.9590 Pt 18 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31344 NET REACTION COORDINATE UP TO THIS POINT = 5.65165 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747848 1.198533 0.236423 2 1 0 0.769423 1.214235 1.319761 3 1 0 1.223282 2.105277 -0.119960 4 6 0 1.466795 -0.017593 -0.287563 5 6 0 1.472513 -1.182685 0.326381 6 1 0 1.941502 -2.049139 -0.101809 7 1 0 1.005350 -1.320251 1.281893 8 1 0 1.931326 0.080762 -1.253238 9 6 0 -0.748307 1.198241 -0.236413 10 1 0 -0.769878 1.213931 -1.319750 11 1 0 -1.224104 2.104799 0.119965 12 6 0 -1.466766 -0.018170 0.287575 13 6 0 -1.472078 -1.183242 -0.326400 14 1 0 -1.940699 -2.049897 0.101791 15 1 0 -1.004910 -1.320585 -1.281980 16 1 0 -1.931270 0.079969 1.253286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083667 0.000000 3 H 1.084081 1.752924 0.000000 4 C 1.506788 2.141780 2.143355 0.000000 5 C 2.490668 2.688190 3.327466 1.316965 0.000000 6 H 3.476577 3.747565 4.216082 2.094524 1.074263 7 H 2.739268 2.545725 3.707685 2.091181 1.072458 8 H 2.206609 3.042221 2.425759 1.076100 2.074127 9 C 1.569093 2.173807 2.173347 2.527360 3.304177 10 H 2.173799 3.055563 2.491321 2.754045 3.671761 11 H 2.173356 2.491338 2.459118 3.451313 4.256982 12 C 2.527350 2.754046 3.451300 2.989409 3.161797 13 C 3.304193 3.671794 4.256987 3.161838 3.016080 14 H 4.218852 4.413930 5.227373 3.986586 3.528812 15 H 3.423983 4.042602 4.248725 2.965801 2.956935 16 H 3.076178 2.929970 3.992353 3.732370 3.746890 6 7 8 9 10 6 H 0.000000 7 H 1.822715 0.000000 8 H 2.421233 3.040914 0.000000 9 C 4.218847 3.423941 3.076220 0.000000 10 H 4.413908 4.042531 2.930016 1.083665 0.000000 11 H 5.227375 4.248707 3.992386 1.084082 1.752925 12 C 3.986571 2.965712 3.732415 1.506785 2.141779 13 C 3.528846 2.956862 3.746984 2.490663 2.688171 14 H 3.887537 3.256414 4.622596 3.476577 3.747556 15 H 3.256523 3.258004 3.253626 2.739259 2.545670 16 H 4.622527 3.253487 4.604597 2.206613 3.042239 11 12 13 14 15 11 H 0.000000 12 C 2.143355 0.000000 13 C 3.327453 1.316961 0.000000 14 H 4.216081 2.094527 1.074265 0.000000 15 H 3.707661 2.091195 1.072493 1.822751 0.000000 16 H 2.425786 1.076101 2.074119 2.421231 3.040932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925900 3.2737584 2.1916759 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1870682603 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) = -231.684106550 A.U. after 10 cycles Convg = 0.4276D-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 -0.001826381 -0.001305826 0.000789744 2 1 -0.000073296 -0.000250329 0.000175619 3 1 0.000257655 0.000115724 0.000291113 4 6 0.002320071 -0.000283140 0.000602871 5 6 0.007056362 0.001188764 -0.000158097 6 1 0.000574373 0.000456084 0.000053302 7 1 0.000764848 -0.000102211 0.000002707 8 1 0.000127111 0.000183727 -0.000000435 9 6 0.001827294 -0.001306244 -0.000788057 10 1 0.000072167 -0.000250528 -0.000176709 11 1 -0.000256559 0.000115221 -0.000290879 12 6 -0.002321943 -0.000281460 -0.000598857 13 6 -0.007045128 0.001179157 0.000132258 14 1 -0.000573979 0.000457160 -0.000054723 15 1 -0.000775922 -0.000101427 0.000020223 16 1 -0.000126672 0.000185329 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056362 RMS 0.001634113 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 0.746161 1.198573 0.236392 2 1 0 0.769267 1.213572 1.320052 3 1 0 1.225338 2.105092 -0.118465 4 6 0 1.467033 -0.018035 -0.287318 5 6 0 1.472473 -1.182226 0.325956 6 1 0 1.938495 -2.048691 -0.103513 7 1 0 1.006521 -1.320577 1.281437 8 1 0 1.931265 0.080841 -1.253145 9 6 0 -0.746620 1.198281 -0.236382 10 1 0 -0.769736 1.213266 -1.320044 11 1 0 -1.226148 2.104613 0.118475 12 6 0 -1.467004 -0.018611 0.287334 13 6 0 -1.472036 -1.182785 -0.325982 14 1 0 -1.937681 -2.049445 0.103501 15 1 0 -1.006174 -1.320916 -1.281509 16 1 0 -1.931190 0.080062 1.253204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084010 0.000000 3 H 1.085040 1.752752 0.000000 4 C 1.508000 2.141815 2.143502 0.000000 5 C 2.490734 2.687485 3.326417 1.315855 0.000000 6 H 3.475905 3.746464 4.214586 2.092755 1.073490 7 H 2.739712 2.545524 3.707131 2.090377 1.072005 8 H 2.207377 3.042147 2.425577 1.076155 2.073497 9 C 1.565858 2.172702 2.173668 2.526318 3.302637 10 H 2.172706 3.055918 2.493886 2.754226 3.670858 11 H 2.173665 2.493877 2.462910 3.453047 4.257807 12 C 2.526308 2.754213 3.453041 2.989783 3.161648 13 C 3.302655 3.670885 4.257820 3.161687 3.015818 14 H 4.215482 4.410764 5.226293 3.983898 3.525720 15 H 3.423817 4.042763 4.250864 2.966929 2.957510 16 H 3.074603 2.929468 3.993231 3.732392 3.746743 6 7 8 9 10 6 H 0.000000 7 H 1.821211 0.000000 8 H 2.420044 3.040268 0.000000 9 C 4.215486 3.423730 3.074662 0.000000 10 H 4.410763 4.042667 2.929550 1.084012 0.000000 11 H 5.226297 4.250791 3.993276 1.085039 1.752755 12 C 3.983894 2.966763 3.732452 1.507997 2.141814 13 C 3.525764 2.957368 3.746844 2.490729 2.687461 14 H 3.881700 3.253783 4.620319 3.475898 3.746446 15 H 3.253983 3.258777 3.254884 2.739709 2.545479 16 H 4.620253 3.254648 4.604383 2.207371 3.042159 11 12 13 14 15 11 H 0.000000 12 C 2.143503 0.000000 13 C 3.326408 1.315859 0.000000 14 H 4.214581 2.092753 1.073489 0.000000 15 H 3.707100 2.090366 1.071979 1.821184 0.000000 16 H 2.425593 1.076155 2.073507 2.420053 3.040257 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6943472 3.2751952 2.1925083 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2367227441 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) = -231.684109713 A.U. after 8 cycles Convg = 0.9787D-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 0.000211935 -0.001110060 0.001199468 2 1 -0.000261576 -0.000256642 0.000005115 3 1 -0.000305682 -0.000289086 0.000379340 4 6 0.001815722 0.001262551 0.000008303 5 6 0.006937322 0.000300881 0.000305177 6 1 0.001022038 0.000000742 -0.000100824 7 1 0.000526439 -0.000064584 0.000296232 8 1 0.000075901 0.000157777 0.000012694 9 6 -0.000211822 -0.001109728 -0.001202448 10 1 0.000261997 -0.000256274 -0.000003481 11 1 0.000305065 -0.000288161 -0.000379048 12 6 -0.001813839 0.001257989 -0.000011183 13 6 -0.006951681 0.000305721 -0.000286854 14 1 -0.001023070 -0.000000708 0.000101817 15 1 -0.000513310 -0.000066589 -0.000312076 16 1 -0.000075440 0.000156170 -0.000012232 ------------------------------------------------------------------- Cartesian Forces: Max 0.006951681 RMS 0.001553424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000090790 Magnitude of corrector gradient = 0.0109969692 Magnitude of analytic gradient = 0.0107624338 Magnitude of difference = 0.0027282110 Angle between gradients (degrees)= 14.3527 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 0.747375 1.198368 0.236719 2 1 0 0.768575 1.213473 1.320030 3 1 0 1.223474 2.105107 -0.118722 4 6 0 1.466771 -0.017519 -0.287402 5 6 0 1.472341 -1.182542 0.326095 6 1 0 1.940373 -2.048893 -0.102922 7 1 0 1.006247 -1.320236 1.282128 8 1 0 1.930670 0.080830 -1.253332 9 6 0 -0.747834 1.198077 -0.236710 10 1 0 -0.769036 1.213173 -1.320019 11 1 0 -1.224292 2.104629 0.118732 12 6 0 -1.466744 -0.018095 0.287412 13 6 0 -1.471907 -1.183098 -0.326114 14 1 0 -1.939580 -2.049649 0.102900 15 1 0 -1.005772 -1.320578 -1.282199 16 1 0 -1.930618 0.080037 1.253376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083623 0.000000 3 H 1.084060 1.752699 0.000000 4 C 1.506856 2.141649 2.143172 0.000000 5 C 2.490441 2.687765 3.326925 1.316696 0.000000 6 H 3.476105 3.747124 4.215438 2.093995 1.074093 7 H 2.739208 2.545114 3.707094 2.091072 1.072475 8 H 2.206656 3.042291 2.425936 1.076055 2.073828 9 C 1.568370 2.173286 2.173173 2.526800 3.303524 10 H 2.173282 3.055177 2.491737 2.753131 3.670546 11 H 2.173177 2.491745 2.459256 3.451127 4.256797 12 C 2.526791 2.753127 3.451116 2.989301 3.161590 13 C 3.303540 3.670573 4.256805 3.161630 3.015622 14 H 4.217494 4.411744 5.226474 3.985614 3.527449 15 H 3.424284 4.042439 4.249533 2.966657 2.957483 16 H 3.075045 2.928270 3.991473 3.731725 3.746210 6 7 8 9 10 6 H 0.000000 7 H 1.822607 0.000000 8 H 2.420591 3.040740 0.000000 9 C 4.217484 3.424262 3.075085 0.000000 10 H 4.411723 4.042395 2.928320 1.083622 0.000000 11 H 5.226469 4.249528 3.991504 1.084060 1.752699 12 C 3.985592 2.966599 3.731769 1.506854 2.141647 13 C 3.527474 2.957448 3.746303 2.490436 2.687748 14 H 3.885409 3.255844 4.621379 3.476107 3.747116 15 H 3.255903 3.259446 3.253839 2.739197 2.545067 16 H 4.621306 3.253732 4.603600 2.206660 3.042307 11 12 13 14 15 11 H 0.000000 12 C 2.143173 0.000000 13 C 3.326913 1.316691 0.000000 14 H 4.215438 2.093999 1.074095 0.000000 15 H 3.707074 2.091085 1.072512 1.822647 0.000000 16 H 2.425961 1.076056 2.073817 2.420587 3.040757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936894 3.2746729 2.1923194 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2156378653 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) = -231.684109652 A.U. after 8 cycles Convg = 0.7060D-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 -0.001464991 -0.001307491 0.000890700 2 1 -0.000079345 -0.000248336 0.000224753 3 1 0.000216264 0.000160746 0.000263467 4 6 0.002170481 -0.000012555 0.000460429 5 6 0.007071372 0.000974286 0.000043042 6 1 0.000662490 0.000337678 0.000045985 7 1 0.000723141 -0.000106598 -0.000029074 8 1 0.000137074 0.000204922 -0.000035207 9 6 0.001466430 -0.001308013 -0.000888790 10 1 0.000078694 -0.000248487 -0.000225795 11 1 -0.000215647 0.000160189 -0.000263317 12 6 -0.002172622 -0.000009563 -0.000455844 13 6 -0.007057170 0.000962336 -0.000069829 14 1 -0.000661535 0.000339376 -0.000047707 15 1 -0.000736825 -0.000105467 0.000052462 16 1 -0.000137812 0.000206979 0.000034726 ------------------------------------------------------------------- Cartesian Forces: Max 0.007071372 RMS 0.001605263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000062739 Magnitude of corrector gradient = 0.0107523334 Magnitude of analytic gradient = 0.0111215862 Magnitude of difference = 0.0022481536 Angle between gradients (degrees)= 11.6392 Pt 19 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746516 1.198504 0.236524 2 1 0 0.769189 1.213426 1.320181 3 1 0 1.225230 2.105062 -0.118212 4 6 0 1.466918 -0.017892 -0.287320 5 6 0 1.472439 -1.182292 0.325988 6 1 0 1.938618 -2.048850 -0.103451 7 1 0 1.006619 -1.320252 1.281851 8 1 0 1.930799 0.080741 -1.253332 9 6 0 -0.746975 1.198212 -0.236514 10 1 0 -0.769654 1.213121 -1.320172 11 1 0 -1.226043 2.104583 0.118222 12 6 0 -1.466890 -0.018467 0.287335 13 6 0 -1.472000 -1.182852 -0.326014 14 1 0 -1.937808 -2.049602 0.103435 15 1 0 -1.006253 -1.320594 -1.281911 16 1 0 -1.930742 0.079964 1.253383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083997 0.000000 3 H 1.084828 1.752702 0.000000 4 C 1.507651 2.141735 2.143349 0.000000 5 C 2.490614 2.687461 3.326429 1.316057 0.000000 6 H 3.475917 3.746563 4.214751 2.093107 1.073621 7 H 2.739433 2.545067 3.706851 2.090530 1.072238 8 H 2.207168 3.042249 2.425737 1.076147 2.073547 9 C 1.566615 2.173082 2.173928 2.526423 3.302879 10 H 2.173083 3.056060 2.493959 2.753985 3.670808 11 H 2.173928 2.493956 2.462649 3.452739 4.257760 12 C 2.526415 2.753976 3.452732 2.989559 3.161588 13 C 3.302896 3.670836 4.257771 3.161624 3.015764 14 H 4.215864 4.410857 5.226392 3.984055 3.525839 15 H 3.423990 4.042813 4.250745 2.966955 2.957767 16 H 3.074548 2.928963 3.992800 3.731948 3.746331 6 7 8 9 10 6 H 0.000000 7 H 1.821686 0.000000 8 H 2.420216 3.040402 0.000000 9 C 4.215866 3.423914 3.074595 0.000000 10 H 4.410850 4.042728 2.929027 1.083998 0.000000 11 H 5.226397 4.250683 3.992837 1.084828 1.752704 12 C 3.984050 2.966809 3.731996 1.507649 2.141734 13 C 3.525876 2.957645 3.746415 2.490610 2.687438 14 H 3.881943 3.254269 4.620097 3.475909 3.746545 15 H 3.254442 3.259530 3.254356 2.739428 2.545025 16 H 4.620043 3.254152 4.603815 2.207164 3.042261 11 12 13 14 15 11 H 0.000000 12 C 2.143350 0.000000 13 C 3.326420 1.316060 0.000000 14 H 4.214746 2.093106 1.073620 0.000000 15 H 3.706821 2.090515 1.072209 1.821656 0.000000 16 H 2.425752 1.076148 2.073558 2.420224 3.040388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6942068 3.2750934 2.1925262 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2309682029 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) = -231.684110746 A.U. after 8 cycles Convg = 0.6799D-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 -0.000224182 -0.001111139 0.001188373 2 1 -0.000240788 -0.000260714 0.000005875 3 1 -0.000221419 -0.000187482 0.000334098 4 6 0.001917292 0.000909234 0.000067980 5 6 0.006911249 0.000478325 0.000340201 6 1 0.000945527 0.000081040 -0.000064243 7 1 0.000613464 -0.000083784 0.000139313 8 1 0.000086816 0.000176300 0.000009486 9 6 0.000224040 -0.001110388 -0.001189487 10 1 0.000240920 -0.000260488 -0.000005276 11 1 0.000221481 -0.000187165 -0.000334039 12 6 -0.001916450 0.000904989 -0.000070846 13 6 -0.006925575 0.000482895 -0.000319576 14 1 -0.000946709 0.000079602 0.000065237 15 1 -0.000599911 -0.000086027 -0.000157364 16 1 -0.000085756 0.000174802 -0.000009735 ------------------------------------------------------------------- Cartesian Forces: Max 0.006925575 RMS 0.001542013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034744 Magnitude of corrector gradient = 0.0109221267 Magnitude of analytic gradient = 0.0106833780 Magnitude of difference = 0.0016166944 Angle between gradients (degrees)= 8.4889 Pt 19 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31349 NET REACTION COORDINATE UP TO THIS POINT = 5.96514 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745867 1.193450 0.241135 2 1 0 0.760789 1.201557 1.324721 3 1 0 1.220627 2.104253 -0.105643 4 6 0 1.474623 -0.015230 -0.286680 5 6 0 1.499720 -1.180094 0.327296 6 1 0 1.981864 -2.038963 -0.101889 7 1 0 1.037434 -1.324499 1.284167 8 1 0 1.935377 0.090152 -1.253473 9 6 0 -0.746323 1.193165 -0.241123 10 1 0 -0.761240 1.201278 -1.324706 11 1 0 -1.221445 2.103775 0.105664 12 6 0 -1.474607 -0.015808 0.286674 13 6 0 -1.499282 -1.180660 -0.327301 14 1 0 -1.981117 -2.039735 0.101843 15 1 0 -1.036777 -1.324858 -1.284200 16 1 0 -1.935390 0.089349 1.253480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083719 0.000000 3 H 1.084072 1.752784 0.000000 4 C 1.506845 2.141668 2.142311 0.000000 5 C 2.491872 2.685728 3.324494 1.317006 0.000000 6 H 3.477621 3.745292 4.212568 2.094501 1.074392 7 H 2.740984 2.541483 3.704250 2.091143 1.072456 8 H 2.205913 3.043348 2.425899 1.076145 2.074163 9 C 1.568185 2.173321 2.171941 2.528813 3.316650 10 H 2.173314 3.055493 2.495852 2.748904 3.675865 11 H 2.171949 2.495866 2.451196 3.451507 4.270557 12 C 2.528811 2.748912 3.451501 3.004446 3.194344 13 C 3.316657 3.675875 4.270560 3.194368 3.069611 14 H 4.231942 4.418083 5.240882 4.023892 3.592497 15 H 3.441851 4.052219 4.271260 3.002882 3.008603 16 H 3.071322 2.917441 3.983402 3.743156 3.777470 6 7 8 9 10 6 H 0.000000 7 H 1.823063 0.000000 8 H 2.421040 3.040913 0.000000 9 C 4.231907 3.441937 3.071320 0.000000 10 H 4.418038 4.052283 2.917434 1.083716 0.000000 11 H 5.240853 4.271354 3.983397 1.084072 1.752783 12 C 4.023845 3.003001 3.743164 1.506846 2.141667 13 C 3.592474 3.008729 3.777518 2.491871 2.685731 14 H 3.968215 3.319805 4.659638 3.477641 3.745305 15 H 3.319638 3.301342 3.291944 2.740951 2.541441 16 H 4.659572 3.292049 4.611686 2.205930 3.043363 11 12 13 14 15 11 H 0.000000 12 C 2.142310 0.000000 13 C 3.324480 1.316987 0.000000 14 H 4.212576 2.094515 1.074402 0.000000 15 H 3.704233 2.091160 1.072547 1.823168 0.000000 16 H 2.425925 1.076147 2.074121 2.421024 3.040937 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7147352 3.2122888 2.1698157 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7152022648 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) = -231.685132968 A.U. after 10 cycles Convg = 0.5015D-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 -0.002011821 -0.001185678 0.000796196 2 1 -0.000047425 -0.000239243 0.000165575 3 1 0.000336962 0.000169012 0.000280661 4 6 0.001999362 -0.000499110 0.000657615 5 6 0.006484737 0.001208425 -0.000446954 6 1 0.000326027 0.000506975 0.000049346 7 1 0.000573958 -0.000104989 0.000106702 8 1 0.000094668 0.000147682 -0.000009815 9 6 0.002014498 -0.001189977 -0.000791827 10 1 0.000046373 -0.000239602 -0.000167493 11 1 -0.000336156 0.000168848 -0.000280162 12 6 -0.002005765 -0.000483601 -0.000639305 13 6 -0.006443979 0.001175402 0.000374887 14 1 -0.000321180 0.000513638 -0.000053698 15 1 -0.000613074 -0.000102514 -0.000050053 16 1 -0.000097186 0.000154732 0.000008324 ------------------------------------------------------------------- Cartesian Forces: Max 0.006484737 RMS 0.001516905 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 0.743884 1.193650 0.241068 2 1 0 0.760820 1.200929 1.324993 3 1 0 1.223349 2.104090 -0.103954 4 6 0 1.474784 -0.015829 -0.286420 5 6 0 1.499893 -1.179601 0.326877 6 1 0 1.977741 -2.038656 -0.103920 7 1 0 1.037440 -1.324973 1.283509 8 1 0 1.935436 0.090077 -1.253296 9 6 0 -0.744338 1.193359 -0.241057 10 1 0 -0.761286 1.200631 -1.324985 11 1 0 -1.224154 2.103612 0.103969 12 6 0 -1.474761 -0.016404 0.286437 13 6 0 -1.499447 -1.180177 -0.326907 14 1 0 -1.976930 -2.039420 0.103899 15 1 0 -1.037101 -1.325341 -1.283535 16 1 0 -1.935405 0.089321 1.253337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084081 0.000000 3 H 1.085278 1.752576 0.000000 4 C 1.508410 2.141704 2.142562 0.000000 5 C 2.492235 2.685031 3.323360 1.315723 0.000000 6 H 3.476956 3.744009 4.210874 2.092391 1.073266 7 H 2.741591 2.541343 3.703794 2.090408 1.072446 8 H 2.206988 3.043237 2.425758 1.076228 2.073337 9 C 1.564369 2.172112 2.172561 2.527587 3.315126 10 H 2.172121 3.056009 2.499186 2.749255 3.675199 11 H 2.172556 2.499171 2.456319 3.453795 4.271956 12 C 2.527583 2.749241 3.453795 3.004660 3.194250 13 C 3.315144 3.675221 4.271971 3.194275 3.069768 14 H 4.227811 4.414318 5.239624 4.020149 3.588496 15 H 3.441168 4.052034 4.273411 3.003102 3.008489 16 H 3.069661 2.917266 3.984879 3.743167 3.777534 6 7 8 9 10 6 H 0.000000 7 H 1.821666 0.000000 8 H 2.419579 3.040419 0.000000 9 C 4.227818 3.441080 3.069699 0.000000 10 H 4.414323 4.051954 2.917325 1.084084 0.000000 11 H 5.239631 4.273326 3.984909 1.085278 1.752578 12 C 4.020155 3.002942 3.743202 1.508408 2.141705 13 C 3.588529 3.008355 3.777587 2.492234 2.685011 14 H 3.960127 3.314866 4.656538 3.476943 3.743986 15 H 3.315054 3.300520 3.292461 2.741590 2.541324 16 H 4.656516 3.292255 4.611575 2.206978 3.043240 11 12 13 14 15 11 H 0.000000 12 C 2.142561 0.000000 13 C 3.323358 1.315738 0.000000 14 H 4.210865 2.092387 1.073258 0.000000 15 H 3.703765 2.090376 1.072368 1.821582 0.000000 16 H 2.425756 1.076229 2.073368 2.419601 3.040384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7161397 3.2139132 2.1706396 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7655402774 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) = -231.685136677 A.U. after 9 cycles Convg = 0.2779D-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 0.000447260 -0.000989487 0.001216920 2 1 -0.000287363 -0.000244698 -0.000011214 3 1 -0.000369151 -0.000350587 0.000383505 4 6 0.001487459 0.001334987 -0.000016564 5 6 0.005872583 0.000262639 0.000429292 6 1 0.000985465 -0.000121166 -0.000161219 7 1 0.000559407 -0.000027404 0.000150126 8 1 0.000024404 0.000136488 0.000010228 9 6 -0.000447907 -0.000987286 -0.001220427 10 1 0.000288316 -0.000244335 0.000013576 11 1 0.000368557 -0.000349669 -0.000383631 12 6 -0.001485343 0.001320557 0.000004691 13 6 -0.005904202 0.000286468 -0.000369865 14 1 -0.000989379 -0.000126488 0.000165352 15 1 -0.000527451 -0.000032159 -0.000200344 16 1 -0.000022654 0.000132141 -0.000010425 ------------------------------------------------------------------- Cartesian Forces: Max 0.005904202 RMS 0.001345619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000130938 Magnitude of corrector gradient = 0.0098322978 Magnitude of analytic gradient = 0.0093227185 Magnitude of difference = 0.0031883725 Angle between gradients (degrees)= 18.9212 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 0.745411 1.193336 0.241425 2 1 0 0.759871 1.200844 1.324937 3 1 0 1.220837 2.104079 -0.104436 4 6 0 1.474477 -0.015184 -0.286513 5 6 0 1.499561 -1.179960 0.327034 6 1 0 1.980718 -2.038767 -0.103035 7 1 0 1.038055 -1.324504 1.284301 8 1 0 1.934650 0.090124 -1.253536 9 6 0 -0.745867 1.193048 -0.241414 10 1 0 -0.760325 1.200558 -1.324924 11 1 0 -1.221654 2.103601 0.104453 12 6 0 -1.474460 -0.015763 0.286511 13 6 0 -1.499122 -1.180528 -0.327042 14 1 0 -1.979965 -2.039534 0.102998 15 1 0 -1.037431 -1.324879 -1.284334 16 1 0 -1.934655 0.089331 1.253546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083635 0.000000 3 H 1.084021 1.752550 0.000000 4 C 1.506909 2.141531 2.142139 0.000000 5 C 2.491707 2.685364 3.323968 1.316728 0.000000 6 H 3.477230 3.744950 4.211958 2.093999 1.074254 7 H 2.740940 2.540949 3.703671 2.090990 1.072493 8 H 2.205963 3.043407 2.426102 1.076097 2.073793 9 C 1.567497 2.172732 2.171789 2.528198 3.316059 10 H 2.172727 3.054956 2.496186 2.747847 3.674631 11 H 2.171794 2.496196 2.451408 3.451264 4.270401 12 C 2.528197 2.747853 3.451260 3.004094 3.194025 13 C 3.316069 3.674645 4.270406 3.194050 3.069188 14 H 4.230637 4.415868 5.240009 4.022795 3.591122 15 H 3.442074 4.051897 4.271965 3.003437 3.008960 16 H 3.070175 2.915652 3.982519 3.742310 3.776687 6 7 8 9 10 6 H 0.000000 7 H 1.823044 0.000000 8 H 2.420321 3.040670 0.000000 9 C 4.230608 3.442129 3.070180 0.000000 10 H 4.415830 4.051933 2.915656 1.083632 0.000000 11 H 5.239986 4.272029 3.982522 1.084022 1.752549 12 C 4.022754 3.003518 3.742323 1.506909 2.141529 13 C 3.591106 3.009057 3.776736 2.491703 2.685360 14 H 3.966039 3.318914 4.658309 3.477241 3.744954 15 H 3.318785 3.302352 3.291876 2.740921 2.540919 16 H 4.658247 3.291942 4.610530 2.205973 3.043417 11 12 13 14 15 11 H 0.000000 12 C 2.142139 0.000000 13 C 3.323955 1.316713 0.000000 14 H 4.211960 2.094007 1.074262 0.000000 15 H 3.703666 2.091012 1.072568 1.823128 0.000000 16 H 2.426122 1.076096 2.073762 2.420306 3.040697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156830 3.2133721 2.1704950 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7453375768 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) = -231.685135748 A.U. after 8 cycles Convg = 0.8919D-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 -0.001694716 -0.001217796 0.000878581 2 1 -0.000040175 -0.000235947 0.000242143 3 1 0.000307627 0.000227214 0.000248140 4 6 0.001897644 -0.000218605 0.000509639 5 6 0.006453321 0.000971619 -0.000243616 6 1 0.000409067 0.000412265 0.000058205 7 1 0.000562922 -0.000115283 0.000072270 8 1 0.000104532 0.000179131 -0.000049685 9 6 0.001697123 -0.001219543 -0.000874757 10 1 0.000039466 -0.000236211 -0.000243945 11 1 -0.000306885 0.000226291 -0.000247988 12 6 -0.001901691 -0.000205573 -0.000497513 13 6 -0.006420238 0.000943131 0.000186111 14 1 -0.000405403 0.000416983 -0.000061892 15 1 -0.000595202 -0.000111798 -0.000025043 16 1 -0.000107393 0.000184124 0.000049349 ------------------------------------------------------------------- Cartesian Forces: Max 0.006453321 RMS 0.001478972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000106854 Magnitude of corrector gradient = 0.0094593525 Magnitude of analytic gradient = 0.0102466188 Magnitude of difference = 0.0028586191 Angle between gradients (degrees)= 16.0454 Pt 20 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744230 1.193585 0.241196 2 1 0 0.760770 1.200756 1.325133 3 1 0 1.223265 2.104056 -0.103684 4 6 0 1.474646 -0.015696 -0.286426 5 6 0 1.499824 -1.179659 0.326918 6 1 0 1.977913 -2.038798 -0.103828 7 1 0 1.037627 -1.324650 1.283888 8 1 0 1.934919 0.089978 -1.253499 9 6 0 -0.744684 1.193294 -0.241184 10 1 0 -0.761230 1.200462 -1.325123 11 1 0 -1.224074 2.103578 0.103699 12 6 0 -1.474626 -0.016271 0.286438 13 6 0 -1.499375 -1.180234 -0.326943 14 1 0 -1.977115 -2.039561 0.103803 15 1 0 -1.037243 -1.325017 -1.283910 16 1 0 -1.934909 0.089219 1.253528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084087 0.000000 3 H 1.085069 1.752532 0.000000 4 C 1.508063 2.141612 2.142414 0.000000 5 C 2.492099 2.684961 3.323355 1.315916 0.000000 6 H 3.476969 3.744073 4.211025 2.092740 1.073420 7 H 2.741313 2.540872 3.703490 2.090510 1.072586 8 H 2.206762 3.043320 2.425909 1.076219 2.073404 9 C 1.565106 2.172509 2.172837 2.527673 3.315338 10 H 2.172513 3.056197 2.499323 2.749013 3.675129 11 H 2.172835 2.499319 2.456110 3.453492 4.271895 12 C 2.527671 2.749006 3.453491 3.004393 3.194129 13 C 3.315352 3.675150 4.271906 3.194150 3.069646 14 H 4.228218 4.414444 5.239756 4.020318 3.588636 15 H 3.441359 4.052096 4.273333 3.003145 3.008754 16 H 3.069564 2.916732 3.984426 3.742664 3.777042 6 7 8 9 10 6 H 0.000000 7 H 1.822060 0.000000 8 H 2.419769 3.040500 0.000000 9 C 4.228218 3.441297 3.069586 0.000000 10 H 4.414439 4.052038 2.916765 1.084089 0.000000 11 H 5.239758 4.273275 3.984445 1.085069 1.752534 12 C 4.020317 3.003027 3.742685 1.508061 2.141612 13 C 3.588656 3.008656 3.777079 2.492097 2.684946 14 H 3.960474 3.315474 4.656309 3.476961 3.744056 15 H 3.315606 3.301313 3.291942 2.741306 2.540851 16 H 4.656292 3.291795 4.610938 2.206758 3.043324 11 12 13 14 15 11 H 0.000000 12 C 2.142412 0.000000 13 C 3.323351 1.315925 0.000000 14 H 4.211018 2.092738 1.073415 0.000000 15 H 3.703461 2.090481 1.072527 1.821998 0.000000 16 H 2.425909 1.076221 2.073425 2.419784 3.040470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7160218 3.2138957 2.1706988 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7612657744 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) = -231.685137708 A.U. after 8 cycles Convg = 0.8227D-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 0.000017179 -0.000991143 0.001219117 2 1 -0.000271140 -0.000246352 -0.000022834 3 1 -0.000287765 -0.000249730 0.000338240 4 6 0.001586517 0.000995512 0.000037418 5 6 0.005901947 0.000422841 0.000402654 6 1 0.000895934 -0.000030574 -0.000122458 7 1 0.000609611 -0.000049851 0.000053122 8 1 0.000037298 0.000150516 0.000008006 9 6 -0.000017729 -0.000989728 -0.001220466 10 1 0.000271538 -0.000246159 0.000023833 11 1 0.000287891 -0.000249174 -0.000338378 12 6 -0.001586163 0.000986192 -0.000044457 13 6 -0.005925755 0.000438006 -0.000359656 14 1 -0.000898306 -0.000033892 0.000125301 15 1 -0.000585707 -0.000054151 -0.000090812 16 1 -0.000035351 0.000147687 -0.000008631 ------------------------------------------------------------------- Cartesian Forces: Max 0.005925755 RMS 0.001336643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065691 Magnitude of corrector gradient = 0.0097462573 Magnitude of analytic gradient = 0.0092605320 Magnitude of difference = 0.0021649917 Angle between gradients (degrees)= 12.7504 Pt 20 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 0.745090 1.193384 0.241343 2 1 0 0.759898 1.200863 1.324922 3 1 0 1.221203 2.104015 -0.104329 4 6 0 1.474487 -0.015296 -0.286492 5 6 0 1.499588 -1.179880 0.327013 6 1 0 1.979866 -2.038865 -0.103292 7 1 0 1.038234 -1.324440 1.284340 8 1 0 1.934495 0.089996 -1.253633 9 6 0 -0.745546 1.193095 -0.241332 10 1 0 -0.760357 1.200575 -1.324910 11 1 0 -1.222014 2.103538 0.104346 12 6 0 -1.474470 -0.015874 0.286493 13 6 0 -1.499148 -1.180449 -0.327025 14 1 0 -1.979105 -2.039631 0.103257 15 1 0 -1.037649 -1.324817 -1.284372 16 1 0 -1.934492 0.089210 1.253648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083706 0.000000 3 H 1.084168 1.752497 0.000000 4 C 1.507162 2.141574 2.142152 0.000000 5 C 2.491784 2.685312 3.323781 1.316539 0.000000 6 H 3.477195 3.744858 4.211773 2.093753 1.074098 7 H 2.741025 2.540920 3.703537 2.090858 1.072483 8 H 2.206151 3.043461 2.426100 1.076130 2.073685 9 C 1.566835 2.172458 2.171783 2.528002 3.315818 10 H 2.172458 3.054961 2.496518 2.747942 3.674611 11 H 2.171784 2.496518 2.452111 3.451569 4.270541 12 C 2.528001 2.747941 3.451568 3.004107 3.193989 13 C 3.315831 3.674625 4.270551 3.194015 3.069231 14 H 4.229976 4.415361 5.239739 4.022081 3.590340 15 H 3.441991 4.051993 4.272212 3.003571 3.009176 16 H 3.069873 2.915577 3.982706 3.742204 3.776526 6 7 8 9 10 6 H 0.000000 7 H 1.822800 0.000000 8 H 2.420205 3.040596 0.000000 9 C 4.229952 3.442024 3.069886 0.000000 10 H 4.415331 4.052014 2.915595 1.083706 0.000000 11 H 5.239719 4.272252 3.982713 1.084168 1.752496 12 C 4.022047 3.003618 3.742223 1.507162 2.141571 13 C 3.590331 3.009242 3.776577 2.491781 2.685305 14 H 3.964356 3.318251 4.657545 3.477202 3.744856 15 H 3.318165 3.302661 3.291850 2.741010 2.540893 16 H 4.657488 3.291876 4.610371 2.206155 3.043466 11 12 13 14 15 11 H 0.000000 12 C 2.142153 0.000000 13 C 3.323771 1.316529 0.000000 14 H 4.211774 2.093759 1.074102 0.000000 15 H 3.703531 2.090875 1.072537 1.822858 0.000000 16 H 2.426115 1.076128 2.073665 2.420198 3.040616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7157840 3.2136800 2.1706460 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7533122952 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) = -231.685137097 A.U. after 8 cycles Convg = 0.7750D-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 -0.001293825 -0.001211564 0.000983028 2 1 -0.000068862 -0.000240080 0.000206382 3 1 0.000211569 0.000170005 0.000257042 4 6 0.001812811 0.000048845 0.000387732 5 6 0.006361089 0.000826846 -0.000112361 6 1 0.000514073 0.000335391 0.000025865 7 1 0.000551882 -0.000104578 0.000084458 8 1 0.000087803 0.000177230 -0.000033495 9 6 0.001296329 -0.001212975 -0.000981718 10 1 0.000068785 -0.000240077 -0.000206703 11 1 -0.000211788 0.000169890 -0.000256743 12 6 -0.001815458 0.000055967 -0.000380853 13 6 -0.006336948 0.000808493 0.000073016 14 1 -0.000511868 0.000338025 -0.000028055 15 1 -0.000574995 -0.000102012 -0.000051430 16 1 -0.000090597 0.000180595 0.000033833 ------------------------------------------------------------------- Cartesian Forces: Max 0.006361089 RMS 0.001436684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044248 Magnitude of corrector gradient = 0.0094229786 Magnitude of analytic gradient = 0.0099536395 Magnitude of difference = 0.0017637559 Angle between gradients (degrees)= 9.9637 Pt 20 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 0.744446 1.193550 0.241241 2 1 0 0.760682 1.200818 1.325116 3 1 0 1.222930 2.104041 -0.103809 4 6 0 1.474592 -0.015619 -0.286438 5 6 0 1.499783 -1.179703 0.326959 6 1 0 1.978081 -2.038909 -0.103754 7 1 0 1.037691 -1.324509 1.284080 8 1 0 1.934706 0.089889 -1.253590 9 6 0 -0.744901 1.193260 -0.241229 10 1 0 -0.761139 1.200525 -1.325105 11 1 0 -1.223743 2.103562 0.103823 12 6 0 -1.474572 -0.016195 0.286448 13 6 0 -1.499335 -1.180276 -0.326982 14 1 0 -1.977290 -2.039672 0.103726 15 1 0 -1.037272 -1.324877 -1.284103 16 1 0 -1.934702 0.089125 1.253615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084022 0.000000 3 H 1.084896 1.752515 0.000000 4 C 1.507861 2.141610 2.142345 0.000000 5 C 2.492029 2.685045 3.323429 1.316048 0.000000 6 H 3.477019 3.744270 4.211209 2.092983 1.073554 7 H 2.741190 2.540806 3.703444 2.090599 1.072651 8 H 2.206650 3.043390 2.425991 1.076206 2.073440 9 C 1.565545 2.172620 2.172732 2.527762 3.315478 10 H 2.172619 3.056078 2.498887 2.748878 3.675128 11 H 2.172734 2.498889 2.455467 3.453149 4.271675 12 C 2.527760 2.748876 3.453146 3.004292 3.194085 13 C 3.315491 3.675149 4.271682 3.194106 3.069584 14 H 4.228532 4.414642 5.239736 4.020511 3.588790 15 H 3.441462 4.052135 4.273064 3.003157 3.008860 16 H 3.069607 2.916516 3.984108 3.742461 3.776811 6 7 8 9 10 6 H 0.000000 7 H 1.822302 0.000000 8 H 2.419872 3.040547 0.000000 9 C 4.228527 3.441418 3.069625 0.000000 10 H 4.414630 4.052090 2.916541 1.084022 0.000000 11 H 5.239735 4.273027 3.984125 1.084897 1.752516 12 C 4.020503 3.003069 3.742479 1.507860 2.141610 13 C 3.588803 3.008792 3.776846 2.492027 2.685032 14 H 3.960809 3.315842 4.656292 3.477013 3.744256 15 H 3.315934 3.301672 3.291678 2.741182 2.540784 16 H 4.656269 3.291566 4.610683 2.206648 3.043395 11 12 13 14 15 11 H 0.000000 12 C 2.142344 0.000000 13 C 3.323423 1.316053 0.000000 14 H 4.211202 2.092981 1.073551 0.000000 15 H 3.703418 2.090576 1.072610 1.822261 0.000000 16 H 2.425992 1.076208 2.073453 2.419883 3.040525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7158885 3.2138606 2.1706987 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7582900362 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) = -231.685137677 A.U. after 8 cycles Convg = 0.6304D-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 -0.000270735 -0.001020326 0.001161204 2 1 -0.000239079 -0.000249396 0.000014119 3 1 -0.000196089 -0.000168583 0.000319953 4 6 0.001644696 0.000781055 0.000100606 5 6 0.005937770 0.000509516 0.000350768 6 1 0.000828136 0.000046947 -0.000088011 7 1 0.000634598 -0.000060322 0.000007190 8 1 0.000045898 0.000162672 0.000002385 9 6 0.000270249 -0.001019080 -0.001160892 10 1 0.000239130 -0.000249374 -0.000014156 11 1 0.000196845 -0.000168674 -0.000320162 12 6 -0.001645095 0.000775873 -0.000104456 13 6 -0.005953808 0.000517439 -0.000322257 14 1 -0.000829514 0.000044892 0.000089846 15 1 -0.000618539 -0.000063594 -0.000033019 16 1 -0.000044462 0.000160955 -0.000003119 ------------------------------------------------------------------- Cartesian Forces: Max 0.005953808 RMS 0.001337350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026353 Magnitude of corrector gradient = 0.0096320413 Magnitude of analytic gradient = 0.0092654301 Magnitude of difference = 0.0013288211 Angle between gradients (degrees)= 7.7524 Pt 20 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: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31270 NET REACTION COORDINATE UP TO THIS POINT = 6.27784 # OF POINTS ALONG THE PATH = 20 # 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 -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31432 3 -0.00465 0.62851 4 -0.00964 0.94270 5 -0.01551 1.25689 6 -0.02166 1.57108 7 -0.02767 1.88525 8 -0.03324 2.19936 9 -0.03822 2.51337 10 -0.04255 2.82724 11 -0.04629 3.14106 12 -0.04954 3.45498 13 -0.05239 3.76906 14 -0.05490 4.08325 15 -0.05711 4.39749 16 -0.05907 4.71170 17 -0.06078 5.02539 18 -0.06229 5.33821 19 -0.06362 5.65165 20 -0.06479 5.96514 21 -0.06582 6.27784 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 37 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744446 1.193550 0.241241 2 1 0 0.760682 1.200818 1.325116 3 1 0 1.222930 2.104041 -0.103809 4 6 0 1.474592 -0.015619 -0.286438 5 6 0 1.499783 -1.179703 0.326959 6 1 0 1.978081 -2.038909 -0.103754 7 1 0 1.037691 -1.324509 1.284080 8 1 0 1.934706 0.089889 -1.253590 9 6 0 -0.744901 1.193260 -0.241229 10 1 0 -0.761139 1.200525 -1.325105 11 1 0 -1.223743 2.103562 0.103823 12 6 0 -1.474572 -0.016195 0.286448 13 6 0 -1.499335 -1.180276 -0.326982 14 1 0 -1.977290 -2.039672 0.103726 15 1 0 -1.037272 -1.324877 -1.284103 16 1 0 -1.934702 0.089125 1.253615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084022 0.000000 3 H 1.084896 1.752515 0.000000 4 C 1.507861 2.141610 2.142345 0.000000 5 C 2.492029 2.685045 3.323429 1.316048 0.000000 6 H 3.477019 3.744270 4.211209 2.092983 1.073554 7 H 2.741190 2.540806 3.703444 2.090599 1.072651 8 H 2.206650 3.043390 2.425991 1.076206 2.073440 9 C 1.565545 2.172620 2.172732 2.527762 3.315478 10 H 2.172619 3.056078 2.498887 2.748878 3.675128 11 H 2.172734 2.498889 2.455467 3.453149 4.271675 12 C 2.527760 2.748876 3.453146 3.004292 3.194085 13 C 3.315491 3.675149 4.271682 3.194106 3.069584 14 H 4.228532 4.414642 5.239736 4.020511 3.588790 15 H 3.441462 4.052135 4.273064 3.003157 3.008860 16 H 3.069607 2.916516 3.984108 3.742461 3.776811 6 7 8 9 10 6 H 0.000000 7 H 1.822302 0.000000 8 H 2.419872 3.040547 0.000000 9 C 4.228527 3.441418 3.069625 0.000000 10 H 4.414630 4.052090 2.916541 1.084022 0.000000 11 H 5.239735 4.273027 3.984125 1.084897 1.752516 12 C 4.020503 3.003069 3.742479 1.507860 2.141610 13 C 3.588803 3.008792 3.776846 2.492027 2.685032 14 H 3.960809 3.315842 4.656292 3.477013 3.744256 15 H 3.315934 3.301672 3.291678 2.741182 2.540784 16 H 4.656269 3.291566 4.610683 2.206648 3.043395 11 12 13 14 15 11 H 0.000000 12 C 2.142344 0.000000 13 C 3.323423 1.316053 0.000000 14 H 4.211202 2.092981 1.073551 0.000000 15 H 3.703418 2.090576 1.072610 1.822261 0.000000 16 H 2.425992 1.076208 2.073453 2.419883 3.040525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7158885 3.2138606 2.1706987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16658 -11.16647 -11.16360 -11.16347 -11.15239 Alpha occ. eigenvalues -- -11.15203 -1.09904 -1.04033 -0.97374 -0.86485 Alpha occ. eigenvalues -- -0.75561 -0.74744 -0.65522 -0.63529 -0.60008 Alpha occ. eigenvalues -- -0.57601 -0.55467 -0.51697 -0.51222 -0.46624 Alpha occ. eigenvalues -- -0.46353 -0.36238 -0.34422 Alpha virt. eigenvalues -- 0.18635 0.19371 0.29135 0.29333 0.31314 Alpha virt. eigenvalues -- 0.33013 0.33153 0.36229 0.36449 0.37630 Alpha virt. eigenvalues -- 0.38541 0.38948 0.44620 0.50454 0.52826 Alpha virt. eigenvalues -- 0.58826 0.59974 0.86481 0.87314 0.92761 Alpha virt. eigenvalues -- 0.93076 0.96622 1.02740 1.04667 1.04735 Alpha virt. eigenvalues -- 1.07430 1.08831 1.11861 1.13549 1.18289 Alpha virt. eigenvalues -- 1.20024 1.23252 1.29829 1.31521 1.34627 Alpha virt. eigenvalues -- 1.35015 1.37463 1.39553 1.40885 1.45254 Alpha virt. eigenvalues -- 1.45390 1.53515 1.56985 1.62152 1.68849 Alpha virt. eigenvalues -- 1.76016 1.82386 1.97723 2.14553 2.35385 Alpha virt. eigenvalues -- 2.53180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449127 0.391680 0.387729 0.281343 -0.088241 0.002583 2 H 0.391680 0.496851 -0.023626 -0.047840 0.000432 0.000023 3 H 0.387729 -0.023626 0.501475 -0.043151 0.002663 -0.000054 4 C 0.281343 -0.047840 -0.043151 5.301723 0.538295 -0.050894 5 C -0.088241 0.000432 0.002663 0.538295 5.195416 0.395509 6 H 0.002583 0.000023 -0.000054 -0.050894 0.395509 0.471636 7 H -0.002155 0.001823 0.000036 -0.053559 0.399948 -0.021940 8 H -0.038230 0.002086 -0.001963 0.402356 -0.042356 -0.002194 9 C 0.242271 -0.042367 -0.040750 -0.093723 -0.000474 -0.000058 10 H -0.042367 0.002862 -0.001243 -0.001543 0.000323 0.000000 11 H -0.040751 -0.001243 -0.001217 0.003857 -0.000046 0.000001 12 C -0.093724 -0.001543 0.003857 -0.010054 -0.004133 0.000059 13 C -0.000474 0.000323 -0.000046 -0.004132 -0.006198 0.000350 14 H -0.000058 0.000000 0.000001 0.000059 0.000350 -0.000005 15 H -0.000032 0.000024 -0.000001 0.000887 0.000680 0.000042 16 H 0.001115 0.000723 -0.000042 0.000082 -0.000020 0.000000 7 8 9 10 11 12 1 C -0.002155 -0.038230 0.242271 -0.042367 -0.040751 -0.093724 2 H 0.001823 0.002086 -0.042367 0.002862 -0.001243 -0.001543 3 H 0.000036 -0.001963 -0.040750 -0.001243 -0.001217 0.003857 4 C -0.053559 0.402356 -0.093723 -0.001543 0.003857 -0.010054 5 C 0.399948 -0.042356 -0.000474 0.000323 -0.000046 -0.004133 6 H -0.021940 -0.002194 -0.000058 0.000000 0.000001 0.000059 7 H 0.463448 0.002285 -0.000032 0.000024 -0.000001 0.000887 8 H 0.002285 0.459837 0.001116 0.000723 -0.000042 0.000082 9 C -0.000032 0.001116 5.449128 0.391680 0.387729 0.281343 10 H 0.000024 0.000723 0.391680 0.496852 -0.023626 -0.047840 11 H -0.000001 -0.000042 0.387729 -0.023626 0.501476 -0.043151 12 C 0.000887 0.000082 0.281343 -0.047840 -0.043151 5.301720 13 C 0.000680 -0.000020 -0.088243 0.000432 0.002663 0.538302 14 H 0.000042 0.000000 0.002583 0.000023 -0.000054 -0.050893 15 H 0.000061 0.000083 -0.002155 0.001823 0.000036 -0.053559 16 H 0.000083 0.000003 -0.038231 0.002086 -0.001963 0.402356 13 14 15 16 1 C -0.000474 -0.000058 -0.000032 0.001115 2 H 0.000323 0.000000 0.000024 0.000723 3 H -0.000046 0.000001 -0.000001 -0.000042 4 C -0.004132 0.000059 0.000887 0.000082 5 C -0.006198 0.000350 0.000680 -0.000020 6 H 0.000350 -0.000005 0.000042 0.000000 7 H 0.000680 0.000042 0.000061 0.000083 8 H -0.000020 0.000000 0.000083 0.000003 9 C -0.088243 0.002583 -0.002155 -0.038231 10 H 0.000432 0.000023 0.001823 0.002086 11 H 0.002663 -0.000054 0.000036 -0.001963 12 C 0.538302 -0.050893 -0.053559 0.402356 13 C 5.195408 0.395508 0.399950 -0.042354 14 H 0.395508 0.471639 -0.021942 -0.002194 15 H 0.399950 -0.021942 0.463439 0.002285 16 H -0.042354 -0.002194 0.002285 0.459837 Mulliken atomic charges: 1 1 C -0.449817 2 H 0.219794 3 H 0.216332 4 C -0.223707 5 C -0.392148 6 H 0.204941 7 H 0.208372 8 H 0.216233 9 C -0.449817 10 H 0.219793 11 H 0.216332 12 C -0.223709 13 C -0.392149 14 H 0.204940 15 H 0.208378 16 H 0.216233 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013692 4 C -0.007474 5 C 0.021165 9 C -0.013693 12 C -0.007476 13 C 0.021169 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.956620 2 H 0.395484 3 H 0.508199 4 C -0.481145 5 C -0.851323 6 H 0.568211 7 H 0.322993 8 H 0.494199 9 C -0.956615 10 H 0.395482 11 H 0.508197 12 C -0.481146 13 C -0.851333 14 H 0.568203 15 H 0.323016 16 H 0.494198 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052937 2 H 0.000000 3 H 0.000000 4 C 0.013054 5 C 0.039881 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.052935 10 H 0.000000 11 H 0.000000 12 C 0.013052 13 C 0.039886 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 628.2687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1997 Z= 0.0000 Tot= 0.1997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2824 YY= -36.7403 ZZ= -37.4428 XY= -0.0010 XZ= -2.4361 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4605 YY= 2.0815 ZZ= 1.3790 XY= -0.0010 XZ= -2.4361 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -2.5067 ZZZ= -0.0002 XYY= -0.0001 XXY= -1.3826 XXZ= -0.0003 XZZ= -0.0003 YZZ= -0.2507 YYZ= -0.0002 XYZ= -0.1119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.2522 YYYY= -306.1568 ZZZZ= -90.0200 XXXY= -0.0268 XXXZ= -25.0078 YYYX= -0.0099 YYYZ= -0.0031 ZZZX= -9.4577 ZZZY= -0.0023 XXYY= -118.4387 XXZZ= -89.7376 YYZZ= -68.6703 XXYZ= -0.0028 YYXZ= -4.6978 ZZXY= -0.0039 N-N= 2.257582900362D+02 E-N=-9.899321433786D+02 KE= 2.313100780775D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.288 -0.005 62.236 -6.283 -0.001 46.006 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270735 -0.001020326 0.001161204 2 1 -0.000239079 -0.000249396 0.000014119 3 1 -0.000196089 -0.000168583 0.000319953 4 6 0.001644696 0.000781055 0.000100606 5 6 0.005937770 0.000509516 0.000350768 6 1 0.000828136 0.000046947 -0.000088011 7 1 0.000634598 -0.000060322 0.000007190 8 1 0.000045898 0.000162672 0.000002385 9 6 0.000270249 -0.001019080 -0.001160892 10 1 0.000239130 -0.000249374 -0.000014156 11 1 0.000196845 -0.000168674 -0.000320162 12 6 -0.001645095 0.000775873 -0.000104456 13 6 -0.005953808 0.000517439 -0.000322257 14 1 -0.000829514 0.000044892 0.000089846 15 1 -0.000618539 -0.000063594 -0.000033019 16 1 -0.000044462 0.000160955 -0.000003119 ------------------------------------------------------------------- Cartesian Forces: Max 0.005953808 RMS 0.001337350 This type of calculation cannot be archived. FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 09:57:57 2011.