Entering Link 1 = C:\G09W\l1.exe PID= 3036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 07-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\chairbernyirc.chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ----------------------- chairberny irc analysis ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97756 1.20583 0.25664 C -1.41247 -0.00058 -0.2777 H -1.30145 2.12534 -0.19873 H -0.82301 1.2778 1.31732 H -1.80436 -0.00095 -1.27964 C -0.97635 -1.20649 0.25697 H -0.82196 -1.27791 1.31759 H -1.29974 -2.12642 -0.19791 C 0.97655 1.20654 -0.2566 C 1.41237 0.00047 0.27768 H 1.30006 2.12628 0.19852 H 0.82237 1.27822 -1.31719 H 1.80419 0.00045 1.27965 C 0.97742 -1.2058 -0.25699 H 0.82296 -1.27715 -1.31772 H 1.30116 -2.12546 0.19815 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 DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977557 1.205834 0.256637 2 6 0 -1.412468 -0.000583 -0.277705 3 1 0 -1.301451 2.125343 -0.198727 4 1 0 -0.823012 1.277800 1.317316 5 1 0 -1.804359 -0.000951 -1.279644 6 6 0 -0.976350 -1.206495 0.256971 7 1 0 -0.821963 -1.277907 1.317586 8 1 0 -1.299739 -2.126418 -0.197906 9 6 0 0.976549 1.206540 -0.256596 10 6 0 1.412373 0.000467 0.277676 11 1 0 1.300063 2.126281 0.198522 12 1 0 0.822372 1.278218 -1.317192 13 1 0 1.804189 0.000446 1.279650 14 6 0 0.977417 -1.205797 -0.256989 15 1 0 0.822955 -1.277148 -1.317718 16 1 0 1.301161 -2.125456 0.198150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389284 0.000000 3 H 1.075993 2.130287 0.000000 4 H 1.074292 2.127395 1.801560 0.000000 5 H 2.121342 1.075854 2.437709 3.056542 0.000000 6 C 2.412329 1.389352 3.378534 2.705469 2.121349 7 H 2.705327 2.127253 3.756491 2.555707 3.056358 8 H 3.378508 2.130317 4.251761 3.756576 2.437706 9 C 2.020380 2.676750 2.456996 2.391797 3.199705 10 C 2.676774 2.878919 3.479497 2.776576 3.573879 11 H 2.457265 3.479679 2.631669 2.545401 4.043208 12 H 2.392054 2.776757 2.545428 3.106110 2.921884 13 H 3.199629 3.573827 4.042992 2.921513 4.423982 14 C 3.146697 2.676662 4.036475 3.447932 3.199337 15 H 3.447555 2.776394 4.164395 4.022483 2.921115 16 H 4.036517 3.479268 5.000039 4.164949 4.042482 6 7 8 9 10 6 C 0.000000 7 H 1.074169 0.000000 8 H 1.075989 1.801376 0.000000 9 C 3.146474 3.447487 4.036525 0.000000 10 C 2.676411 2.776312 3.479276 1.389245 0.000000 11 H 4.036442 4.164588 5.000157 1.075973 2.130250 12 H 3.447780 4.022396 4.165057 1.074137 2.127052 13 H 3.199058 2.921010 4.042412 2.121251 1.075859 14 C 2.020237 2.392123 2.456923 2.412338 1.389290 15 H 2.392099 3.106539 2.545795 2.705231 2.127203 16 H 2.456625 2.545414 2.630883 3.378515 2.130314 11 12 13 14 15 11 H 0.000000 12 H 1.801329 0.000000 13 H 2.437653 3.056183 0.000000 14 C 3.378511 2.705255 2.121282 0.000000 15 H 3.756320 2.555366 3.056368 1.074289 0.000000 16 H 4.251737 3.756394 2.437650 1.075981 1.801712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5907160 4.0341972 2.4718665 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7651430512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687208. SCF Done: E(RHF) = -231.619322368 A.U. after 11 cycles Convg = 0.3261D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-01 2.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.08D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.26D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03223 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74767 -0.65472 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57220 -0.52890 -0.50793 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20681 0.28004 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34110 0.37757 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38828 0.41865 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57353 0.88005 0.88844 0.89368 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98263 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07489 1.09158 1.12131 1.14695 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28947 1.29575 1.31546 1.33181 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40631 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45982 1.48873 1.61263 1.62752 1.67678 Alpha virt. eigenvalues -- 1.77718 1.95847 2.00063 2.28238 2.30831 Alpha virt. eigenvalues -- 2.75441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373176 0.438518 0.387643 0.397089 -0.042362 -0.112867 2 C 0.438518 5.303750 -0.044467 -0.049720 0.407682 0.438433 3 H 0.387643 -0.044467 0.471723 -0.024070 -0.002375 0.003384 4 H 0.397089 -0.049720 -0.024070 0.474384 0.002273 0.000556 5 H -0.042362 0.407682 -0.002375 0.002273 0.468707 -0.042366 6 C -0.112867 0.438433 0.003384 0.000556 -0.042366 5.373265 7 H 0.000556 -0.049732 -0.000042 0.001855 0.002274 0.397084 8 H 0.003385 -0.044455 -0.000062 -0.000042 -0.002376 0.387636 9 C 0.093215 -0.055821 -0.010549 -0.021032 0.000217 -0.018453 10 C -0.055814 -0.052669 0.001084 -0.006396 0.000010 -0.055863 11 H -0.010543 0.001083 -0.000292 -0.000564 -0.000016 0.000187 12 H -0.021010 -0.006390 -0.000564 0.000961 0.000398 0.000461 13 H 0.000216 0.000010 -0.000016 0.000398 0.000004 0.000216 14 C -0.018444 -0.055835 0.000187 0.000461 0.000216 0.093334 15 H 0.000461 -0.006393 -0.000011 -0.000005 0.000399 -0.021016 16 H 0.000187 0.001084 0.000000 -0.000011 -0.000016 -0.010571 7 8 9 10 11 12 1 C 0.000556 0.003385 0.093215 -0.055814 -0.010543 -0.021010 2 C -0.049732 -0.044455 -0.055821 -0.052669 0.001083 -0.006390 3 H -0.000042 -0.000062 -0.010549 0.001084 -0.000292 -0.000564 4 H 0.001855 -0.000042 -0.021032 -0.006396 -0.000564 0.000961 5 H 0.002274 -0.002376 0.000217 0.000010 -0.000016 0.000398 6 C 0.397084 0.387636 -0.018453 -0.055863 0.000187 0.000461 7 H 0.474395 -0.024081 0.000461 -0.006395 -0.000011 -0.000005 8 H -0.024081 0.471738 0.000187 0.001085 0.000000 -0.000011 9 C 0.000461 0.000187 5.373242 0.438511 0.387656 0.397095 10 C -0.006395 0.001085 0.438511 5.303824 -0.044460 -0.049764 11 H -0.000011 0.000000 0.387656 -0.044460 0.471730 -0.024085 12 H -0.000005 -0.000011 0.397095 -0.049764 -0.024085 0.474411 13 H 0.000399 -0.000016 -0.042373 0.407676 -0.002378 0.002276 14 C -0.021015 -0.010561 -0.112854 0.438401 0.003384 0.000554 15 H 0.000960 -0.000563 0.000558 -0.049756 -0.000042 0.001857 16 H -0.000563 -0.000293 0.003383 -0.044461 -0.000062 -0.000042 13 14 15 16 1 C 0.000216 -0.018444 0.000461 0.000187 2 C 0.000010 -0.055835 -0.006393 0.001084 3 H -0.000016 0.000187 -0.000011 0.000000 4 H 0.000398 0.000461 -0.000005 -0.000011 5 H 0.000004 0.000216 0.000399 -0.000016 6 C 0.000216 0.093334 -0.021016 -0.010571 7 H 0.000399 -0.021015 0.000960 -0.000563 8 H -0.000016 -0.010561 -0.000563 -0.000293 9 C -0.042373 -0.112854 0.000558 0.003383 10 C 0.407676 0.438401 -0.049756 -0.044461 11 H -0.002378 0.003384 -0.000042 -0.000062 12 H 0.002276 0.000554 0.001857 -0.000042 13 H 0.468745 -0.042374 0.002274 -0.002374 14 C -0.042374 5.373262 0.397090 0.387647 15 H 0.002274 0.397090 0.474379 -0.024045 16 H -0.002374 0.387647 -0.024045 0.471667 Mulliken atomic charges: 1 1 C -0.433405 2 C -0.225079 3 H 0.218427 4 H 0.223862 5 H 0.207332 6 C -0.433421 7 H 0.223859 8 H 0.218430 9 C -0.433445 10 C -0.225013 11 H 0.218413 12 H 0.223857 13 H 0.207315 14 C -0.433453 15 H 0.223852 16 H 0.218470 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008884 2 C -0.017747 6 C 0.008867 9 C 0.008825 10 C -0.017698 14 C 0.008869 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084182 2 C -0.212491 3 H 0.018067 4 H -0.009698 5 H 0.027472 6 C 0.084216 7 H -0.009739 8 H 0.018041 9 C 0.084096 10 C -0.212418 11 H 0.018060 12 H -0.009731 13 H 0.027439 14 C 0.084102 15 H -0.009703 16 H 0.018107 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092551 2 C -0.185020 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092518 7 H 0.000000 8 H 0.000000 9 C 0.092425 10 C -0.184979 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092505 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= 0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6403 ZZ= -36.8773 XY= -0.0026 XZ= 2.0263 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3247 ZZ= 2.0877 XY= -0.0026 XZ= 2.0263 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0014 ZZZ= -0.0003 XYY= 0.0009 XXY= 0.0001 XXZ= -0.0017 XZZ= 0.0004 YZZ= 0.0003 YYZ= 0.0018 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6001 YYYY= -308.1885 ZZZZ= -86.5007 XXXY= -0.0159 XXXZ= 13.2378 YYYX= -0.0020 YYYZ= -0.0032 ZZZX= 2.6580 ZZZY= 0.0012 XXYY= -111.4752 XXZZ= -73.4591 YYZZ= -68.8304 XXYZ= -0.0010 YYXZ= 4.0273 ZZXY= 0.0001 N-N= 2.317651430512D+02 E-N=-1.001871103188D+03 KE= 2.312268504555D+02 Exact polarizability: 64.158 -0.003 70.937 5.805 0.003 49.762 Approx polarizability: 63.867 -0.003 69.189 7.401 0.003 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021616 -0.000024474 0.000035224 2 6 0.000004910 -0.000011665 0.000049521 3 1 -0.000014946 -0.000010068 0.000002520 4 1 -0.000047007 -0.000003636 -0.000036532 5 1 0.000001840 0.000005591 0.000006927 6 6 -0.000020856 0.000046461 -0.000070854 7 1 0.000002671 -0.000004415 0.000054910 8 1 -0.000009381 0.000007334 -0.000014188 9 6 0.000050101 -0.000040813 -0.000011492 10 6 0.000052137 0.000000963 0.000041833 11 1 -0.000006406 0.000000350 0.000030765 12 1 -0.000012970 0.000017244 -0.000081528 13 1 -0.000001446 -0.000002088 -0.000003423 14 6 -0.000086146 0.000051486 -0.000020065 15 1 0.000028304 -0.000038075 0.000037572 16 1 0.000037579 0.000005803 -0.000021189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086146 RMS 0.000033171 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 -0.954779 1.209331 0.253420 2 6 0 -1.412463 -0.007526 -0.277701 3 1 0 -1.301545 2.124235 -0.196549 4 1 0 -0.833548 1.280193 1.320134 5 1 0 -1.804355 -0.003832 -1.279641 6 6 0 -0.999122 -1.203013 0.260196 7 1 0 -0.811431 -1.275508 1.314782 8 1 0 -1.299621 -2.127530 -0.200084 9 6 0 0.953774 1.210018 -0.253380 10 6 0 1.412376 -0.006476 0.277674 11 1 0 1.300160 2.125165 0.196345 12 1 0 0.832929 1.280612 -1.320001 13 1 0 1.804179 -0.002435 1.279654 14 6 0 1.000193 -1.202299 -0.260214 15 1 0 0.812446 -1.274755 -1.314916 16 1 0 1.301037 -2.126566 0.200330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404388 0.000000 3 H 1.076925 2.136186 0.000000 4 H 1.075916 2.132237 1.797708 0.000000 5 H 2.131624 1.075862 2.440200 3.057779 0.000000 6 C 2.412761 1.374544 3.372040 2.705031 2.111287 7 H 2.705820 2.122503 3.752677 2.555802 3.055175 8 H 3.385148 2.124424 4.251767 3.760434 2.435220 9 C 1.974696 2.661218 2.434232 2.382307 3.183382 10 C 2.661240 2.878916 3.482841 2.790414 3.573877 11 H 2.434494 3.483018 2.631204 2.555306 4.043412 12 H 2.382569 2.790604 2.555351 3.122091 2.933716 13 H 3.183297 3.573816 4.043194 2.933321 4.423970 14 C 3.146696 2.692340 4.045724 3.467401 3.215750 15 H 3.428330 2.762590 4.156060 4.022504 2.909319 16 H 4.027373 3.475906 5.000025 4.173298 4.042249 6 7 8 9 10 6 C 0.000000 7 H 1.073609 0.000000 8 H 1.075588 1.805296 0.000000 9 C 3.146471 3.428253 4.027389 0.000000 10 C 2.692086 2.762490 3.475925 1.404347 0.000000 11 H 4.045682 4.156236 5.000144 1.076907 2.136141 12 H 3.467250 4.022406 4.173418 1.075764 2.131882 13 H 3.215459 2.909186 4.042182 2.131531 1.075867 14 C 2.065935 2.401656 2.479680 2.412774 1.374486 15 H 2.401646 3.090678 2.535923 2.705722 2.122449 16 H 2.479368 2.535512 2.631304 3.385149 2.124420 11 12 13 14 15 11 H 0.000000 12 H 1.797465 0.000000 13 H 2.440138 3.057408 0.000000 14 C 3.372009 2.704806 2.111223 0.000000 15 H 3.752497 2.555454 3.055180 1.073729 0.000000 16 H 4.251733 3.760238 2.435164 1.075582 1.805623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906210 4.0333720 2.4715438 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7639915036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620544236 A.U. after 10 cycles Convg = 0.7776D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.10D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 2.24D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012707429 0.002321365 -0.001507637 2 6 -0.000053401 -0.003571512 -0.000300482 3 1 -0.000010790 -0.000203387 0.000168958 4 1 -0.000446792 0.000063347 -0.000288465 5 1 -0.000047951 -0.000128018 0.000021908 6 6 -0.012576828 0.001271002 0.002125334 7 1 0.000495218 0.000155563 -0.000442565 8 1 -0.000067262 0.000097648 -0.000025291 9 6 -0.012636759 0.002294520 0.001530086 10 6 0.000112053 -0.003558658 0.000392451 11 1 -0.000010728 -0.000193330 -0.000135513 12 1 0.000387396 0.000084255 0.000171528 13 1 0.000047731 -0.000135728 -0.000018090 14 6 0.012469308 0.001284904 -0.002216142 15 1 -0.000463428 0.000121573 0.000534104 16 1 0.000094804 0.000096455 -0.000010182 ------------------------------------------------------------------- Cartesian Forces: Max 0.012707429 RMS 0.003791771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931828 1.213182 0.250068 2 6 0 -1.412436 -0.014043 -0.278089 3 1 0 -1.302130 2.122771 -0.193980 4 1 0 -0.841889 1.282195 1.321135 5 1 0 -1.805939 -0.006449 -1.279335 6 6 0 -1.021965 -1.200335 0.263540 7 1 0 -0.800205 -1.272931 1.310684 8 1 0 -1.302177 -2.128325 -0.201326 9 6 0 0.930870 1.213859 -0.250071 10 6 0 1.412409 -0.012986 0.278109 11 1 0 1.300489 2.123728 0.193960 12 1 0 0.840912 1.282771 -1.321134 13 1 0 1.805815 -0.005089 1.279390 14 6 0 1.022949 -1.199590 -0.263560 15 1 0 0.801313 -1.272367 -1.310713 16 1 0 1.303833 -2.127351 0.201348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419864 0.000000 3 H 1.077801 2.141311 0.000000 4 H 1.077050 2.136182 1.792753 0.000000 5 H 2.142579 1.075823 2.442416 3.058176 0.000000 6 C 2.415237 1.361293 3.366132 2.704420 2.102485 7 H 2.706101 2.117504 3.747897 2.555487 3.053469 8 H 3.392135 2.118546 4.251102 3.763164 2.432742 9 C 1.928673 2.645678 2.411546 2.369816 3.168384 10 C 2.645698 2.879081 3.486122 2.801295 3.575393 11 H 2.411531 3.486095 2.631374 2.562905 4.044521 12 H 2.369836 2.801293 2.562948 3.132635 2.944428 13 H 3.168340 3.575327 4.044494 2.944347 4.426268 14 C 3.147449 2.708659 4.055726 3.485418 3.233881 15 H 3.408484 2.747795 4.147110 4.019020 2.898498 16 H 4.019914 3.474773 5.001086 4.181274 4.044914 6 7 8 9 10 6 C 0.000000 7 H 1.072827 0.000000 8 H 1.075074 1.808272 0.000000 9 C 3.147331 3.408328 4.019834 0.000000 10 C 2.708539 2.747605 3.474693 1.419860 0.000000 11 H 4.055617 4.146960 5.001007 1.077795 2.141297 12 H 3.485300 4.018873 4.181192 1.077041 2.136158 13 H 3.233714 2.898232 4.044783 2.142572 1.075823 14 C 2.111754 2.409878 2.504522 2.415243 1.361292 15 H 2.409939 3.071902 2.527464 2.706117 2.117506 16 H 2.504509 2.527378 2.636937 3.392133 2.118542 11 12 13 14 15 11 H 0.000000 12 H 1.792744 0.000000 13 H 2.442411 3.058161 0.000000 14 C 3.366125 2.704388 2.102477 0.000000 15 H 3.747890 2.555466 3.053466 1.072823 0.000000 16 H 4.251086 3.763133 2.432726 1.075069 1.808273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884142 4.0308964 2.4697090 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7477879601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623961797 A.U. after 10 cycles Convg = 0.8731D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.36D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022875589 0.003821223 -0.003331986 2 6 -0.000012293 -0.005619872 -0.000684674 3 1 0.000088652 -0.000254460 0.000247322 4 1 -0.000532561 0.000135009 -0.000230211 5 1 -0.000163121 -0.000212747 0.000035686 6 6 -0.022689780 0.001851957 0.003937351 7 1 0.000824963 0.000251881 -0.000674044 8 1 -0.000351803 0.000019673 0.000000577 9 6 -0.022874112 0.003805117 0.003334614 10 6 0.000023576 -0.005620082 0.000683855 11 1 -0.000087774 -0.000250547 -0.000245613 12 1 0.000530149 0.000137270 0.000223682 13 1 0.000164529 -0.000212420 -0.000036021 14 6 0.022678198 0.001879192 -0.003931368 15 1 -0.000828047 0.000251638 0.000671064 16 1 0.000353836 0.000017167 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.022875589 RMS 0.006820214 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # 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 -0.908747 1.216862 0.246420 2 6 0 -1.412373 -0.019620 -0.278768 3 1 0 -1.300976 2.121226 -0.191664 4 1 0 -0.847184 1.283871 1.320838 5 1 0 -1.808423 -0.008600 -1.278925 6 6 0 -1.044922 -1.198420 0.267231 7 1 0 -0.789984 -1.270359 1.306097 8 1 0 -1.308026 -2.129155 -0.201253 9 6 0 0.907789 1.217526 -0.246423 10 6 0 1.412355 -0.018562 0.278786 11 1 0 1.299339 2.122192 0.191645 12 1 0 0.846191 1.284462 -1.320843 13 1 0 1.808317 -0.007236 1.278974 14 6 0 1.045897 -1.197654 -0.267246 15 1 0 0.791065 -1.269797 -1.306126 16 1 0 1.309694 -2.128178 0.201265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434695 0.000000 3 H 1.078720 2.145511 0.000000 4 H 1.078265 2.139455 1.787387 0.000000 5 H 2.153567 1.075774 2.444544 3.058305 0.000000 6 C 2.419207 1.350076 3.360982 2.703879 2.095042 7 H 2.706158 2.112703 3.742627 2.554914 3.051490 8 H 3.399363 2.113537 4.250398 3.765353 2.430747 9 C 1.882205 2.629587 2.387114 2.353856 3.153926 10 C 2.629607 2.879228 3.487432 2.808509 3.577705 11 H 2.387104 3.487410 2.628415 2.566207 4.044877 12 H 2.353867 2.808498 2.566232 3.137834 2.953090 13 H 3.153890 3.577647 4.044853 2.953032 4.429860 14 C 3.148709 2.725984 4.065524 3.501962 3.253380 15 H 3.388692 2.733779 4.137354 4.013231 2.889411 16 H 4.014076 3.476507 5.002742 4.188991 4.050460 6 7 8 9 10 6 C 0.000000 7 H 1.072107 0.000000 8 H 1.074694 1.810525 0.000000 9 C 3.148606 3.388558 4.013994 0.000000 10 C 2.725878 2.733617 3.476422 1.434693 0.000000 11 H 4.065432 4.137231 5.002666 1.078719 2.145506 12 H 3.501856 4.013103 4.188904 1.078264 2.139446 13 H 3.253232 2.889184 4.050334 2.153562 1.075774 14 C 2.158053 2.418916 2.532391 2.419215 1.350074 15 H 2.418966 3.053428 2.522979 2.706173 2.112708 16 H 2.532394 2.522925 2.648486 3.399365 2.113534 11 12 13 14 15 11 H 0.000000 12 H 1.787388 0.000000 13 H 2.444547 3.058304 0.000000 14 C 3.360980 2.703858 2.095036 0.000000 15 H 3.742626 2.554896 3.051492 1.072108 0.000000 16 H 4.250393 3.765337 2.430736 1.074694 1.810531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5850477 4.0268157 2.4668051 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7247298398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628952029 A.U. after 11 cycles Convg = 0.3462D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-14 2.52D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029351137 0.004502349 -0.004753241 2 6 0.000094837 -0.006006430 -0.001160538 3 1 0.000288035 -0.000272351 0.000260740 4 1 -0.000356755 0.000151187 -0.000300466 5 1 -0.000314730 -0.000202067 0.000059818 6 6 -0.029246798 0.001564100 0.005330209 7 1 0.000916694 0.000288808 -0.000776767 8 1 -0.000879753 -0.000032057 0.000121381 9 6 -0.029351250 0.004483929 0.004752965 10 6 -0.000085288 -0.006004259 0.001158718 11 1 -0.000287792 -0.000272211 -0.000260696 12 1 0.000356074 0.000152082 0.000300288 13 1 0.000316157 -0.000201656 -0.000060298 14 6 0.029237456 0.001591080 -0.005327455 15 1 -0.000918115 0.000288799 0.000777339 16 1 0.000880093 -0.000031303 -0.000121997 ------------------------------------------------------------------- Cartesian Forces: Max 0.029351250 RMS 0.008733569 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94285 # 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 -0.885682 1.220195 0.242452 2 6 0 -1.412223 -0.024093 -0.279704 3 1 0 -1.297716 2.119671 -0.189775 4 1 0 -0.849230 1.285200 1.319302 5 1 0 -1.811883 -0.009984 -1.278333 6 6 0 -1.068063 -1.197272 0.271276 7 1 0 -0.781545 -1.268081 1.301364 8 1 0 -1.318413 -2.129967 -0.199679 9 6 0 0.884724 1.220844 -0.242456 10 6 0 1.412211 -0.023034 0.279721 11 1 0 1.296082 2.120638 0.189756 12 1 0 0.848232 1.285797 -1.319307 13 1 0 1.811789 -0.008617 1.278379 14 6 0 1.069031 -1.196485 -0.271290 15 1 0 0.782614 -1.267520 -1.301391 16 1 0 1.320084 -2.128981 0.199686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448498 0.000000 3 H 1.079653 2.148703 0.000000 4 H 1.079426 2.141970 1.781796 0.000000 5 H 2.164250 1.075726 2.446376 3.058090 0.000000 6 C 2.424509 1.341035 3.356698 2.703501 2.089069 7 H 2.706225 2.108325 3.737217 2.554241 3.049465 8 H 3.406806 2.109481 4.249701 3.767069 2.429267 9 C 1.835612 2.612895 2.360870 2.334486 3.140011 10 C 2.612914 2.879303 3.486448 2.811818 3.580850 11 H 2.360861 3.486427 2.621417 2.564409 4.044042 12 H 2.334492 2.811804 2.564426 3.137457 2.959213 13 H 3.139979 3.580798 4.044021 2.959165 4.434836 14 C 3.150425 2.744302 4.074926 3.516884 3.274383 15 H 3.369776 2.721629 4.127533 4.005911 2.883287 16 H 4.010512 3.482221 5.005557 4.197153 4.060037 6 7 8 9 10 6 C 0.000000 7 H 1.071534 0.000000 8 H 1.074428 1.812237 0.000000 9 C 3.150330 3.369656 4.010434 0.000000 10 C 2.744206 2.721482 3.482141 1.448497 0.000000 11 H 4.074843 4.127423 5.005486 1.079653 2.148699 12 H 3.516785 4.005794 4.197067 1.079426 2.141962 13 H 3.274248 2.883082 4.059920 2.164246 1.075726 14 C 2.204892 2.429609 2.564451 2.424516 1.341034 15 H 2.429655 3.036598 2.524263 2.706238 2.108329 16 H 2.564459 2.524220 2.668551 3.406810 2.109479 11 12 13 14 15 11 H 0.000000 12 H 1.781797 0.000000 13 H 2.446380 3.058091 0.000000 14 C 3.356697 2.703482 2.089065 0.000000 15 H 3.737215 2.554223 3.049467 1.071535 0.000000 16 H 4.249698 3.767054 2.429258 1.074428 1.812242 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5808222 4.0206008 2.4627741 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6911980996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634816523 A.U. after 11 cycles Convg = 0.3006D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.64D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032011906 0.004356554 -0.005672032 2 6 0.000271566 -0.005137412 -0.001587366 3 1 0.000571827 -0.000261813 0.000218827 4 1 -0.000003694 0.000126399 -0.000399541 5 1 -0.000462652 -0.000111659 0.000088148 6 6 -0.032442952 0.000833883 0.006266562 7 1 0.000769500 0.000255664 -0.000795908 8 1 -0.001561605 -0.000067514 0.000306548 9 6 -0.032012593 0.004335685 0.005672037 10 6 -0.000264063 -0.005135723 0.001585502 11 1 -0.000571326 -0.000261992 -0.000218884 12 1 0.000003270 0.000126850 0.000399518 13 1 0.000463846 -0.000111182 -0.000088610 14 6 0.032435996 0.000862821 -0.006264012 15 1 -0.000770811 0.000255605 0.000796192 16 1 0.001561784 -0.000066166 -0.000306980 ------------------------------------------------------------------- Cartesian Forces: Max 0.032442952 RMS 0.009578175 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25708 # 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 -0.862965 1.223041 0.238230 2 6 0 -1.411947 -0.027441 -0.280863 3 1 0 -1.292108 2.118231 -0.188408 4 1 0 -0.847965 1.286121 1.316739 5 1 0 -1.816323 -0.010351 -1.277509 6 6 0 -1.091448 -1.196781 0.275659 7 1 0 -0.775489 -1.266377 1.296729 8 1 0 -1.334279 -2.130711 -0.196415 9 6 0 0.862007 1.223675 -0.238233 10 6 0 1.411940 -0.026381 0.280878 11 1 0 1.290478 2.119195 0.188388 12 1 0 0.846964 1.286721 -1.316743 13 1 0 1.816238 -0.008979 1.277551 14 6 0 1.092412 -1.195973 -0.275671 15 1 0 0.776548 -1.265817 -1.296754 16 1 0 1.335951 -2.129711 0.196420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461008 0.000000 3 H 1.080532 2.151004 0.000000 4 H 1.080456 2.143794 1.776271 0.000000 5 H 2.174307 1.075693 2.447816 3.057561 0.000000 6 C 2.430873 1.334089 3.353346 2.703319 2.084560 7 H 2.706525 2.104481 3.732038 2.553606 3.047563 8 H 3.414485 2.106397 4.249160 3.768406 2.428386 9 C 1.789566 2.595761 2.333008 2.312108 3.126718 10 C 2.595779 2.879218 3.483026 2.811199 3.584761 11 H 2.333001 3.483008 2.609929 2.557367 4.041786 12 H 2.312111 2.811183 2.557378 3.131775 2.962606 13 H 3.126690 3.584714 4.041767 2.962566 4.441152 14 C 3.152653 2.763568 4.083810 3.530103 3.296986 15 H 3.352402 2.712032 4.118198 3.997722 2.880893 16 H 4.009729 3.492604 5.009970 4.206247 4.074430 6 7 8 9 10 6 C 0.000000 7 H 1.071101 0.000000 8 H 1.074266 1.813505 0.000000 9 C 3.152567 3.352292 4.009655 0.000000 10 C 2.763479 2.711898 3.492526 1.461008 0.000000 11 H 4.083734 4.118099 5.009903 1.080532 2.151001 12 H 3.530010 3.997612 4.206162 1.080456 2.143788 13 H 3.296862 2.880706 4.074320 2.174304 1.075693 14 C 2.252378 2.442632 2.601700 2.430882 1.334088 15 H 2.442674 3.022412 2.532662 2.706537 2.104483 16 H 2.601711 2.532627 2.698972 3.414490 2.106396 11 12 13 14 15 11 H 0.000000 12 H 1.776271 0.000000 13 H 2.447821 3.057563 0.000000 14 C 3.353345 2.703302 2.084557 0.000000 15 H 3.732034 2.553587 3.047564 1.071102 0.000000 16 H 4.249157 3.768391 2.428379 1.074266 1.813509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762156 4.0115227 2.4575391 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6449509429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640967206 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 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-14 2.42D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031416297 0.003606786 -0.005998609 2 6 0.000475756 -0.003720171 -0.001848771 3 1 0.000841532 -0.000223709 0.000150839 4 1 0.000370233 0.000077235 -0.000465869 5 1 -0.000580816 0.000025718 0.000120484 6 6 -0.033114787 0.000136575 0.006698171 7 1 0.000467644 0.000164287 -0.000741363 8 1 -0.002271942 -0.000072439 0.000507265 9 6 -0.031416780 0.003585856 0.005998749 10 6 -0.000470163 -0.003718927 0.001847069 11 1 -0.000841048 -0.000224161 -0.000150908 12 1 -0.000370512 0.000077304 0.000465863 13 1 0.000581761 0.000026256 -0.000120902 14 6 0.033109461 0.000165564 -0.006696080 15 1 -0.000468694 0.000164344 0.000741616 16 1 0.002272056 -0.000070518 -0.000507556 ------------------------------------------------------------------- Cartesian Forces: Max 0.033114787 RMS 0.009579475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033240282 Current lowest Hessian eigenvalue = 0.0004353616 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57128 # 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 -0.841080 1.225282 0.233903 2 6 0 -1.411540 -0.029748 -0.282183 3 1 0 -1.284342 2.116991 -0.187536 4 1 0 -0.843759 1.286560 1.313480 5 1 0 -1.821725 -0.009503 -1.276381 6 6 0 -1.115228 -1.196752 0.280330 7 1 0 -0.772275 -1.265523 1.292387 8 1 0 -1.356380 -2.131221 -0.191377 9 6 0 0.840121 1.225902 -0.233906 10 6 0 1.411537 -0.028687 0.282197 11 1 0 1.282715 2.117951 0.187516 12 1 0 0.842756 1.287159 -1.313484 13 1 0 1.821647 -0.008126 1.276420 14 6 0 1.116189 -1.195924 -0.280341 15 1 0 0.773326 -1.264962 -1.292411 16 1 0 1.358052 -2.130202 0.191379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472029 0.000000 3 H 1.081313 2.152586 0.000000 4 H 1.081318 2.145037 1.771096 0.000000 5 H 2.183419 1.075682 2.448742 3.056727 0.000000 6 C 2.437943 1.328955 3.350880 2.703320 2.081357 7 H 2.707256 2.101207 3.727437 2.553172 3.045899 8 H 3.422355 2.104158 4.248825 3.769431 2.428059 9 C 1.745074 2.578559 2.304243 2.287692 3.114226 10 C 2.578576 2.878938 3.477405 2.807094 3.589361 11 H 2.304238 3.477389 2.594311 2.545761 4.038143 12 H 2.287693 2.807076 2.545766 3.121742 2.963472 13 H 3.114202 3.589319 4.038126 2.963439 4.448702 14 C 3.155564 2.783771 4.092257 3.541805 3.321299 15 H 3.337253 2.705541 4.110031 3.989473 2.882833 16 H 4.012140 3.508106 5.016421 4.216794 4.094224 6 7 8 9 10 6 C 0.000000 7 H 1.070796 0.000000 8 H 1.074194 1.814432 0.000000 9 C 3.155485 3.337153 4.012070 0.000000 10 C 2.783688 2.705417 3.508031 1.472030 0.000000 11 H 4.092188 4.109942 5.016358 1.081313 2.152583 12 H 3.541717 3.989371 4.216711 1.081318 2.145032 13 H 3.321184 2.882661 4.094119 2.183415 1.075682 14 C 2.300777 2.458579 2.645050 2.437951 1.328955 15 H 2.458618 3.011654 2.549182 2.707268 2.101209 16 H 2.645063 2.549153 2.741285 3.422361 2.104156 11 12 13 14 15 11 H 0.000000 12 H 1.771096 0.000000 13 H 2.448747 3.056730 0.000000 14 C 3.350878 2.703304 2.081355 0.000000 15 H 3.727433 2.553153 3.045900 1.070797 0.000000 16 H 4.248823 3.769417 2.428053 1.074194 1.814436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718832 3.9983994 2.4509090 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5812385133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646974004 A.U. after 11 cycles Convg = 0.1851D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.32D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.30D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028289147 0.002537802 -0.005701585 2 6 0.000613439 -0.002294702 -0.001905957 3 1 0.001006446 -0.000173708 0.000089118 4 1 0.000642389 0.000015357 -0.000471872 5 1 -0.000657103 0.000173785 0.000154718 6 6 -0.032133485 -0.000269629 0.006663257 7 1 0.000103967 0.000038984 -0.000640071 8 1 -0.002895848 -0.000033926 0.000681141 9 6 -0.028289110 0.002518727 0.005701761 10 6 -0.000609465 -0.002293795 0.001904467 11 1 -0.001006054 -0.000174322 -0.000089166 12 1 -0.000642534 0.000015155 0.000471868 13 1 0.000657801 0.000174364 -0.000155087 14 6 0.032129284 -0.000241818 -0.006661557 15 1 -0.000104756 0.000039235 0.000640291 16 1 0.002895883 -0.000031508 -0.000681326 ------------------------------------------------------------------- Cartesian Forces: Max 0.032133485 RMS 0.008983246 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88546 # 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 -0.820675 1.226824 0.229707 2 6 0 -1.411061 -0.031154 -0.283593 3 1 0 -1.275050 2.115959 -0.186999 4 1 0 -0.837369 1.286412 1.309939 5 1 0 -1.828069 -0.007312 -1.274878 6 6 0 -1.139662 -1.196959 0.285231 7 1 0 -0.772269 -1.265760 1.288471 8 1 0 -1.385309 -2.131210 -0.184578 9 6 0 0.819717 1.227430 -0.229710 10 6 0 1.411060 -0.030092 0.283606 11 1 0 1.273426 2.116913 0.186978 12 1 0 0.836365 1.287008 -1.309943 13 1 0 1.827997 -0.005930 1.274914 14 6 0 1.140619 -1.196109 -0.285240 15 1 0 0.773314 -1.265196 -1.288494 16 1 0 1.386982 -2.130167 0.184579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481398 0.000000 3 H 1.081970 2.153583 0.000000 4 H 1.082003 2.145798 1.766504 0.000000 5 H 2.191281 1.075691 2.448998 3.055567 0.000000 6 C 2.445314 1.325262 3.349142 2.703432 2.079208 7 H 2.708561 2.098498 3.723684 2.553093 3.044531 8 H 3.430282 2.102547 4.248600 3.770141 2.428113 9 C 1.703511 2.561895 2.275819 2.262726 3.102859 10 C 2.561911 2.878556 3.470186 2.800353 3.594628 11 H 2.275817 3.470172 2.575769 2.531053 4.033439 12 H 2.262726 2.800334 2.531054 3.108886 2.962382 13 H 3.102838 3.594590 4.033423 2.962355 4.457383 14 C 3.159502 2.805030 4.100598 3.552456 3.347497 15 H 3.325041 2.702624 4.103815 3.982067 2.889577 16 H 4.018106 3.529034 5.025342 4.229324 4.119840 6 7 8 9 10 6 C 0.000000 7 H 1.070609 0.000000 8 H 1.074192 1.815130 0.000000 9 C 3.159429 3.324950 4.018039 0.000000 10 C 2.804953 2.702509 3.528962 1.481399 0.000000 11 H 4.100536 4.103734 5.025283 1.081971 2.153581 12 H 3.552374 3.981971 4.229244 1.082003 2.145793 13 H 3.347391 2.889419 4.119742 2.191278 1.075691 14 C 2.350557 2.478016 2.695341 2.445323 1.325262 15 H 2.478052 3.004926 2.574542 2.708572 2.098499 16 H 2.695355 2.574518 2.796762 3.430288 2.102546 11 12 13 14 15 11 H 0.000000 12 H 1.766504 0.000000 13 H 2.449003 3.055571 0.000000 14 C 3.349140 2.703417 2.079206 0.000000 15 H 3.723679 2.553073 3.044531 1.070610 0.000000 16 H 4.248598 3.770128 2.428107 1.074192 1.815133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685410 3.9794848 2.4425011 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4886215907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652548108 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 2.67D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023384578 0.001397013 -0.004839929 2 6 0.000568858 -0.001138079 -0.001778471 3 1 0.001016635 -0.000128680 0.000055980 4 1 0.000753879 -0.000051882 -0.000415807 5 1 -0.000689648 0.000302771 0.000185358 6 6 -0.030171434 -0.000347074 0.006254932 7 1 -0.000252091 -0.000093193 -0.000518553 8 1 -0.003348694 0.000052282 0.000800856 9 6 -0.023383931 0.001381186 0.004840086 10 6 -0.000566121 -0.001137311 0.001777206 11 1 -0.001016347 -0.000129327 -0.000055996 12 1 -0.000753897 -0.000052216 0.000415804 13 1 0.000690120 0.000303364 -0.000185678 14 6 0.030167932 -0.000321178 -0.006253566 15 1 0.000251546 -0.000092729 0.000518743 16 1 0.003348614 0.000055055 -0.000800965 ------------------------------------------------------------------- Cartesian Forces: Max 0.030171434 RMS 0.008012987 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19959 # 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 -0.802584 1.227597 0.225959 2 6 0 -1.410682 -0.031812 -0.285014 3 1 0 -1.265269 2.115065 -0.186502 4 1 0 -0.829842 1.285526 1.306582 5 1 0 -1.835336 -0.003732 -1.272961 6 6 0 -1.165056 -1.197181 0.290295 7 1 0 -0.775816 -1.267272 1.285079 8 1 0 -1.421407 -2.130287 -0.176158 9 6 0 0.801626 1.228190 -0.225961 10 6 0 1.410684 -0.030750 0.285026 11 1 0 1.263648 2.116013 0.186481 12 1 0 0.828839 1.286119 -1.306586 13 1 0 1.835268 -0.002344 1.272994 14 6 0 1.166011 -1.196310 -0.290303 15 1 0 0.776856 -1.266703 -1.285100 16 1 0 1.423078 -2.129214 0.176158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488956 0.000000 3 H 1.082497 2.154050 0.000000 4 H 1.082518 2.146143 1.762677 0.000000 5 H 2.197615 1.075714 2.448402 3.054054 0.000000 6 C 2.452565 1.322648 3.347888 2.703524 2.077827 7 H 2.710503 2.096331 3.720930 2.553460 3.043466 8 H 3.438027 2.101324 4.248235 3.770443 2.428281 9 C 1.666650 2.546645 2.249480 2.239122 3.093123 10 C 2.546660 2.878376 3.462309 2.792152 3.600652 11 H 2.249478 3.462297 2.556274 2.515360 4.028274 12 H 2.239120 2.792133 2.515359 3.095136 2.960181 13 H 3.093105 3.600618 4.028260 2.960160 4.467127 14 C 3.164999 2.827619 4.109391 3.562721 3.375787 15 H 3.316544 2.703785 4.100433 3.976451 2.901515 16 H 4.027932 3.555555 5.037126 4.244285 4.151492 6 7 8 9 10 6 C 0.000000 7 H 1.070520 0.000000 8 H 1.074235 1.815708 0.000000 9 C 3.164931 3.316459 4.027869 0.000000 10 C 2.827548 2.703678 3.555487 1.488956 0.000000 11 H 4.109335 4.100359 5.037071 1.082498 2.154048 12 H 3.562643 3.976361 4.244208 1.082518 2.146139 13 H 3.375689 2.901370 4.151399 2.197612 1.075714 14 C 2.402284 2.501511 2.753194 2.452574 1.322648 15 H 2.501545 3.002767 2.609194 2.710513 2.096333 16 H 2.753208 2.609173 2.866222 3.438033 2.101323 11 12 13 14 15 11 H 0.000000 12 H 1.762677 0.000000 13 H 2.448406 3.054057 0.000000 14 C 3.347885 2.703510 2.077826 0.000000 15 H 3.720925 2.553441 3.043466 1.070521 0.000000 16 H 4.248232 3.770431 2.428276 1.074235 1.815710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668766 3.9525433 2.4317290 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3463128857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657524317 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-14 2.73D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017562206 0.000372910 -0.003587125 2 6 0.000245869 -0.000337114 -0.001515597 3 1 0.000876150 -0.000098165 0.000059268 4 1 0.000709846 -0.000118845 -0.000314007 5 1 -0.000683208 0.000393065 0.000205030 6 6 -0.027685154 -0.000189310 0.005583701 7 1 -0.000558709 -0.000208233 -0.000395393 8 1 -0.003577950 0.000177716 0.000854189 9 6 -0.017561009 0.000361103 0.003587238 10 6 -0.000244000 -0.000336228 0.001514553 11 1 -0.000875947 -0.000098724 -0.000059254 12 1 -0.000709752 -0.000119181 0.000314006 13 1 0.000683491 0.000393650 -0.000205302 14 6 0.027682066 -0.000165726 -0.005582615 15 1 0.000558372 -0.000207576 0.000395555 16 1 0.003577727 0.000180658 -0.000854247 ------------------------------------------------------------------- Cartesian Forces: Max 0.027685154 RMS 0.006884773 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51362 # 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 -0.787711 1.227572 0.223007 2 6 0 -1.410727 -0.031878 -0.286355 3 1 0 -1.256286 2.114195 -0.185655 4 1 0 -0.822352 1.283723 1.303876 5 1 0 -1.843456 0.001158 -1.270667 6 6 0 -1.191594 -1.197234 0.295420 7 1 0 -0.783231 -1.270134 1.282298 8 1 0 -1.464359 -2.128036 -0.166453 9 6 0 0.786755 1.228155 -0.223010 10 6 0 1.410730 -0.030815 0.286366 11 1 0 1.254666 2.115137 0.185634 12 1 0 0.821350 1.284313 -1.303879 13 1 0 1.843391 0.002553 1.270698 14 6 0 1.192546 -1.196340 -0.295427 15 1 0 0.784268 -1.269557 -1.282318 16 1 0 1.466027 -2.126928 0.166453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494594 0.000000 3 H 1.082898 2.153978 0.000000 4 H 1.082880 2.146118 1.759740 0.000000 5 H 2.202215 1.075740 2.446824 3.052196 0.000000 6 C 2.459278 1.320809 3.346817 2.703419 2.076944 7 H 2.713052 2.094684 3.719187 2.554248 3.042678 8 H 3.445234 2.100270 4.247375 3.770165 2.428265 9 C 1.636421 2.533894 2.227213 2.218939 3.085631 10 C 2.533908 2.878997 3.454973 2.783880 3.607645 11 H 2.227212 3.454963 2.538254 2.501143 4.023442 12 H 2.218937 2.783861 2.501140 3.082555 2.957834 13 H 3.085615 3.607614 4.023430 2.957817 4.477876 14 C 3.172623 2.851856 4.119280 3.573275 3.406230 15 H 3.312518 2.709575 4.100769 3.973520 2.918868 16 H 4.041683 3.587476 5.051940 4.261802 4.188884 6 7 8 9 10 6 C 0.000000 7 H 1.070515 0.000000 8 H 1.074300 1.816263 0.000000 9 C 3.172562 3.312440 4.041625 0.000000 10 C 2.851790 2.709476 3.587411 1.494595 0.000000 11 H 4.119229 4.100703 5.051890 1.082898 2.153976 12 H 3.573203 3.973436 4.261729 1.082880 2.146114 13 H 3.406140 2.918735 4.188797 2.202213 1.075741 14 C 2.456262 2.529497 2.818481 2.459286 1.320809 15 H 2.529529 3.005713 2.653011 2.713062 2.094685 16 H 2.818495 2.652993 2.949236 3.445240 2.100269 11 12 13 14 15 11 H 0.000000 12 H 1.759740 0.000000 13 H 2.446829 3.052199 0.000000 14 C 3.346814 2.703405 2.076943 0.000000 15 H 3.719182 2.554229 3.042679 1.070516 0.000000 16 H 4.247372 3.770153 2.428261 1.074300 1.816265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674552 3.9154570 2.4179628 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1274206996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661856608 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.54D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011864038 -0.000410819 -0.002229117 2 6 -0.000377370 0.000129730 -0.001178207 3 1 0.000642989 -0.000082260 0.000092451 4 1 0.000566122 -0.000178973 -0.000195251 5 1 -0.000647442 0.000436355 0.000207577 6 6 -0.024984118 0.000065847 0.004761284 7 1 -0.000793898 -0.000288019 -0.000281602 8 1 -0.003566411 0.000319029 0.000841451 9 6 -0.011862444 -0.000418608 0.002229176 10 6 0.000378675 0.000130994 0.001177371 11 1 -0.000642844 -0.000082658 -0.000092415 12 1 -0.000565939 -0.000179225 0.000195251 13 1 0.000647579 0.000436911 -0.000207803 14 6 0.024981302 0.000086968 -0.004760426 15 1 0.000793723 -0.000287214 0.000281736 16 1 0.003566039 0.000321942 -0.000841477 ------------------------------------------------------------------- Cartesian Forces: Max 0.024984118 RMS 0.005809566 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82753 # 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 -0.776606 1.226793 0.221098 2 6 0 -1.411630 -0.031508 -0.287519 3 1 0 -1.249189 2.113253 -0.184066 4 1 0 -0.815859 1.280881 1.302156 5 1 0 -1.852263 0.007100 -1.268143 6 6 0 -1.219135 -1.196998 0.300435 7 1 0 -0.794616 -1.274210 1.280210 8 1 0 -1.512659 -2.124189 -0.156075 9 6 0 0.775652 1.227369 -0.221101 10 6 0 1.411634 -0.030443 0.287529 11 1 0 1.247571 2.114191 0.184046 12 1 0 0.814860 1.281468 -1.302160 13 1 0 1.852199 0.008503 1.268170 14 6 0 1.220084 -1.196080 -0.300441 15 1 0 0.795651 -1.273621 -1.280229 16 1 0 1.514323 -2.123042 0.156075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498422 0.000000 3 H 1.083192 2.153391 0.000000 4 H 1.083122 2.145781 1.757691 0.000000 5 H 2.205114 1.075765 2.444341 3.050097 0.000000 6 C 2.465134 1.319511 3.345655 2.702954 2.076328 7 H 2.716074 2.093511 3.718286 2.555273 3.042117 8 H 3.451537 2.099237 4.245717 3.769147 2.427842 9 C 1.614015 2.524556 2.210462 2.203652 3.080794 10 C 2.524569 2.881233 3.449322 2.776827 3.615875 11 H 2.210462 3.449312 2.523751 2.490446 4.019659 12 H 2.203650 2.776808 2.490442 3.072737 2.956133 13 H 3.080780 3.615847 4.019649 2.956118 4.489535 14 C 3.182623 2.877901 4.130683 3.584511 3.438518 15 H 3.313313 2.720369 4.105346 3.973809 2.941402 16 H 4.058814 3.623878 5.069407 4.281348 4.230816 6 7 8 9 10 6 C 0.000000 7 H 1.070578 0.000000 8 H 1.074356 1.816856 0.000000 9 C 3.182566 3.313242 4.058760 0.000000 10 C 2.877840 2.720278 3.623817 1.498423 0.000000 11 H 4.130637 4.105285 5.069361 1.083193 2.153389 12 H 3.584444 3.973731 4.281280 1.083122 2.145778 13 H 3.438435 2.941280 4.230735 2.205112 1.075765 14 C 2.512139 2.561948 2.889656 2.465141 1.319511 15 H 2.561979 3.014101 2.704716 2.716082 2.093512 16 H 2.889670 2.704699 3.043035 3.451543 2.099236 11 12 13 14 15 11 H 0.000000 12 H 1.757691 0.000000 13 H 2.444345 3.050100 0.000000 14 C 3.345651 2.702941 2.076327 0.000000 15 H 3.718280 2.555255 3.042117 1.070579 0.000000 16 H 4.245713 3.769135 2.427838 1.074356 1.816858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705788 3.8675165 2.4009171 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8124512310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665599731 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-14 2.26D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007281939 -0.000916156 -0.001070928 2 6 -0.001196875 0.000349430 -0.000830112 3 1 0.000406263 -0.000074601 0.000138809 4 1 0.000401749 -0.000225102 -0.000090995 5 1 -0.000595527 0.000437464 0.000191975 6 6 -0.022293563 0.000303114 0.003900492 7 1 -0.000948839 -0.000324153 -0.000184442 8 1 -0.003345674 0.000440143 0.000773165 9 6 -0.007280130 -0.000920682 0.001070939 10 6 0.001197823 0.000351236 0.000829457 11 1 -0.000406155 -0.000074831 -0.000138760 12 1 -0.000401508 -0.000225248 0.000090996 13 1 0.000595561 0.000437978 -0.000192157 14 6 0.022290982 0.000321812 -0.003899818 15 1 0.000948773 -0.000323256 0.000184549 16 1 0.003345180 0.000442855 -0.000773169 ------------------------------------------------------------------- Cartesian Forces: Max 0.022293563 RMS 0.004930856 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.14144 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768986 1.225375 0.220234 2 6 0 -1.413778 -0.030848 -0.288433 3 1 0 -1.244283 2.112217 -0.181494 4 1 0 -0.810693 1.277010 1.301482 5 1 0 -1.861527 0.013727 -1.265599 6 6 0 -1.247278 -1.196438 0.305150 7 1 0 -0.809677 -1.279137 1.278834 8 1 0 -1.563833 -2.118793 -0.145779 9 6 0 0.768034 1.225947 -0.220237 10 6 0 1.413783 -0.029780 0.288442 11 1 0 1.242666 2.113153 0.181475 12 1 0 0.809699 1.277596 -1.301486 13 1 0 1.861463 0.015137 1.265625 14 6 0 1.248223 -1.195496 -0.305156 15 1 0 0.810712 -1.278535 -1.278851 16 1 0 1.565490 -2.117604 0.145779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500864 0.000000 3 H 1.083412 2.152415 0.000000 4 H 1.083283 2.145235 1.756357 0.000000 5 H 2.206680 1.075788 2.441298 3.047958 0.000000 6 C 2.470050 1.318584 3.344253 2.702078 2.075826 7 H 2.719351 2.092723 3.717893 2.556248 3.041714 8 H 3.456762 2.098185 4.243210 3.767394 2.426985 9 C 1.598889 2.518827 2.199181 2.193312 3.078449 10 C 2.518839 2.885808 3.445912 2.771686 3.625547 11 H 2.199181 3.445903 2.513298 2.483915 4.017167 12 H 2.193309 2.771669 2.483911 3.066123 2.955351 13 H 3.078437 3.625522 4.017157 2.955338 4.501972 14 C 3.194649 2.905673 4.143531 3.596346 3.472062 15 H 3.318473 2.736057 4.113927 3.977170 2.968328 16 H 4.078092 3.663213 5.088548 4.301779 4.275395 6 7 8 9 10 6 C 0.000000 7 H 1.070697 0.000000 8 H 1.074376 1.817496 0.000000 9 C 3.194598 3.318408 4.078042 0.000000 10 C 2.905618 2.735973 3.663157 1.500865 0.000000 11 H 4.143489 4.113872 5.088506 1.083413 2.152413 12 H 3.596286 3.977098 4.301716 1.083283 2.145232 13 H 3.471987 2.968217 4.275321 2.206679 1.075789 14 C 2.569046 2.598263 2.964040 2.470056 1.318584 15 H 2.598292 3.027774 2.761947 2.719359 2.092723 16 H 2.964053 2.761930 3.142876 3.456767 2.098184 11 12 13 14 15 11 H 0.000000 12 H 1.756357 0.000000 13 H 2.441302 3.047961 0.000000 14 C 3.344249 2.702066 2.075825 0.000000 15 H 3.717887 2.556231 3.041714 1.070698 0.000000 16 H 4.243205 3.767383 2.426982 1.074376 1.817498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762086 3.8102530 2.3809409 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4040831358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668853365 A.U. after 10 cycles Convg = 0.9558D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 2.03D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004246187 -0.001197505 -0.000268780 2 6 -0.002010542 0.000435326 -0.000523502 3 1 0.000234310 -0.000068262 0.000181551 4 1 0.000276254 -0.000253709 -0.000018779 5 1 -0.000539304 0.000412612 0.000164355 6 6 -0.019762103 0.000473016 0.003098978 7 1 -0.001027533 -0.000321711 -0.000109324 8 1 -0.002994901 0.000510203 0.000667999 9 6 -0.004244308 -0.001199871 0.000268758 10 6 0.002011244 0.000437676 0.000522994 11 1 -0.000234226 -0.000068370 -0.000181498 12 1 -0.000275983 -0.000253777 0.000018779 13 1 0.000539272 0.000413077 -0.000164497 14 6 0.019759762 0.000489462 -0.003098451 15 1 0.001027530 -0.000320777 0.000109406 16 1 0.002994341 0.000512609 -0.000667989 ------------------------------------------------------------------- Cartesian Forces: Max 0.019762103 RMS 0.004261923 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45547 # 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 -0.763903 1.223433 0.220225 2 6 0 -1.417337 -0.029984 -0.289071 3 1 0 -1.241042 2.111138 -0.177879 4 1 0 -0.806525 1.272216 1.301686 5 1 0 -1.871056 0.020759 -1.263208 6 6 0 -1.275654 -1.195580 0.309435 7 1 0 -0.827840 -1.284490 1.278095 8 1 0 -1.615565 -2.112161 -0.136183 9 6 0 0.762955 1.224003 -0.220227 10 6 0 1.417343 -0.028913 0.289079 11 1 0 1.239427 2.112072 0.177861 12 1 0 0.805536 1.272801 -1.301689 13 1 0 1.870992 0.022178 1.263231 14 6 0 1.276596 -1.194615 -0.309440 15 1 0 0.828874 -1.283871 -1.278111 16 1 0 1.617214 -2.110931 0.136184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502469 0.000000 3 H 1.083590 2.151243 0.000000 4 H 1.083400 2.144603 1.755479 0.000000 5 H 2.207438 1.075815 2.438142 3.045989 0.000000 6 C 2.474161 1.317914 3.342612 2.700863 2.075377 7 H 2.722656 2.092200 3.717645 2.556904 3.041413 8 H 3.461003 2.097172 4.240077 3.765105 2.425862 9 C 1.589117 2.516127 2.191986 2.186735 3.077924 10 C 2.516138 2.893039 3.444543 2.768375 3.636707 11 H 2.191987 3.444535 2.505849 2.480778 4.015641 12 H 2.186733 2.768359 2.480774 3.062075 2.955205 13 H 3.077913 3.636684 4.015633 2.955194 4.515066 14 C 3.207981 2.934972 4.157380 3.608376 3.506355 15 H 3.326940 2.756066 4.125669 3.982897 2.998651 16 H 4.098142 3.704009 5.108241 4.321874 4.320929 6 7 8 9 10 6 C 0.000000 7 H 1.070861 0.000000 8 H 1.074354 1.818167 0.000000 9 C 3.207935 3.326880 4.098098 0.000000 10 C 2.934921 2.755989 3.703958 1.502469 0.000000 11 H 4.157343 4.125620 5.108203 1.083590 2.151241 12 H 3.608321 3.982831 4.321817 1.083400 2.144600 13 H 3.506286 2.998549 4.320861 2.207437 1.075816 14 C 2.626212 2.637612 3.039162 2.474166 1.317914 15 H 2.637639 3.046127 2.822294 2.722663 2.092200 16 H 3.039173 2.822278 3.244232 3.461007 2.097171 11 12 13 14 15 11 H 0.000000 12 H 1.755479 0.000000 13 H 2.438146 3.045993 0.000000 14 C 3.342607 2.700851 2.075376 0.000000 15 H 3.717638 2.556887 3.041413 1.070862 0.000000 16 H 4.240072 3.765095 2.425859 1.074354 1.818168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841280 3.7465202 2.3588096 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9245568373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671705526 A.U. after 10 cycles Convg = 0.8826D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.85D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002516676 -0.001346881 0.000216747 2 6 -0.002639737 0.000473100 -0.000282895 3 1 0.000139880 -0.000060632 0.000213295 4 1 0.000204699 -0.000267640 0.000023870 5 1 -0.000483970 0.000379290 0.000133898 6 6 -0.017453721 0.000582583 0.002409393 7 1 -0.001045303 -0.000295303 -0.000057325 8 1 -0.002601731 0.000525809 0.000548323 9 6 -0.002514806 -0.001348040 -0.000216789 10 6 0.002640239 0.000475851 0.000282501 11 1 -0.000139814 -0.000060675 -0.000213244 12 1 -0.000204418 -0.000267670 -0.000023871 13 1 0.000483893 0.000379706 -0.000134005 14 6 0.017451621 0.000597002 -0.002408981 15 1 0.001045330 -0.000294378 0.000057387 16 1 0.002601160 0.000527878 -0.000548303 ------------------------------------------------------------------- Cartesian Forces: Max 0.017453721 RMS 0.003737878 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76964 # 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 -0.760365 1.221029 0.220870 2 6 0 -1.422243 -0.028942 -0.289448 3 1 0 -1.238683 2.110074 -0.173230 4 1 0 -0.802777 1.266585 1.302573 5 1 0 -1.880709 0.028095 -1.261049 6 6 0 -1.304065 -1.194460 0.313235 7 1 0 -0.848507 -1.289946 1.277867 8 1 0 -1.666423 -2.104652 -0.127645 9 6 0 0.759419 1.221597 -0.220873 10 6 0 1.422249 -0.027866 0.289456 11 1 0 1.237069 2.111008 0.173212 12 1 0 0.801794 1.267169 -1.302576 13 1 0 1.880643 0.029522 1.261071 14 6 0 1.305003 -1.193471 -0.313239 15 1 0 0.849542 -1.289309 -1.277883 16 1 0 1.668062 -2.103382 0.127646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503641 0.000000 3 H 1.083745 2.150022 0.000000 4 H 1.083492 2.143982 1.754845 0.000000 5 H 2.207792 1.075850 2.435197 3.044331 0.000000 6 C 2.477645 1.317431 3.340788 2.699411 2.074977 7 H 2.725804 2.091837 3.717265 2.557059 3.041179 8 H 3.464471 2.096276 4.236621 3.762531 2.424693 9 C 1.582681 2.515591 2.187253 2.182514 3.078424 10 C 2.515601 2.902804 3.444623 2.766361 3.649210 11 H 2.187253 3.444616 2.499874 2.479814 4.014495 12 H 2.182512 2.766347 2.479810 3.059649 2.955140 13 H 3.078413 3.649189 4.014487 2.955130 4.528671 14 C 3.221929 2.965563 4.171733 3.620147 3.541092 15 H 3.337642 2.779664 4.139656 3.990176 3.031520 16 H 4.117968 3.745297 5.127661 4.340758 4.366400 6 7 8 9 10 6 C 0.000000 7 H 1.071058 0.000000 8 H 1.074304 1.818845 0.000000 9 C 3.221889 3.337588 4.117928 0.000000 10 C 2.965518 2.779593 3.745251 1.503641 0.000000 11 H 4.171700 4.139611 5.127628 1.083745 2.150020 12 H 3.620097 3.990116 4.340707 1.083492 2.143980 13 H 3.541029 3.031426 4.366338 2.207791 1.075850 14 C 2.683227 2.679279 3.113529 2.477650 1.317431 15 H 2.679305 3.068425 2.884079 2.725810 2.091837 16 H 3.113538 2.884061 3.344243 3.464474 2.096276 11 12 13 14 15 11 H 0.000000 12 H 1.754845 0.000000 13 H 2.435201 3.044334 0.000000 14 C 3.340783 2.699400 2.074977 0.000000 15 H 3.717258 2.557043 3.041179 1.071059 0.000000 16 H 4.236616 3.762522 2.424691 1.074304 1.818846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941668 3.6790562 2.3353329 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4011643350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674217126 A.U. after 10 cycles Convg = 0.8191D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.81D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001607313 -0.001428600 0.000505101 2 6 -0.003010467 0.000499514 -0.000107499 3 1 0.000098708 -0.000052931 0.000235643 4 1 0.000173045 -0.000273066 0.000048037 5 1 -0.000429165 0.000347262 0.000106543 6 6 -0.015376580 0.000652997 0.001840177 7 1 -0.001021533 -0.000259416 -0.000024447 8 1 -0.002224878 0.000505251 0.000432324 9 6 -0.001605492 -0.001429158 -0.000505152 10 6 0.003010795 0.000502468 0.000107192 11 1 -0.000098654 -0.000052949 -0.000235596 12 1 -0.000172764 -0.000273088 -0.000048039 13 1 0.000429060 0.000347628 -0.000106622 14 6 0.015374706 0.000665614 -0.001839857 15 1 0.001021571 -0.000258529 0.000024493 16 1 0.002224335 0.000507003 -0.000432299 ------------------------------------------------------------------- Cartesian Forces: Max 0.015376580 RMS 0.003300434 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08388 # 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 -0.757672 1.218181 0.222060 2 6 0 -1.428286 -0.027715 -0.289596 3 1 0 -1.236624 2.109055 -0.167512 4 1 0 -0.798948 1.260124 1.304033 5 1 0 -1.890326 0.035745 -1.259149 6 6 0 -1.332415 -1.193100 0.316541 7 1 0 -0.871202 -1.295329 1.278032 8 1 0 -1.715766 -2.096530 -0.120324 9 6 0 0.756730 1.218748 -0.222063 10 6 0 1.428293 -0.026633 0.289603 11 1 0 1.235011 2.109989 0.167496 12 1 0 0.797971 1.260708 -1.304037 13 1 0 1.890257 0.037180 1.259170 14 6 0 1.333349 -1.192089 -0.316545 15 1 0 0.872237 -1.294672 -1.278046 16 1 0 1.717396 -2.095221 0.120325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504584 0.000000 3 H 1.083890 2.148820 0.000000 4 H 1.083572 2.143420 1.754335 0.000000 5 H 2.207950 1.075891 2.432615 3.043044 0.000000 6 C 2.480632 1.317086 3.338819 2.697783 2.074639 7 H 2.728681 2.091565 3.716580 2.556606 3.040996 8 H 3.467345 2.095541 4.233055 3.759850 2.423632 9 C 1.578182 2.516451 2.183823 2.179636 3.079278 10 C 2.516459 2.914706 3.445562 2.765034 3.662753 11 H 2.183823 3.445557 2.494235 2.480116 4.013170 12 H 2.179634 2.765021 2.480113 3.058133 2.954572 13 H 3.079268 3.662733 4.013163 2.954561 4.542548 14 C 3.236026 2.997185 4.186230 3.631296 3.576054 15 H 3.349829 2.806175 4.155231 3.998372 3.066288 16 H 4.137021 3.786546 5.146360 4.357923 4.411306 6 7 8 9 10 6 C 0.000000 7 H 1.071276 0.000000 8 H 1.074242 1.819508 0.000000 9 C 3.235990 3.349780 4.136986 0.000000 10 C 2.997144 2.806110 3.786505 1.504584 0.000000 11 H 4.186201 4.155191 5.146331 1.083890 2.148819 12 H 3.631252 3.998317 4.357877 1.083572 2.143418 13 H 3.575997 3.066201 4.411250 2.207949 1.075891 14 C 2.739908 2.722752 3.186475 2.480635 1.317086 15 H 2.722777 3.094045 2.946364 2.728686 2.091565 16 H 3.186482 2.946345 3.441586 3.467348 2.095541 11 12 13 14 15 11 H 0.000000 12 H 1.754334 0.000000 13 H 2.432619 3.043047 0.000000 14 C 3.338814 2.697773 2.074638 0.000000 15 H 3.716572 2.556591 3.040996 1.071276 0.000000 16 H 4.233050 3.759841 2.423630 1.074242 1.819509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062435 3.6099030 2.3111651 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8566897355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676431594 A.U. after 10 cycles Convg = 0.7652D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.83D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131385 -0.001467484 0.000693595 2 6 -0.003137546 0.000520249 0.000015190 3 1 0.000083132 -0.000046818 0.000252938 4 1 0.000163166 -0.000274968 0.000062656 5 1 -0.000373199 0.000318759 0.000083715 6 6 -0.013518859 0.000697161 0.001379128 7 1 -0.000973334 -0.000223089 -0.000004788 8 1 -0.001889858 0.000468044 0.000329520 9 6 -0.001129640 -0.001467768 -0.000693648 10 6 0.003137726 0.000523220 -0.000015430 11 1 -0.000083087 -0.000046830 -0.000252896 12 1 -0.000162890 -0.000274998 -0.000062659 13 1 0.000373076 0.000319076 -0.000083773 14 6 0.013517193 0.000708183 -0.001378879 15 1 0.000973375 -0.000222256 0.000004823 16 1 0.001889362 0.000469519 -0.000329494 ------------------------------------------------------------------- Cartesian Forces: Max 0.013518859 RMS 0.002918946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39816 # 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 -0.755417 1.214902 0.223772 2 6 0 -1.435200 -0.026292 -0.289544 3 1 0 -1.234577 2.108080 -0.160620 4 1 0 -0.794690 1.252773 1.306042 5 1 0 -1.899693 0.043741 -1.257523 6 6 0 -1.360659 -1.191514 0.319365 7 1 0 -0.895594 -1.300572 1.278502 8 1 0 -1.763406 -2.087951 -0.114283 9 6 0 0.754479 1.215469 -0.223775 10 6 0 1.435207 -0.025203 0.289551 11 1 0 1.232965 2.109013 0.160605 12 1 0 0.793721 1.253355 -1.306046 13 1 0 1.899621 0.045184 1.257542 14 6 0 1.361590 -1.190479 -0.319368 15 1 0 0.896631 -1.299894 -1.278516 16 1 0 1.765026 -2.086605 0.114285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505377 0.000000 3 H 1.084029 2.147653 0.000000 4 H 1.083644 2.142931 1.753895 0.000000 5 H 2.207990 1.075938 2.430447 3.042146 0.000000 6 C 2.483202 1.316841 3.336705 2.695995 2.074365 7 H 2.731248 2.091347 3.715494 2.555486 3.040858 8 H 3.469750 2.094965 4.229479 3.757149 2.422743 9 C 1.574828 2.518131 2.181074 2.177534 3.079969 10 C 2.518138 2.928239 3.446925 2.763859 3.676921 11 H 2.181074 3.446920 2.488362 2.481241 4.011232 12 H 2.177532 2.763849 2.481238 3.057131 2.952964 13 H 3.079959 3.676902 4.011224 2.952953 4.556351 14 C 3.250012 3.029563 4.200688 3.641563 3.611011 15 H 3.363083 2.835059 4.172053 4.007071 3.102454 16 H 4.155066 3.827455 5.164162 4.373086 4.455378 6 7 8 9 10 6 C 0.000000 7 H 1.071505 0.000000 8 H 1.074177 1.820142 0.000000 9 C 3.249980 3.363040 4.155035 0.000000 10 C 3.029527 2.834999 3.827419 1.505377 0.000000 11 H 4.200662 4.172017 5.164137 1.084029 2.147652 12 H 3.641524 4.007021 4.373046 1.083644 2.142929 13 H 3.610958 3.102374 4.455327 2.207989 1.075938 14 C 2.796179 2.767704 3.257778 2.483205 1.316841 15 H 2.767729 3.122565 3.008699 2.731252 2.091348 16 H 3.257783 3.008679 3.535828 3.469752 2.094965 11 12 13 14 15 11 H 0.000000 12 H 1.753895 0.000000 13 H 2.430451 3.042150 0.000000 14 C 3.336700 2.695985 2.074364 0.000000 15 H 3.715486 2.555471 3.040858 1.071505 0.000000 16 H 4.229473 3.757141 2.422742 1.074177 1.820142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6202888 3.5404519 2.2867819 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3071473780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678383757 A.U. after 10 cycles Convg = 0.7205D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.84D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000869262 -0.001469435 0.000833937 2 6 -0.003075754 0.000531356 0.000099770 3 1 0.000076424 -0.000042832 0.000267982 4 1 0.000163134 -0.000275524 0.000072174 5 1 -0.000315474 0.000292805 0.000064682 6 6 -0.011864716 0.000720613 0.001009504 7 1 -0.000913228 -0.000190215 0.000006694 8 1 -0.001601619 0.000425979 0.000242443 9 6 -0.000867614 -0.001469604 -0.000833985 10 6 0.003075814 0.000534199 -0.000099959 11 1 -0.000076385 -0.000042845 -0.000267945 12 1 -0.000162866 -0.000275568 -0.000072178 13 1 0.000315342 0.000293072 -0.000064725 14 6 0.011863238 0.000730226 -0.001009309 15 1 0.000913266 -0.000189444 -0.000006667 16 1 0.001601176 0.000427219 -0.000242418 ------------------------------------------------------------------- Cartesian Forces: Max 0.011864716 RMS 0.002579685 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.71246 # 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 -0.753372 1.211213 0.226032 2 6 0 -1.442715 -0.024668 -0.289315 3 1 0 -1.232453 2.107137 -0.152400 4 1 0 -0.789770 1.244441 1.308623 5 1 0 -1.908542 0.052099 -1.256198 6 6 0 -1.388772 -1.189713 0.321726 7 1 0 -0.921488 -1.305666 1.279235 8 1 0 -1.809348 -2.079003 -0.109551 9 6 0 0.752438 1.211779 -0.226036 10 6 0 1.442722 -0.023573 0.289322 11 1 0 1.230842 2.108069 0.152385 12 1 0 0.788808 1.245023 -1.308626 13 1 0 1.908466 0.053550 1.256216 14 6 0 1.389700 -1.188656 -0.321728 15 1 0 0.922526 -1.304966 -1.279248 16 1 0 1.810958 -2.077620 0.109553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506047 0.000000 3 H 1.084163 2.146520 0.000000 4 H 1.083712 2.142518 1.753511 0.000000 5 H 2.207933 1.075988 2.428713 3.041650 0.000000 6 C 2.485425 1.316667 3.334434 2.694045 2.074151 7 H 2.733528 2.091168 3.713960 2.553675 3.040760 8 H 3.471775 2.094523 4.225921 3.754469 2.422031 9 C 1.572206 2.520219 2.178734 2.175925 3.080082 10 C 2.520224 2.942884 3.448420 2.762400 3.691250 11 H 2.178734 3.448416 2.482080 2.483065 4.008348 12 H 2.175923 2.762391 2.483062 3.056453 2.949833 13 H 3.080072 3.691233 4.008340 2.949821 4.569658 14 C 3.263767 3.062433 4.215046 3.650766 3.645697 15 H 3.377227 2.865919 4.190008 4.016031 3.139602 16 H 4.172024 3.867828 5.181039 4.386074 4.498406 6 7 8 9 10 6 C 0.000000 7 H 1.071738 0.000000 8 H 1.074113 1.820734 0.000000 9 C 3.263739 3.377187 4.171997 0.000000 10 C 3.062400 2.865864 3.867797 1.506047 0.000000 11 H 4.215024 4.189976 5.181017 1.084163 2.146519 12 H 3.650732 4.015986 4.386039 1.083712 2.142516 13 H 3.645648 3.139528 4.498360 2.207932 1.075988 14 C 2.852007 2.813959 3.327408 2.485427 1.316667 15 H 2.813983 3.153762 3.070905 2.733531 2.091168 16 H 3.327411 3.070884 3.626930 3.471777 2.094523 11 12 13 14 15 11 H 0.000000 12 H 1.753511 0.000000 13 H 2.428717 3.041653 0.000000 14 C 3.334429 2.694036 2.074151 0.000000 15 H 3.713953 2.553661 3.040760 1.071738 0.000000 16 H 4.225916 3.754461 2.422030 1.074113 1.820734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6361939 3.4716439 2.2625191 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7630133517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680103611 A.U. after 10 cycles Convg = 0.6670D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.83D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000714901 -0.001438141 0.000946016 2 6 -0.002885464 0.000529625 0.000158755 3 1 0.000071707 -0.000040852 0.000281308 4 1 0.000166732 -0.000274904 0.000078022 5 1 -0.000256843 0.000268085 0.000048585 6 6 -0.010397508 0.000727119 0.000715767 7 1 -0.000849220 -0.000161645 0.000013344 8 1 -0.001356469 0.000384338 0.000170213 9 6 -0.000713371 -0.001438275 -0.000946056 10 6 0.002885435 0.000532247 -0.000158905 11 1 -0.000071671 -0.000040869 -0.000281277 12 1 -0.000166473 -0.000274964 -0.000078026 13 1 0.000256710 0.000268303 -0.000048618 14 6 0.010396201 0.000735489 -0.000715615 15 1 0.000849255 -0.000160938 -0.000013322 16 1 0.001356079 0.000385382 -0.000170191 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397508 RMS 0.002276213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02676 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751403 1.207147 0.228886 2 6 0 -1.450582 -0.022849 -0.288923 3 1 0 -1.230258 2.106212 -0.142692 4 1 0 -0.784020 1.235045 1.311811 5 1 0 -1.916579 0.060805 -1.255210 6 6 0 -1.416739 -1.187709 0.323648 7 1 0 -0.948784 -1.310620 1.280220 8 1 0 -1.853650 -2.069736 -0.106148 9 6 0 0.750472 1.207712 -0.228889 10 6 0 1.450588 -0.021747 0.288929 11 1 0 1.228648 2.107144 0.142678 12 1 0 0.783067 1.235624 -1.311814 13 1 0 1.916499 0.062262 1.255227 14 6 0 1.417663 -1.186629 -0.323649 15 1 0 0.949823 -1.309898 -1.280232 16 1 0 1.855250 -2.068319 0.106151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506608 0.000000 3 H 1.084293 2.145420 0.000000 4 H 1.083775 2.142184 1.753179 0.000000 5 H 2.207777 1.076040 2.427432 3.041567 0.000000 6 C 2.487365 1.316543 3.331991 2.691939 2.073986 7 H 2.735583 2.091020 3.711960 2.551188 3.040698 8 H 3.473494 2.094187 4.222380 3.751839 2.421468 9 C 1.570091 2.522405 2.176701 2.174666 3.079269 10 C 2.522409 2.958159 3.449847 2.760306 3.705266 11 H 2.176701 3.449844 2.475410 2.485611 4.004254 12 H 2.174665 2.760299 2.485609 3.056006 2.944741 13 H 3.079259 3.705250 4.004246 2.944728 4.582007 14 C 3.277241 3.095549 4.229307 3.658777 3.679820 15 H 3.392215 2.898471 4.209105 4.025126 3.177376 16 H 4.187885 3.907500 5.197018 4.396769 4.540173 6 7 8 9 10 6 C 0.000000 7 H 1.071970 0.000000 8 H 1.074052 1.821279 0.000000 9 C 3.277216 3.392180 4.187862 0.000000 10 C 3.095519 2.898420 3.907472 1.506608 0.000000 11 H 4.229288 4.209076 5.196999 1.084293 2.145419 12 H 3.658747 4.025086 4.396740 1.083775 2.142182 13 H 3.679775 3.177307 4.540130 2.207776 1.076040 14 C 2.907375 2.861441 3.395391 2.487367 1.316543 15 H 2.861464 3.187574 3.132937 2.735585 2.091020 16 H 3.395392 3.132914 3.714971 3.473495 2.094186 11 12 13 14 15 11 H 0.000000 12 H 1.753179 0.000000 13 H 2.427436 3.041570 0.000000 14 C 3.331986 2.691931 2.073986 0.000000 15 H 3.711953 2.551174 3.040698 1.071970 0.000000 16 H 4.222376 3.751832 2.421468 1.074052 1.821279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538125 3.4041340 2.2386187 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2311781252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681617782 A.U. after 10 cycles Convg = 0.6463D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.89D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618702 -0.001379844 0.001034175 2 6 -0.002618385 0.000514537 0.000201092 3 1 0.000067222 -0.000040694 0.000292082 4 1 0.000170756 -0.000272499 0.000080272 5 1 -0.000199143 0.000243801 0.000035119 6 6 -0.009100138 0.000720918 0.000484984 7 1 -0.000785774 -0.000136896 0.000016966 8 1 -0.001148595 0.000345131 0.000111096 9 6 -0.000617304 -0.001379980 -0.001034205 10 6 0.002618295 0.000516885 -0.000201214 11 1 -0.000067187 -0.000040713 -0.000292056 12 1 -0.000170508 -0.000272574 -0.000080276 13 1 0.000199015 0.000243971 -0.000035145 14 6 0.009098985 0.000728195 -0.000484865 15 1 0.000785804 -0.000136250 -0.000016947 16 1 0.001148255 0.000346011 -0.000111079 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100138 RMS 0.002004876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34106 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749419 1.202740 0.232370 2 6 0 -1.458580 -0.020850 -0.288372 3 1 0 -1.228023 2.105288 -0.131373 4 1 0 -0.777328 1.224529 1.315627 5 1 0 -1.923519 0.069816 -1.254598 6 6 0 -1.444544 -1.185511 0.325157 7 1 0 -0.977437 -1.315443 1.281471 8 1 0 -1.896378 -2.060187 -0.104085 9 6 0 0.748493 1.203305 -0.232373 10 6 0 1.458586 -0.019741 0.288377 11 1 0 1.226413 2.106219 0.131361 12 1 0 0.776385 1.225105 -1.315631 13 1 0 1.923433 0.071279 1.254614 14 6 0 1.445465 -1.184409 -0.325158 15 1 0 0.978477 -1.314697 -1.281483 16 1 0 1.897967 -2.058738 0.104088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507068 0.000000 3 H 1.084419 2.144357 0.000000 4 H 1.083836 2.141935 1.752904 0.000000 5 H 2.207511 1.076096 2.426622 3.041903 0.000000 6 C 2.489086 1.316454 3.329363 2.689703 2.073858 7 H 2.737489 2.090903 3.709491 2.548071 3.040668 8 H 3.474969 2.093926 4.218842 3.749296 2.421019 9 C 1.568351 2.524452 2.174946 2.173680 3.077237 10 C 2.524456 2.973633 3.451058 2.757310 3.718524 11 H 2.174946 3.451055 2.468458 2.488944 3.998736 12 H 2.173680 2.757305 2.488943 3.055739 2.937328 13 H 3.077227 3.718509 3.998728 2.937315 4.592950 14 C 3.290415 3.128690 4.243489 3.665511 3.713084 15 H 3.408058 2.932500 4.229384 4.034291 3.215460 16 H 4.202659 3.946317 5.212136 4.405096 4.580450 6 7 8 9 10 6 C 0.000000 7 H 1.072198 0.000000 8 H 1.073993 1.821775 0.000000 9 C 3.290394 3.408027 4.202640 0.000000 10 C 3.128664 2.932454 3.946293 1.507068 0.000000 11 H 4.243472 4.229359 5.212121 1.084419 2.144356 12 H 3.665485 4.034255 4.405071 1.083836 2.141934 13 H 3.713043 3.215396 4.580412 2.207510 1.076096 14 C 2.962274 2.910134 3.461759 2.489087 1.316454 15 H 2.910157 3.224024 3.194810 2.737491 2.090903 16 H 3.461759 3.194787 3.800052 3.474970 2.093926 11 12 13 14 15 11 H 0.000000 12 H 1.752904 0.000000 13 H 2.426626 3.041906 0.000000 14 C 3.329358 2.689696 2.073858 0.000000 15 H 3.709483 2.548059 3.040668 1.072198 0.000000 16 H 4.218838 3.749289 2.421018 1.073993 1.821775 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6729883 3.3383875 2.2152612 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7164019527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682950183 A.U. after 10 cycles Convg = 0.6123D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.89D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555399 -0.001302121 0.001096747 2 6 -0.002314753 0.000487197 0.000232102 3 1 0.000063054 -0.000042230 0.000299036 4 1 0.000173318 -0.000267634 0.000078622 5 1 -0.000144606 0.000219616 0.000024454 6 6 -0.007955602 0.000706364 0.000306868 7 1 -0.000724909 -0.000115092 0.000018297 8 1 -0.000972480 0.000309119 0.000063626 9 6 -0.000554139 -0.001302276 -0.001096764 10 6 0.002314627 0.000489249 -0.000232204 11 1 -0.000063019 -0.000042252 -0.000299013 12 1 -0.000173082 -0.000267722 -0.000078626 13 1 0.000144487 0.000219743 -0.000024476 14 6 0.007954585 0.000712681 -0.000306775 15 1 0.000724933 -0.000114505 -0.000018281 16 1 0.000972186 0.000309862 -0.000063613 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955602 RMS 0.001762982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65537 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747359 1.198029 0.236501 2 6 0 -1.466523 -0.018691 -0.287663 3 1 0 -1.225774 2.104340 -0.118390 4 1 0 -0.769635 1.212878 1.320064 5 1 0 -1.929119 0.079064 -1.254388 6 6 0 -1.472171 -1.183124 0.326287 7 1 0 -1.007415 -1.320124 1.283008 8 1 0 -1.937595 -2.050383 -0.103348 9 6 0 0.746438 1.198594 -0.236504 10 6 0 1.466528 -0.017575 0.287668 11 1 0 1.224165 2.105270 0.118379 12 1 0 0.768702 1.213450 -1.320067 13 1 0 1.929028 0.080532 1.254403 14 6 0 1.473089 -1.182000 -0.326288 15 1 0 1.008456 -1.319354 -1.283019 16 1 0 1.939174 -2.048901 0.103351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507433 0.000000 3 H 1.084541 2.143333 0.000000 4 H 1.083894 2.141775 1.752689 0.000000 5 H 2.207122 1.076155 2.426299 3.042654 0.000000 6 C 2.490644 1.316385 3.326540 2.687374 2.073753 7 H 2.739325 2.090817 3.706555 2.544408 3.040665 8 H 3.476253 2.093717 4.215286 3.746879 2.420642 9 C 1.566896 2.526182 2.173464 2.172921 3.073766 10 C 2.526184 2.988945 3.451941 2.753231 3.730642 11 H 2.173464 3.451939 2.461353 2.493120 3.991641 12 H 2.172920 2.753227 2.493119 3.055614 2.927350 13 H 3.073755 3.730627 3.991633 2.927337 4.602101 14 C 3.303280 3.161660 4.257595 3.670930 3.745219 15 H 3.424770 2.967824 4.250862 4.043495 3.253573 16 H 4.216366 3.984145 5.226421 4.411036 4.619024 6 7 8 9 10 6 C 0.000000 7 H 1.072419 0.000000 8 H 1.073938 1.822222 0.000000 9 C 3.303262 3.424742 4.216350 0.000000 10 C 3.161637 2.967782 3.984124 1.507432 0.000000 11 H 4.257581 4.250839 5.226408 1.084541 2.143332 12 H 3.670908 4.043463 4.411015 1.083894 2.141774 13 H 3.745182 3.253514 4.618989 2.207122 1.076155 14 C 3.016689 2.960036 3.526550 2.490644 1.316385 15 H 2.960057 3.263163 3.256569 2.739326 2.090816 16 H 3.526549 3.256546 3.882275 3.476254 2.093717 11 12 13 14 15 11 H 0.000000 12 H 1.752689 0.000000 13 H 2.426303 3.042657 0.000000 14 C 3.326536 2.687367 2.073753 0.000000 15 H 3.706548 2.544396 3.040665 1.072419 0.000000 16 H 4.215282 3.746874 2.420642 1.073938 1.822223 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6935815 3.2747230 2.1925792 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2220409715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684122259 A.U. after 10 cycles Convg = 0.5587D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.83D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510241 -0.001212043 0.001130469 2 6 -0.002004457 0.000449244 0.000254318 3 1 0.000059650 -0.000045289 0.000300959 4 1 0.000173154 -0.000259791 0.000072902 5 1 -0.000095382 0.000195470 0.000016912 6 6 -0.006947547 0.000687089 0.000173351 7 1 -0.000667151 -0.000095400 0.000017532 8 1 -0.000823407 0.000276627 0.000026794 9 6 -0.000509117 -0.001212222 -0.001130475 10 6 0.002004315 0.000451005 -0.000254406 11 1 -0.000059614 -0.000045313 -0.000300939 12 1 -0.000172932 -0.000259887 -0.000072906 13 1 0.000095276 0.000195557 -0.000016931 14 6 0.006946648 0.000692566 -0.000173276 15 1 0.000667169 -0.000094868 -0.000017518 16 1 0.000823153 0.000277255 -0.000026785 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947547 RMS 0.001548066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96967 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745184 1.193051 0.241260 2 6 0 -1.474267 -0.016403 -0.286797 3 1 0 -1.223522 2.103336 -0.103781 4 1 0 -0.760947 1.200131 1.325071 5 1 0 -1.933218 0.088459 -1.254584 6 6 0 -1.499604 -1.180548 0.327082 7 1 0 -1.038671 -1.324632 1.284849 8 1 0 -1.977376 -2.040341 -0.103874 9 6 0 0.744267 1.193614 -0.241264 10 6 0 1.474271 -0.015281 0.286802 11 1 0 1.221914 2.104265 0.103770 12 1 0 0.760025 1.200697 -1.325075 13 1 0 1.933122 0.089931 1.254598 14 6 0 1.500519 -1.179403 -0.327083 15 1 0 1.039713 -1.323838 -1.284858 16 1 0 1.978946 -2.038828 0.103878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507709 0.000000 3 H 1.084657 2.142350 0.000000 4 H 1.083949 2.141705 1.752534 0.000000 5 H 2.206603 1.076217 2.426467 3.043789 0.000000 6 C 2.492085 1.316329 3.323516 2.685000 2.073661 7 H 2.741156 2.090760 3.703165 2.540310 3.040684 8 H 3.477389 2.093538 4.211692 3.744628 2.420304 9 C 1.565661 2.527471 2.172254 2.172353 3.068731 10 C 2.527472 3.003813 3.452416 2.747986 3.741338 11 H 2.172254 3.452415 2.454228 2.498154 3.982896 12 H 2.172353 2.747984 2.498154 3.055590 2.914721 13 H 3.068721 3.741324 3.982888 2.914708 4.609184 14 C 3.315830 3.194298 4.271608 3.675054 3.776014 15 H 3.442328 3.004265 4.273488 4.052718 3.291477 16 H 4.229042 4.020884 5.239890 4.414655 4.655727 6 7 8 9 10 6 C 0.000000 7 H 1.072631 0.000000 8 H 1.073887 1.822624 0.000000 9 C 3.315814 3.442303 4.229028 0.000000 10 C 3.194277 3.004226 4.020866 1.507709 0.000000 11 H 4.271596 4.273468 5.239879 1.084657 2.142349 12 H 3.675034 4.052690 4.414637 1.083948 2.141704 13 H 3.775979 3.291422 4.655696 2.206602 1.076217 14 C 3.070614 3.011129 3.589817 2.492085 1.316329 15 H 3.011149 3.305008 3.318272 2.741157 2.090760 16 H 3.589816 3.318249 3.961773 3.477389 2.093538 11 12 13 14 15 11 H 0.000000 12 H 1.752534 0.000000 13 H 2.426471 3.043792 0.000000 14 C 3.323512 2.684994 2.073661 0.000000 15 H 3.703158 2.540299 3.040684 1.072631 0.000000 16 H 4.211689 3.744623 2.420304 1.073887 1.822624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154856 3.2133239 2.1706581 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7502300605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685152993 A.U. after 10 cycles Convg = 0.4775D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-15 1.76D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473650 -0.001115299 0.001132541 2 6 -0.001708634 0.000402390 0.000268618 3 1 0.000057282 -0.000049538 0.000296899 4 1 0.000169421 -0.000248632 0.000063335 5 1 -0.000053201 0.000171440 0.000012664 6 6 -0.006060484 0.000665600 0.000077963 7 1 -0.000612234 -0.000077194 0.000014766 8 1 -0.000697352 0.000247744 -0.000000164 9 6 -0.000472654 -0.001115498 -0.001132536 10 6 0.001708493 0.000403878 -0.000268696 11 1 -0.000057244 -0.000049564 -0.000296882 12 1 -0.000169214 -0.000248732 -0.000063338 13 1 0.000053109 0.000171494 -0.000012681 14 6 0.006059685 0.000670346 -0.000077904 15 1 0.000612244 -0.000076712 -0.000014753 16 1 0.000697133 0.000248277 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060484 RMS 0.001357553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.28397 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742875 1.187836 0.246588 2 6 0 -1.481717 -0.014024 -0.285780 3 1 0 -1.221260 2.102235 -0.087691 4 1 0 -0.751346 1.186380 1.330554 5 1 0 -1.935759 0.097891 -1.255164 6 6 0 -1.526837 -1.177776 0.327601 7 1 0 -1.071128 -1.328912 1.287004 8 1 0 -2.015827 -2.030072 -0.105542 9 6 0 0.741962 1.188398 -0.246592 10 6 0 1.481719 -0.012895 0.285784 11 1 0 1.219652 2.103163 0.087681 12 1 0 0.750435 1.186941 -1.330558 13 1 0 1.935659 0.099366 1.255177 14 6 0 1.527748 -1.176609 -0.327602 15 1 0 1.072172 -1.328092 -1.287012 16 1 0 2.017388 -2.028529 0.105546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507903 0.000000 3 H 1.084768 2.141408 0.000000 4 H 1.084000 2.141716 1.752435 0.000000 5 H 2.205949 1.076283 2.427117 3.045255 0.000000 6 C 2.493447 1.316279 3.320289 2.682636 2.073569 7 H 2.743034 2.090732 3.699337 2.535912 3.040718 8 H 3.478410 2.093372 4.208042 3.742572 2.419973 9 C 1.564598 2.528261 2.171310 2.171950 3.062126 10 C 2.528262 3.018052 3.452442 2.741604 3.750460 11 H 2.171310 3.452441 2.447204 2.504009 3.972527 12 H 2.171949 2.741602 2.504009 3.055628 2.899544 13 H 3.062116 3.750447 3.972519 2.899531 4.614075 14 C 3.328065 3.226488 4.285489 3.677971 3.805339 15 H 3.460667 3.041642 4.297131 4.061951 3.328977 16 H 4.240748 4.056488 5.252560 4.416127 4.690476 6 7 8 9 10 6 C 0.000000 7 H 1.072830 0.000000 8 H 1.073840 1.822982 0.000000 9 C 3.328052 3.460645 4.240737 0.000000 10 C 3.226470 3.041607 4.056472 1.507903 0.000000 11 H 4.285478 4.297114 5.252551 1.084768 2.141408 12 H 3.677954 4.061925 4.416112 1.084000 2.141715 13 H 3.805307 3.328927 4.690447 2.205949 1.076283 14 C 3.124065 3.063381 3.651662 2.493447 1.316279 15 H 3.063400 3.349521 3.379998 2.743034 2.090731 16 H 3.651660 3.379976 4.038735 3.478410 2.093372 11 12 13 14 15 11 H 0.000000 12 H 1.752435 0.000000 13 H 2.427120 3.045258 0.000000 14 C 3.320284 2.682630 2.073569 0.000000 15 H 3.699330 2.535903 3.040718 1.072831 0.000000 16 H 4.208038 3.742568 2.419973 1.073840 1.822982 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7386383 3.1542363 2.1495291 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3017908299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686058817 A.U. after 9 cycles Convg = 0.8035D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-15 1.69D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439181 -0.001016056 0.001101751 2 6 -0.001440852 0.000348318 0.000275178 3 1 0.000055896 -0.000054427 0.000286283 4 1 0.000161676 -0.000234024 0.000050653 5 1 -0.000019167 0.000147665 0.000011522 6 6 -0.005279729 0.000643303 0.000015240 7 1 -0.000559561 -0.000060085 0.000010285 8 1 -0.000590816 0.000222341 -0.000018041 9 6 -0.000438305 -0.001016267 -0.001101738 10 6 0.001440723 0.000349565 -0.000275248 11 1 -0.000055854 -0.000054455 -0.000286269 12 1 -0.000161486 -0.000234124 -0.000050657 13 1 0.000019090 0.000147692 -0.000011536 14 6 0.005279013 0.000647411 -0.000015193 15 1 0.000559564 -0.000059651 -0.000010275 16 1 0.000590625 0.000222793 0.000018043 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279729 RMS 0.001188665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59828 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740434 1.182413 0.252382 2 6 0 -1.488828 -0.011600 -0.284623 3 1 0 -1.218962 2.100990 -0.070378 4 1 0 -0.740989 1.171779 1.336377 5 1 0 -1.936795 0.107232 -1.256085 6 6 0 -1.553879 -1.174793 0.327919 7 1 0 -1.104683 -1.332883 1.289478 8 1 0 -2.053095 -2.019579 -0.108157 9 6 0 0.739526 1.182974 -0.252386 10 6 0 1.488830 -0.010465 0.284626 11 1 0 1.217355 2.101917 0.070369 12 1 0 0.740090 1.172334 -1.336380 13 1 0 1.936689 0.108708 1.256096 14 6 0 1.554786 -1.173605 -0.327919 15 1 0 1.105727 -1.332037 -1.289486 16 1 0 2.054646 -2.018008 0.108161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508024 0.000000 3 H 1.084871 2.140506 0.000000 4 H 1.084047 2.141796 1.752384 0.000000 5 H 2.205168 1.076352 2.428220 3.046977 0.000000 6 C 2.494759 1.316229 3.316861 2.680332 2.073471 7 H 2.744989 2.090730 3.695098 2.531365 3.040762 8 H 3.479342 2.093207 4.204318 3.740731 2.419626 9 C 1.563673 2.528559 2.170612 2.171686 3.054068 10 C 2.528560 3.031582 3.452015 2.734223 3.757998 11 H 2.170612 3.452014 2.440379 2.510586 3.960670 12 H 2.171686 2.734222 2.510586 3.055687 2.882117 13 H 3.054058 3.757986 3.960663 2.882105 4.616810 14 C 3.340001 3.258177 4.299183 3.679850 3.833168 15 H 3.479674 3.079776 4.321583 4.071193 3.365940 16 H 4.251584 4.090985 5.264459 4.415749 4.723284 6 7 8 9 10 6 C 0.000000 7 H 1.073017 0.000000 8 H 1.073798 1.823299 0.000000 9 C 3.339990 3.479654 4.251574 0.000000 10 C 3.258160 3.079744 4.090971 1.508024 0.000000 11 H 4.299174 4.321567 5.264451 1.084871 2.140505 12 H 3.679836 4.071171 4.415736 1.084047 2.141795 13 H 3.833139 3.365895 4.723258 2.205167 1.076352 14 C 3.177094 3.116749 3.712246 2.494759 1.316229 15 H 3.116766 3.396612 3.441861 2.744989 2.090729 16 H 3.712244 3.441841 4.113433 3.479342 2.093207 11 12 13 14 15 11 H 0.000000 12 H 1.752384 0.000000 13 H 2.428224 3.046979 0.000000 14 C 3.316857 2.680327 2.073471 0.000000 15 H 3.695092 2.531356 3.040762 1.073017 0.000000 16 H 4.204315 3.740727 2.419626 1.073798 1.823300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630259 3.0973691 2.1291650 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8761087403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686853594 A.U. after 9 cycles Convg = 0.6170D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-15 1.62D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402624 -0.000917180 0.001039214 2 6 -0.001208067 0.000288634 0.000274073 3 1 0.000055131 -0.000059197 0.000269023 4 1 0.000149909 -0.000216075 0.000036067 5 1 0.000006415 0.000124296 0.000012859 6 6 -0.004591358 0.000620830 -0.000019750 7 1 -0.000508602 -0.000043859 0.000004688 8 1 -0.000500622 0.000200033 -0.000027870 9 6 -0.000401855 -0.000917393 -0.001039196 10 6 0.001207961 0.000289675 -0.000274135 11 1 -0.000055086 -0.000059228 -0.000269011 12 1 -0.000149735 -0.000216171 -0.000036070 13 1 -0.000006477 0.000124303 -0.000012870 14 6 0.004590711 0.000624383 0.000019788 15 1 0.000508598 -0.000043468 -0.000004679 16 1 0.000500454 0.000200418 0.000027871 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591358 RMS 0.001038506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91260 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737886 1.176806 0.258501 2 6 0 -1.495605 -0.009185 -0.283347 3 1 0 -1.216594 2.099551 -0.052199 4 1 0 -0.730103 1.156529 1.342372 5 1 0 -1.936467 0.116336 -1.257293 6 6 0 -1.580764 -1.171580 0.328132 7 1 0 -1.139223 -1.336442 1.292286 8 1 0 -2.089366 -2.008861 -0.111466 9 6 0 0.736983 1.177366 -0.258505 10 6 0 1.495605 -0.008045 0.283351 11 1 0 1.214989 2.100477 0.052190 12 1 0 0.729216 1.157076 -1.342375 13 1 0 1.936357 0.117812 1.257303 14 6 0 1.581668 -1.170371 -0.328132 15 1 0 1.140267 -1.335569 -1.292293 16 1 0 2.090908 -2.007262 0.111470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508083 0.000000 3 H 1.084967 2.139637 0.000000 4 H 1.084088 2.141926 1.752367 0.000000 5 H 2.204275 1.076423 2.429735 3.048864 0.000000 6 C 2.496038 1.316176 3.313241 2.678133 2.073361 7 H 2.747034 2.090751 3.690484 2.526815 3.040809 8 H 3.480208 2.093036 4.200511 3.739109 2.419248 9 C 1.562861 2.528432 2.170127 2.171539 3.044782 10 C 2.528432 3.044418 3.451170 2.726084 3.764063 11 H 2.170127 3.451170 2.433823 2.517735 3.947561 12 H 2.171539 2.726083 2.517735 3.055729 2.862909 13 H 3.044774 3.764053 3.947554 2.862897 4.617571 14 C 3.351673 3.289371 4.312632 3.680942 3.859563 15 H 3.499207 3.118507 4.346571 4.080478 3.402286 16 H 4.261688 4.124471 5.275630 4.413933 4.754254 6 7 8 9 10 6 C 0.000000 7 H 1.073188 0.000000 8 H 1.073761 1.823579 0.000000 9 C 3.351662 3.499190 4.261680 0.000000 10 C 3.289356 3.118478 4.124459 1.508082 0.000000 11 H 4.312625 4.346557 5.275623 1.084967 2.139636 12 H 3.680929 4.080458 4.413921 1.084088 2.141925 13 H 3.859537 3.402245 4.754231 2.204274 1.076423 14 C 3.229808 3.171211 3.771803 2.496039 1.316176 15 H 3.171227 3.446176 3.504027 2.747034 2.090751 16 H 3.771801 3.504008 4.186214 3.480208 2.093036 11 12 13 14 15 11 H 0.000000 12 H 1.752367 0.000000 13 H 2.429738 3.048866 0.000000 14 C 3.313238 2.678129 2.073361 0.000000 15 H 3.690478 2.526807 3.040809 1.073188 0.000000 16 H 4.200508 3.739106 2.419248 1.073761 1.823579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7886815 3.0425100 2.1094828 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4711681907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687548780 A.U. after 9 cycles Convg = 0.5268D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.33D-15 1.53D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361832 -0.000820485 0.000948518 2 6 -0.001011498 0.000224935 0.000265534 3 1 0.000054393 -0.000063035 0.000245620 4 1 0.000134537 -0.000195216 0.000021088 5 1 0.000023960 0.000101476 0.000015763 6 6 -0.003982293 0.000598358 -0.000031716 7 1 -0.000458949 -0.000028430 -0.000001246 8 1 -0.000424016 0.000180257 -0.000030934 9 6 -0.000361159 -0.000820689 -0.000948498 10 6 0.001011422 0.000225803 -0.000265588 11 1 -0.000054345 -0.000063067 -0.000245609 12 1 -0.000134382 -0.000195305 -0.000021091 13 1 -0.000024008 0.000101469 -0.000015771 14 6 0.003981701 0.000601425 0.000031746 15 1 0.000458938 -0.000028081 0.000001252 16 1 0.000423868 0.000180584 0.000030934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982293 RMS 0.000904271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22693 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735273 1.171035 0.264776 2 6 0 -1.502085 -0.006842 -0.281986 3 1 0 -1.214124 2.097871 -0.033589 4 1 0 -0.718971 1.140868 1.348357 5 1 0 -1.934974 0.125034 -1.258743 6 6 0 -1.607550 -1.168107 0.328356 7 1 0 -1.174643 -1.339453 1.295463 8 1 0 -2.124856 -1.997914 -0.115159 9 6 0 0.734375 1.171593 -0.264779 10 6 0 1.502084 -0.005696 0.281989 11 1 0 1.212519 2.098795 0.033581 12 1 0 0.718096 1.141408 -1.348359 13 1 0 1.934859 0.126510 1.258752 14 6 0 1.608450 -1.166877 -0.328355 15 1 0 1.175688 -1.338553 -1.295469 16 1 0 2.126389 -1.996288 0.115163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508093 0.000000 3 H 1.085055 2.138794 0.000000 4 H 1.084123 2.142084 1.752371 0.000000 5 H 2.203295 1.076493 2.431607 3.050827 0.000000 6 C 2.497297 1.316121 3.309441 2.676068 2.073234 7 H 2.749166 2.090793 3.685531 2.522386 3.040854 8 H 3.481024 2.092855 4.196611 3.737692 2.418832 9 C 1.562144 2.527995 2.169812 2.171489 3.034579 10 C 2.527995 3.056649 3.449981 2.717506 3.768861 11 H 2.169812 3.449981 2.427573 2.525255 3.933516 12 H 2.171489 2.717505 2.525256 3.055723 2.842504 13 H 3.034572 3.768851 3.933510 2.842493 4.616642 14 C 3.363135 3.320130 4.325782 3.681568 3.884651 15 H 3.519114 3.157700 4.371790 4.089875 3.437972 16 H 4.271232 4.157096 5.286141 4.411189 4.783544 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.073727 1.823823 0.000000 9 C 3.363126 3.519099 4.271225 0.000000 10 C 3.320116 3.157674 4.157085 1.508092 0.000000 11 H 4.325775 4.371778 5.286135 1.085055 2.138794 12 H 3.681557 4.089857 4.411180 1.084123 2.142084 13 H 3.884627 3.437935 4.783523 2.203295 1.076493 14 C 3.282366 3.226790 3.830620 2.497297 1.316121 15 H 3.226805 3.498140 3.566718 2.749166 2.090793 16 H 3.830618 3.566700 4.257480 3.481024 2.092855 11 12 13 14 15 11 H 0.000000 12 H 1.752371 0.000000 13 H 2.431610 3.050829 0.000000 14 C 3.309438 2.676065 2.073234 0.000000 15 H 3.685525 2.522379 3.040854 1.073343 0.000000 16 H 4.196608 3.737689 2.418832 1.073727 1.823823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8156782 2.9893607 2.0903578 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0838350460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688153821 A.U. after 9 cycles Convg = 0.5079D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-15 1.47D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316315 -0.000727074 0.000835682 2 6 -0.000848064 0.000158711 0.000250173 3 1 0.000053035 -0.000065174 0.000217166 4 1 0.000116396 -0.000172162 0.000007260 5 1 0.000034641 0.000079324 0.000019214 6 6 -0.003440643 0.000575955 -0.000025330 7 1 -0.000410589 -0.000013746 -0.000006704 8 1 -0.000358501 0.000162345 -0.000028761 9 6 -0.000315728 -0.000727259 -0.000835662 10 6 0.000848022 0.000159439 -0.000250219 11 1 -0.000052985 -0.000065206 -0.000217157 12 1 -0.000116261 -0.000172240 -0.000007263 13 1 -0.000034675 0.000079308 -0.000019219 14 6 0.003440097 0.000578594 0.000025354 15 1 0.000410571 -0.000013436 0.000006707 16 1 0.000358370 0.000162622 0.000028760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440643 RMS 0.000783527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54127 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732653 1.165119 0.271018 2 6 0 -1.508323 -0.004643 -0.280583 3 1 0 -1.211530 2.095909 -0.015037 4 1 0 -0.707915 1.125062 1.354147 5 1 0 -1.932510 0.133124 -1.260416 6 6 0 -1.634310 -1.164337 0.328729 7 1 0 -1.210875 -1.341743 1.299087 8 1 0 -2.159780 -1.986739 -0.118889 9 6 0 0.731760 1.165675 -0.271021 10 6 0 1.508321 -0.003492 0.280585 11 1 0 1.209927 2.096832 0.015029 12 1 0 0.707053 1.125595 -1.354149 13 1 0 1.932390 0.134599 1.260424 14 6 0 1.635207 -1.163087 -0.328728 15 1 0 1.211920 -1.340816 -1.299091 16 1 0 2.161304 -1.985085 0.118894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 0.000000 3 H 1.085136 2.137971 0.000000 4 H 1.084152 2.142248 1.752380 0.000000 5 H 2.202262 1.076563 2.433784 3.052787 0.000000 6 C 2.498536 1.316064 3.305469 2.674142 2.073092 7 H 2.751359 2.090853 3.680268 2.518160 3.040895 8 H 3.481799 2.092664 4.192610 3.736449 2.418378 9 C 1.561509 2.527391 2.169616 2.171516 3.023805 10 C 2.527391 3.068396 3.448545 2.708851 3.772620 11 H 2.169616 3.448545 2.421643 2.532921 3.918904 12 H 2.171517 2.708851 2.532921 3.055651 2.821537 13 H 3.023798 3.772611 3.918899 2.821527 4.614335 14 C 3.374463 3.350536 4.338590 3.682108 3.908556 15 H 3.539253 3.197254 4.396928 4.099511 3.472957 16 H 4.280411 4.189021 5.296080 4.408094 4.811301 6 7 8 9 10 6 C 0.000000 7 H 1.073482 0.000000 8 H 1.073697 1.824033 0.000000 9 C 3.374455 3.539240 4.280404 0.000000 10 C 3.350524 3.197232 4.189011 1.508068 0.000000 11 H 4.338584 4.396917 5.296075 1.085136 2.137971 12 H 3.682098 4.099496 4.408085 1.084151 2.142248 13 H 3.908535 3.472924 4.811283 2.202261 1.076563 14 C 3.334965 3.283578 3.889005 2.498536 1.316064 15 H 3.283591 3.552529 3.630214 2.751360 2.090853 16 H 3.889003 3.630198 4.327623 3.481799 2.092664 11 12 13 14 15 11 H 0.000000 12 H 1.752380 0.000000 13 H 2.433787 3.052788 0.000000 14 C 3.305466 2.674140 2.073092 0.000000 15 H 3.680263 2.518154 3.040895 1.073482 0.000000 16 H 4.192607 3.736447 2.418379 1.073697 1.824033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8441140 2.9375893 2.0716473 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7103804369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688676708 A.U. after 9 cycles Convg = 0.5299D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267084 -0.000637559 0.000708487 2 6 -0.000711801 0.000091299 0.000229045 3 1 0.000050487 -0.000065055 0.000185249 4 1 0.000096631 -0.000147846 -0.000004096 5 1 0.000040170 0.000057914 0.000022390 6 6 -0.002956148 0.000553819 -0.000005280 7 1 -0.000363888 0.000000258 -0.000011123 8 1 -0.000301959 0.000145620 -0.000023010 9 6 -0.000266574 -0.000637719 -0.000708468 10 6 0.000711797 0.000091911 -0.000229082 11 1 -0.000050438 -0.000065087 -0.000185242 12 1 -0.000096516 -0.000147911 0.000004094 13 1 -0.000040191 0.000057893 -0.000022392 14 6 0.002955642 0.000556080 0.000005298 15 1 0.000363863 0.000000531 0.000011123 16 1 0.000301842 0.000145853 0.000023009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956148 RMS 0.000674406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85560 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730097 1.159081 0.277031 2 6 0 -1.514361 -0.002675 -0.279195 3 1 0 -1.208816 2.093630 0.002938 4 1 0 -0.697280 1.109392 1.359568 5 1 0 -1.929200 0.140353 -1.262345 6 6 0 -1.661123 -1.160225 0.329416 7 1 0 -1.247910 -1.343084 1.303300 8 1 0 -2.194316 -1.975354 -0.122287 9 6 0 0.729208 1.159636 -0.277034 10 6 0 1.514358 -0.001518 0.279198 11 1 0 1.207214 2.094552 -0.002945 12 1 0 0.696429 1.109918 -1.359571 13 1 0 1.929077 0.141826 1.262352 14 6 0 1.662016 -1.158954 -0.329415 15 1 0 1.248953 -1.342128 -1.303303 16 1 0 2.195831 -1.973674 0.122291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 H 1.085210 2.137160 0.000000 4 H 1.084174 2.142396 1.752381 0.000000 5 H 2.201212 1.076630 2.436224 3.054684 0.000000 6 C 2.499747 1.316005 3.301325 2.672335 2.072938 7 H 2.753577 2.090929 3.674708 2.514160 3.040934 8 H 3.482539 2.092468 4.188500 3.735328 2.417900 9 C 1.560948 2.526771 2.169485 2.171603 3.012791 10 C 2.526771 3.079763 3.446976 2.700494 3.775523 11 H 2.169485 3.446976 2.416037 2.540488 3.904110 12 H 2.171603 2.700494 2.540488 3.055511 2.800614 13 H 3.012785 3.775515 3.904105 2.800605 4.610901 14 C 3.385745 3.380662 4.351027 3.682980 3.931335 15 H 3.559514 3.237103 4.421689 4.109582 3.507148 16 H 4.289423 4.220373 5.305547 4.405252 4.837583 6 7 8 9 10 6 C 0.000000 7 H 1.073607 0.000000 8 H 1.073669 1.824211 0.000000 9 C 3.385738 3.559502 4.289418 0.000000 10 C 3.380651 3.237083 4.220365 1.508023 0.000000 11 H 4.351022 4.421679 5.305543 1.085211 2.137160 12 H 3.682971 4.109568 4.405245 1.084174 2.142396 13 H 3.931317 3.507119 4.837567 2.201212 1.076630 14 C 3.387819 3.341755 3.947241 2.499747 1.316005 15 H 3.341767 3.609530 3.694845 2.753577 2.090929 16 H 3.947239 3.694831 4.396955 3.482539 2.092468 11 12 13 14 15 11 H 0.000000 12 H 1.752381 0.000000 13 H 2.436227 3.054685 0.000000 14 C 3.301322 2.672332 2.072938 0.000000 15 H 3.674703 2.514155 3.040934 1.073608 0.000000 16 H 4.188497 3.735326 2.417900 1.073669 1.824211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8740894 2.8868919 2.0532206 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3471635473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689124590 A.U. after 9 cycles Convg = 0.6690D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.24D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.52D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216201 -0.000552275 0.000575578 2 6 -0.000595674 0.000023786 0.000203701 3 1 0.000046378 -0.000062404 0.000151745 4 1 0.000076541 -0.000123286 -0.000012075 5 1 0.000042532 0.000037247 0.000024939 6 6 -0.002520608 0.000532463 0.000023708 7 1 -0.000319547 0.000013686 -0.000014389 8 1 -0.000252723 0.000129465 -0.000015355 9 6 -0.000215761 -0.000552405 -0.000575561 10 6 0.000595708 0.000024300 -0.000203730 11 1 -0.000046331 -0.000062434 -0.000151739 12 1 -0.000076445 -0.000123337 0.000012072 13 1 -0.000042541 0.000037224 -0.000024938 14 6 0.002520135 0.000534385 -0.000023695 15 1 0.000319514 0.000013925 0.000014386 16 1 0.000252619 0.000129660 0.000015354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520608 RMS 0.000575716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16993 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727682 1.152954 0.282618 2 6 0 -1.520200 -0.001042 -0.277896 3 1 0 -1.206019 2.091012 0.019798 4 1 0 -0.687418 1.094161 1.364465 5 1 0 -1.925038 0.146392 -1.264629 6 6 0 -1.688055 -1.155715 0.330606 7 1 0 -1.285812 -1.343176 1.308326 8 1 0 -2.228563 -1.963806 -0.124967 9 6 0 0.726798 1.153508 -0.282620 10 6 0 1.520197 0.000119 0.277897 11 1 0 1.204419 2.091932 -0.019804 12 1 0 0.686580 1.094680 -1.364467 13 1 0 1.924912 0.147862 1.264635 14 6 0 1.688944 -1.154423 -0.330605 15 1 0 1.286853 -1.342191 -1.308328 16 1 0 2.230068 -1.962100 0.124971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507968 0.000000 3 H 1.085280 2.136358 0.000000 4 H 1.084192 2.142509 1.752367 0.000000 5 H 2.200182 1.076696 2.438912 3.056486 0.000000 6 C 2.500915 1.315948 3.296998 2.670595 2.072780 7 H 2.755767 2.091019 3.668831 2.510346 3.040973 8 H 3.483241 2.092273 4.184269 3.734260 2.417415 9 C 1.560450 2.526264 2.169367 2.171732 3.001809 10 C 2.526264 3.090780 3.445389 2.692791 3.777622 11 H 2.169367 3.445389 2.410764 2.547704 3.889501 12 H 2.171732 2.692791 2.547705 3.055314 2.780245 13 H 3.001804 3.777615 3.889497 2.780237 4.606441 14 C 3.397074 3.410524 4.363077 3.684629 3.952895 15 H 3.579834 3.277197 4.445809 4.120362 3.540343 16 H 4.298453 4.251183 5.314647 4.403272 4.862266 6 7 8 9 10 6 C 0.000000 7 H 1.073721 0.000000 8 H 1.073642 1.824360 0.000000 9 C 3.397068 3.579824 4.298449 0.000000 10 C 3.410515 3.277180 4.251176 1.507968 0.000000 11 H 4.363073 4.445801 5.314644 1.085280 2.136357 12 H 3.684622 4.120351 4.403266 1.084192 2.142508 13 H 3.952880 3.540318 4.862252 2.200182 1.076696 14 C 3.441122 3.401601 4.005527 2.500915 1.315948 15 H 3.401611 3.669534 3.760970 2.755768 2.091019 16 H 4.005525 3.760958 4.465631 3.483241 2.092273 11 12 13 14 15 11 H 0.000000 12 H 1.752367 0.000000 13 H 2.438914 3.056487 0.000000 14 C 3.296996 2.670593 2.072780 0.000000 15 H 3.668827 2.510343 3.040973 1.073721 0.000000 16 H 4.184267 3.734258 2.417415 1.073642 1.824360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9056770 2.8370535 2.0349895 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9913479970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689504313 A.U. after 9 cycles Convg = 0.7961D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.55D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166365 -0.000471508 0.000445292 2 6 -0.000493348 -0.000043163 0.000176246 3 1 0.000040592 -0.000057214 0.000118534 4 1 0.000057397 -0.000099438 -0.000016258 5 1 0.000043632 0.000017263 0.000027156 6 6 -0.002128137 0.000512789 0.000056999 7 1 -0.000278491 0.000026728 -0.000017098 8 1 -0.000209630 0.000113427 -0.000007328 9 6 -0.000165990 -0.000471607 -0.000445278 10 6 0.000493423 -0.000042733 -0.000176268 11 1 -0.000040549 -0.000057240 -0.000118529 12 1 -0.000057320 -0.000099476 0.000016256 13 1 -0.000043629 0.000017239 -0.000027152 14 6 0.002127693 0.000514407 -0.000056990 15 1 0.000278451 0.000026935 0.000017093 16 1 0.000209539 0.000113589 0.000007326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128137 RMS 0.000486930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48423 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725491 1.146792 0.287581 2 6 0 -1.525778 0.000122 -0.276767 3 1 0 -1.203221 2.088041 0.034988 4 1 0 -0.678686 1.079701 1.368697 5 1 0 -1.919828 0.150809 -1.267438 6 6 0 -1.715139 -1.150743 0.332518 7 1 0 -1.324728 -1.341636 1.314476 8 1 0 -2.262501 -1.952183 -0.126544 9 6 0 0.724612 1.147344 -0.287583 10 6 0 1.525774 0.001288 0.276768 11 1 0 1.201624 2.088959 -0.034993 12 1 0 0.677859 1.080214 -1.368699 13 1 0 1.919701 0.152276 1.267443 14 6 0 1.716023 -1.149431 -0.332516 15 1 0 1.325766 -1.340622 -1.314478 16 1 0 2.263997 -1.950451 0.126548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507912 0.000000 3 H 1.085348 2.135565 0.000000 4 H 1.084207 2.142570 1.752332 0.000000 5 H 2.199206 1.076760 2.441865 3.058182 0.000000 6 C 2.502017 1.315894 3.292462 2.668854 2.072630 7 H 2.757875 2.091122 3.662586 2.506627 3.041022 8 H 3.483898 2.092086 4.179901 3.733167 2.416948 9 C 1.560003 2.525963 2.169217 2.171885 2.991029 10 C 2.525963 3.101350 3.443895 2.686062 3.778770 11 H 2.169217 3.443895 2.405863 2.554313 3.875410 12 H 2.171885 2.686062 2.554313 3.055087 2.760801 13 H 2.991025 3.778764 3.875407 2.760795 4.600826 14 C 3.408540 3.440037 4.374731 3.687518 3.972922 15 H 3.600205 3.317491 4.469067 4.132217 3.572178 16 H 4.307653 4.281331 5.323476 4.402742 4.884965 6 7 8 9 10 6 C 0.000000 7 H 1.073826 0.000000 8 H 1.073615 1.824480 0.000000 9 C 3.408535 3.600196 4.307649 0.000000 10 C 3.440029 3.317476 4.281325 1.507912 0.000000 11 H 4.374727 4.469060 5.323473 1.085348 2.135565 12 H 3.687512 4.132208 4.402737 1.084207 2.142570 13 H 3.972909 3.572157 4.884952 2.199206 1.076760 14 C 3.495017 3.463480 4.063925 2.502017 1.315894 15 H 3.463488 3.733166 3.828950 2.757875 2.091122 16 H 4.063924 3.828940 4.533568 3.483898 2.092086 11 12 13 14 15 11 H 0.000000 12 H 1.752332 0.000000 13 H 2.441867 3.058183 0.000000 14 C 3.292460 2.668853 2.072630 0.000000 15 H 3.662583 2.506625 3.041022 1.073826 0.000000 16 H 4.179900 3.733166 2.416948 1.073615 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388842 2.7880022 2.0169355 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6415457735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689822846 A.U. after 9 cycles Convg = 0.9674D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.57D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120257 -0.000395662 0.000324671 2 6 -0.000400791 -0.000109285 0.000149096 3 1 0.000033295 -0.000049733 0.000087264 4 1 0.000040260 -0.000077097 -0.000016743 5 1 0.000045014 -0.000002216 0.000030196 6 6 -0.001775170 0.000496191 0.000090244 7 1 -0.000241711 0.000039680 -0.000020671 8 1 -0.000172082 0.000097188 -0.000000190 9 6 -0.000119943 -0.000395731 -0.000324659 10 6 0.000400907 -0.000108931 -0.000149112 11 1 -0.000033258 -0.000049755 -0.000087261 12 1 -0.000040201 -0.000077124 0.000016741 13 1 -0.000044998 -0.000002242 -0.000030191 14 6 0.001774750 0.000497536 -0.000090238 15 1 0.000241665 0.000039859 0.000020664 16 1 0.000172004 0.000097321 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775170 RMS 0.000408156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79850 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723608 1.140674 0.291725 2 6 0 -1.530948 0.000657 -0.275899 3 1 0 -1.200550 2.084716 0.047924 4 1 0 -0.671440 1.066397 1.372141 5 1 0 -1.913171 0.153058 -1.271002 6 6 0 -1.742349 -1.145244 0.335388 7 1 0 -1.364865 -1.337990 1.322138 8 1 0 -2.295960 -1.940626 -0.126641 9 6 0 0.722734 1.141226 -0.291728 10 6 0 1.530944 0.001827 0.275900 11 1 0 1.198955 2.085632 -0.047929 12 1 0 0.670623 1.066906 -1.372143 13 1 0 1.913044 0.154521 1.271006 14 6 0 1.743228 -1.143910 -0.335386 15 1 0 1.365898 -1.336946 -1.322139 16 1 0 2.297447 -1.938868 0.126645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507858 0.000000 3 H 1.085416 2.134789 0.000000 4 H 1.084222 2.142567 1.752279 0.000000 5 H 2.198309 1.076824 2.445137 3.059786 0.000000 6 C 2.503030 1.315846 3.287677 2.667032 2.072500 7 H 2.759844 2.091240 3.655891 2.502882 3.041092 8 H 3.484499 2.091913 4.175377 3.731970 2.416527 9 C 1.559590 2.525911 2.168999 2.172045 2.980511 10 C 2.525912 3.111217 3.442595 2.680588 3.778585 11 H 2.168999 3.442595 2.401419 2.560042 3.862133 12 H 2.172045 2.680588 2.560042 3.054870 2.742505 13 H 2.980507 3.778581 3.862130 2.742500 4.593662 14 C 3.420216 3.468977 4.385976 3.692118 3.990834 15 H 3.620662 3.357903 4.491269 4.145594 3.602086 16 H 4.317129 4.310500 5.332111 4.404222 4.904985 6 7 8 9 10 6 C 0.000000 7 H 1.073928 0.000000 8 H 1.073587 1.824573 0.000000 9 C 3.420212 3.620655 4.317126 0.000000 10 C 3.468971 3.357892 4.310494 1.507858 0.000000 11 H 4.385973 4.491263 5.332108 1.085416 2.134789 12 H 3.692113 4.145586 4.404218 1.084222 2.142567 13 H 3.990823 3.602068 4.904975 2.198309 1.076824 14 C 3.549533 3.527789 4.122302 2.503030 1.315846 15 H 3.527796 3.801220 3.899084 2.759844 2.091240 16 H 4.122301 3.899076 4.600386 3.484499 2.091913 11 12 13 14 15 11 H 0.000000 12 H 1.752279 0.000000 13 H 2.445139 3.059786 0.000000 14 C 3.287675 2.667031 2.072500 0.000000 15 H 3.655888 2.502880 3.041092 1.073928 0.000000 16 H 4.175375 3.731969 2.416527 1.073587 1.824573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9736074 2.7398525 1.9991287 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2982829719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690087561 A.U. after 10 cycles Convg = 0.1963D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.57D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080104 -0.000325407 0.000218731 2 6 -0.000317146 -0.000174591 0.000124641 3 1 0.000024941 -0.000040450 0.000059196 4 1 0.000025838 -0.000056869 -0.000014133 5 1 0.000047699 -0.000021447 0.000036176 6 6 -0.001460210 0.000484383 0.000119727 7 1 -0.000210154 0.000052967 -0.000027515 8 1 -0.000139947 0.000080641 0.000005253 9 6 -0.000079846 -0.000325451 -0.000218722 10 6 0.000317303 -0.000174306 -0.000124651 11 1 -0.000024911 -0.000040466 -0.000059193 12 1 -0.000025794 -0.000056885 0.000014132 13 1 -0.000047671 -0.000021476 -0.000036168 14 6 0.001459810 0.000485485 -0.000119724 15 1 0.000210100 0.000053121 0.000027506 16 1 0.000139882 0.000080749 -0.000005254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460210 RMS 0.000340074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11270 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722118 1.134720 0.294857 2 6 0 -1.535483 0.000372 -0.275382 3 1 0 -1.198176 2.081054 0.057996 4 1 0 -0.666029 1.054703 1.374686 5 1 0 -1.904507 0.152493 -1.275570 6 6 0 -1.769570 -1.139158 0.339451 7 1 0 -1.406413 -1.331707 1.331713 8 1 0 -2.328597 -1.929339 -0.124906 9 6 0 0.721249 1.135271 -0.294860 10 6 0 1.535480 0.001547 0.275383 11 1 0 1.196584 2.081968 -0.058000 12 1 0 0.665221 1.055208 -1.374688 13 1 0 1.904383 0.153950 1.275573 14 6 0 1.770444 -1.137804 -0.339450 15 1 0 1.407439 -1.330630 -1.331714 16 1 0 2.330075 -1.927555 0.124910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507806 0.000000 3 H 1.085487 2.134046 0.000000 4 H 1.084241 2.142495 1.752213 0.000000 5 H 2.197512 1.076892 2.448805 3.061318 0.000000 6 C 2.503930 1.315806 3.282601 2.665059 2.072406 7 H 2.761628 2.091375 3.648651 2.498993 3.041196 8 H 3.485030 2.091760 4.170677 3.730605 2.416175 9 C 1.559191 2.526106 2.168687 2.172191 2.970225 10 C 2.526106 3.119961 3.441582 2.676612 3.776473 11 H 2.168687 3.441582 2.397568 2.564603 3.849950 12 H 2.172191 2.676612 2.564604 3.054715 2.725476 13 H 2.970223 3.776470 3.849948 2.725472 4.584318 14 C 3.432139 3.496956 4.396784 3.698884 4.005802 15 H 3.641250 3.398264 4.512218 4.160971 3.629296 16 H 4.326927 4.338166 5.340598 4.408225 4.921345 6 7 8 9 10 6 C 0.000000 7 H 1.074031 0.000000 8 H 1.073557 1.824645 0.000000 9 C 3.432135 3.641244 4.326925 0.000000 10 C 3.496951 3.398254 4.338161 1.507806 0.000000 11 H 4.396781 4.512213 5.340596 1.085487 2.134045 12 H 3.698881 4.160965 4.408222 1.084241 2.142495 13 H 4.005793 3.629283 4.921337 2.197511 1.076892 14 C 3.604525 3.594830 4.180275 2.503930 1.315806 15 H 3.594835 3.874481 3.971499 2.761628 2.091375 16 H 4.180274 3.971492 4.665366 3.485030 2.091760 11 12 13 14 15 11 H 0.000000 12 H 1.752213 0.000000 13 H 2.448806 3.061318 0.000000 14 C 3.282600 2.665058 2.072406 0.000000 15 H 3.648648 2.498991 3.041196 1.074031 0.000000 16 H 4.170676 3.730604 2.416175 1.073557 1.824645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0095853 2.6929339 1.9817364 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9642101911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690306355 A.U. after 10 cycles Convg = 0.2029D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-15 1.57D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047302 -0.000261654 0.000130381 2 6 -0.000244510 -0.000238690 0.000104721 3 1 0.000016329 -0.000030229 0.000035213 4 1 0.000014411 -0.000039217 -0.000009625 5 1 0.000052253 -0.000040659 0.000048064 6 6 -0.001183375 0.000478800 0.000142780 7 1 -0.000184653 0.000067046 -0.000040837 8 1 -0.000113268 0.000063973 0.000008805 9 6 -0.000047095 -0.000261677 -0.000130373 10 6 0.000244709 -0.000238465 -0.000104727 11 1 -0.000016306 -0.000030239 -0.000035212 12 1 -0.000014381 -0.000039226 0.000009624 13 1 -0.000052212 -0.000040692 -0.000048055 14 6 0.001182988 0.000479689 -0.000142779 15 1 0.000184590 0.000067181 0.000040826 16 1 0.000113217 0.000064060 -0.000008806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183375 RMS 0.000283843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42684 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721097 1.129081 0.296804 2 6 0 -1.539111 -0.000921 -0.275281 3 1 0 -1.196291 2.077094 0.064613 4 1 0 -0.662763 1.045110 1.376239 5 1 0 -1.893246 0.148455 -1.281328 6 6 0 -1.796567 -1.132457 0.344888 7 1 0 -1.449425 -1.322279 1.343504 8 1 0 -2.359910 -1.918580 -0.121069 9 6 0 0.720232 1.129631 -0.296806 10 6 0 1.539110 0.000256 0.275281 11 1 0 1.194702 2.078007 -0.064617 12 1 0 0.661963 1.045613 -1.376241 13 1 0 1.893127 0.149904 1.281330 14 6 0 1.797436 -1.131082 -0.344886 15 1 0 1.450443 -1.321170 -1.343504 16 1 0 2.361379 -1.916773 0.121073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 H 1.085565 2.133354 0.000000 4 H 1.084267 2.142355 1.752143 0.000000 5 H 2.196830 1.076966 2.452947 3.062800 0.000000 6 C 2.504696 1.315776 3.277209 2.662892 2.072356 7 H 2.763188 2.091529 3.640793 2.494883 3.041345 8 H 3.485479 2.091628 4.165801 3.729035 2.415908 9 C 1.558783 2.526508 2.168265 2.172303 2.960111 10 C 2.526508 3.127070 3.440938 2.674336 3.771746 11 H 2.168265 3.440938 2.394483 2.567707 3.839138 12 H 2.172303 2.674336 2.567707 3.054677 2.709796 13 H 2.960109 3.771743 3.839136 2.709793 4.572072 14 C 3.444286 3.523443 4.407094 3.708189 4.016873 15 H 3.661957 3.438254 4.531687 4.178747 3.652933 16 H 4.337023 4.363646 5.348942 4.415159 4.932923 6 7 8 9 10 6 C 0.000000 7 H 1.074139 0.000000 8 H 1.073527 1.824701 0.000000 9 C 3.444284 3.661952 4.337021 0.000000 10 C 3.523439 3.438247 4.363643 1.507758 0.000000 11 H 4.407092 4.531684 5.348940 1.085565 2.133354 12 H 3.708186 4.178742 4.415157 1.084267 2.142355 13 H 4.016866 3.652923 4.932917 2.196830 1.076966 14 C 3.659596 3.664604 4.237189 2.504696 1.315775 15 H 3.664608 3.953385 4.045990 2.763188 2.091529 16 H 4.237188 4.045985 4.727494 3.485479 2.091628 11 12 13 14 15 11 H 0.000000 12 H 1.752143 0.000000 13 H 2.452948 3.062801 0.000000 14 C 3.277208 2.662892 2.072356 0.000000 15 H 3.640791 2.494882 3.041345 1.074139 0.000000 16 H 4.165800 3.729035 2.415908 1.073527 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0463747 2.6477814 1.9650091 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6438965542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690487567 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-15 1.55D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022286 -0.000205286 0.000060734 2 6 -0.000186361 -0.000299899 0.000090104 3 1 0.000008624 -0.000020519 0.000015946 4 1 0.000005810 -0.000024524 -0.000005147 5 1 0.000058801 -0.000059732 0.000068966 6 6 -0.000945783 0.000479535 0.000158190 7 1 -0.000165690 0.000082045 -0.000063856 8 1 -0.000091900 0.000047869 0.000011034 9 6 -0.000022124 -0.000205292 -0.000060729 10 6 0.000186601 -0.000299723 -0.000090107 11 1 -0.000008608 -0.000020524 -0.000015945 12 1 -0.000005791 -0.000024526 0.000005146 13 1 -0.000058747 -0.000059770 -0.000068955 14 6 0.000945403 0.000480241 -0.000158190 15 1 0.000165617 0.000082166 0.000063843 16 1 0.000091862 0.000047940 -0.000011034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945783 RMS 0.000240735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74088 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720590 1.123912 0.297460 2 6 0 -1.541592 -0.003361 -0.275611 3 1 0 -1.195059 2.072899 0.067363 4 1 0 -0.661822 1.038041 1.376760 5 1 0 -1.878985 0.140470 -1.288285 6 6 0 -1.823008 -1.125163 0.351742 7 1 0 -1.493705 -1.309390 1.357547 8 1 0 -2.389340 -1.908614 -0.115026 9 6 0 0.719729 1.124462 -0.297462 10 6 0 1.541593 -0.002182 0.275611 11 1 0 1.193472 2.073812 -0.067367 12 1 0 0.661026 1.038544 -1.376762 13 1 0 1.878873 0.141908 1.288287 14 6 0 1.823870 -1.123768 -0.351740 15 1 0 1.494711 -1.308247 -1.357546 16 1 0 2.390802 -1.906784 0.115030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507713 0.000000 3 H 1.085652 2.132738 0.000000 4 H 1.084304 2.142159 1.752082 0.000000 5 H 2.196276 1.077048 2.457604 3.064243 0.000000 6 C 2.505317 1.315753 3.271512 2.660539 2.072354 7 H 2.764498 2.091700 3.632305 2.490549 3.041539 8 H 3.485841 2.091519 4.160771 3.727268 2.415729 9 C 1.558348 2.527060 2.167727 2.172365 2.950133 10 C 2.527060 3.132072 3.440725 2.673878 3.763838 11 H 2.167727 3.440725 2.392328 2.569132 3.829941 12 H 2.172365 2.673879 2.569132 3.054801 2.695556 13 H 2.950131 3.763836 3.829939 2.695554 4.556339 14 C 3.456559 3.547879 4.416816 3.720188 4.023252 15 H 3.682662 3.477420 4.549437 4.199063 3.672248 16 H 4.347316 4.386267 5.357102 4.425208 4.938788 6 7 8 9 10 6 C 0.000000 7 H 1.074254 0.000000 8 H 1.073499 1.824747 0.000000 9 C 3.456558 3.682659 4.347314 0.000000 10 C 3.547876 3.477414 4.386265 1.507713 0.000000 11 H 4.416814 4.549435 5.357101 1.085653 2.132738 12 H 3.720186 4.199060 4.425206 1.084304 2.142159 13 H 4.023246 3.672240 4.938783 2.196276 1.077048 14 C 3.714110 3.736633 4.292221 2.505317 1.315753 15 H 3.736636 4.037618 4.121911 2.764498 2.091700 16 H 4.292220 4.121907 4.785675 3.485841 2.091519 11 12 13 14 15 11 H 0.000000 12 H 1.752082 0.000000 13 H 2.457605 3.064244 0.000000 14 C 3.271511 2.660539 2.072354 0.000000 15 H 3.632303 2.490548 3.041539 1.074254 0.000000 16 H 4.160770 3.727267 2.415729 1.073499 1.824747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0834185 2.6050291 1.9492236 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3428284043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690639546 A.U. after 10 cycles Convg = 0.2175D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-15 1.52D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004453 -0.000156883 0.000009495 2 6 -0.000145013 -0.000354293 0.000080341 3 1 0.000003203 -0.000013300 0.000001789 4 1 -0.000000505 -0.000013060 -0.000003078 5 1 0.000066869 -0.000077758 0.000100094 6 6 -0.000748652 0.000484114 0.000166300 7 1 -0.000152923 0.000097207 -0.000097615 8 1 -0.000075117 0.000033562 0.000013056 9 6 -0.000004328 -0.000156878 -0.000009492 10 6 0.000145290 -0.000354153 -0.000080342 11 1 -0.000003193 -0.000013302 -0.000001788 12 1 0.000000515 -0.000013058 0.000003078 13 1 -0.000066802 -0.000077803 -0.000100082 14 6 0.000748274 0.000484670 -0.000166301 15 1 0.000152840 0.000097318 0.000097601 16 1 0.000075090 0.000033619 -0.000013056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748652 RMS 0.000211188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05489 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720586 1.119317 0.296848 2 6 0 -1.542809 -0.006971 -0.276310 3 1 0 -1.194552 2.068538 0.066210 4 1 0 -0.663151 1.033675 1.376288 5 1 0 -1.861690 0.128452 -1.296206 6 6 0 -1.848564 -1.117356 0.359869 7 1 0 -1.538818 -1.293062 1.373506 8 1 0 -2.416479 -1.899613 -0.106920 9 6 0 0.719729 1.119868 -0.296850 10 6 0 1.542813 -0.005791 0.276310 11 1 0 1.192969 2.069451 -0.066214 12 1 0 0.662359 1.034179 -1.376289 13 1 0 1.861589 0.129877 1.296206 14 6 0 1.849420 -1.115941 -0.359867 15 1 0 1.539811 -1.291886 -1.373505 16 1 0 2.417933 -1.897763 0.106923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507676 0.000000 3 H 1.085752 2.132215 0.000000 4 H 1.084354 2.141920 1.752037 0.000000 5 H 2.195849 1.077131 2.462759 3.065640 0.000000 6 C 2.505796 1.315737 3.265561 2.658053 2.072388 7 H 2.765551 2.091875 3.623244 2.486063 3.041761 8 H 3.486118 2.091431 4.155635 3.725352 2.415624 9 C 1.557878 2.527700 2.167086 2.172366 2.940296 10 C 2.527700 3.134718 3.440952 2.675204 3.752529 11 H 2.167086 3.440952 2.391191 2.568817 3.822473 12 H 2.172366 2.675204 2.568817 3.055103 2.682831 13 H 2.940295 3.752527 3.822472 2.682829 4.536894 14 C 3.468802 3.569876 4.425857 3.734715 4.024622 15 H 3.703157 3.515308 4.565300 4.221686 3.686942 16 H 4.357654 4.405615 5.365002 4.438208 4.938572 6 7 8 9 10 6 C 0.000000 7 H 1.074372 0.000000 8 H 1.073474 1.824789 0.000000 9 C 3.468800 3.703155 4.357653 0.000000 10 C 3.569874 3.515304 4.405613 1.507676 0.000000 11 H 4.425856 4.565299 5.365001 1.085752 2.132215 12 H 3.734713 4.221684 4.438207 1.084354 2.141920 13 H 4.024618 3.686937 4.938568 2.195849 1.077131 14 C 3.767374 3.810002 4.344654 2.505796 1.315737 15 H 3.810004 4.126019 4.198309 2.765551 2.091875 16 H 4.344653 4.198307 4.839140 3.486119 2.091431 11 12 13 14 15 11 H 0.000000 12 H 1.752037 0.000000 13 H 2.462760 3.065640 0.000000 14 C 3.265560 2.658053 2.072388 0.000000 15 H 3.623243 2.486063 3.041761 1.074372 0.000000 16 H 4.155634 3.725351 2.415624 1.073474 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1202451 2.5651801 1.9345800 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0655298634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690769906 A.U. after 10 cycles Convg = 0.2471D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-15 1.47D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007604 -0.000116697 -0.000025076 2 6 -0.000119635 -0.000396895 0.000074264 3 1 0.000000965 -0.000010150 -0.000007337 4 1 -0.000005194 -0.000004837 -0.000005049 5 1 0.000075099 -0.000093025 0.000138753 6 6 -0.000591833 0.000488158 0.000168455 7 1 -0.000144732 0.000110727 -0.000138995 8 1 -0.000061800 0.000022383 0.000015867 9 6 0.000007697 -0.000116685 0.000025078 10 6 0.000119941 -0.000396781 -0.000074263 11 1 -0.000000958 -0.000010150 0.000007338 12 1 0.000005198 -0.000004832 0.000005049 13 1 -0.000075022 -0.000093077 -0.000138741 14 6 0.000591455 0.000488596 -0.000168457 15 1 0.000144641 0.000110833 0.000138981 16 1 0.000061782 0.000022431 -0.000015867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591833 RMS 0.000193590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36892 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721017 1.115306 0.295130 2 6 0 -1.542821 -0.011647 -0.277247 3 1 0 -1.194725 2.064063 0.061561 4 1 0 -0.666445 1.031854 1.374950 5 1 0 -1.841711 0.112756 -1.304655 6 6 0 -1.873053 -1.109137 0.368965 7 1 0 -1.584279 -1.273661 1.390756 8 1 0 -2.441244 -1.891588 -0.097115 9 6 0 0.720163 1.115857 -0.295132 10 6 0 1.542828 -0.010467 0.277247 11 1 0 1.193145 2.064977 -0.061564 12 1 0 0.665655 1.032361 -1.374952 13 1 0 1.841623 0.114166 1.304655 14 6 0 1.873902 -1.107703 -0.368963 15 1 0 1.585255 -1.272450 -1.390754 16 1 0 2.442692 -1.889718 0.097118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507648 0.000000 3 H 1.085861 2.131792 0.000000 4 H 1.084414 2.141655 1.752007 0.000000 5 H 2.195536 1.077209 2.468348 3.066966 0.000000 6 C 2.506149 1.315723 3.259421 2.655513 2.072440 7 H 2.766366 2.092040 3.613712 2.481546 3.041983 8 H 3.486323 2.091360 4.150442 3.723359 2.415572 9 C 1.557373 2.528375 2.166361 2.172306 2.930623 10 C 2.528375 3.135075 3.441569 2.678110 3.738008 11 H 2.166361 3.441569 2.391042 2.566903 3.816647 12 H 2.172306 2.678110 2.566903 3.055561 2.671610 13 H 2.930622 3.738007 3.816646 2.671609 4.513918 14 C 3.480862 3.589393 4.434177 3.751307 4.021296 15 H 3.723235 3.551673 4.579283 4.246068 3.697338 16 H 4.367887 4.421720 5.372565 4.453670 4.932644 6 7 8 9 10 6 C 0.000000 7 H 1.074484 0.000000 8 H 1.073453 1.824824 0.000000 9 C 3.480861 3.723234 4.367887 0.000000 10 C 3.589392 3.551670 4.421719 1.507648 0.000000 11 H 4.434176 4.579282 5.372565 1.085861 2.131792 12 H 3.751306 4.246066 4.453669 1.084414 2.141655 13 H 4.021293 3.697334 4.932642 2.195536 1.077209 14 C 3.818928 3.883705 4.394185 2.506150 1.315723 15 H 3.883706 4.216959 4.274287 2.766366 2.092040 16 H 4.394185 4.274286 4.887797 3.486323 2.091360 11 12 13 14 15 11 H 0.000000 12 H 1.752007 0.000000 13 H 2.468348 3.066966 0.000000 14 C 3.259421 2.655513 2.072440 0.000000 15 H 3.613712 2.481546 3.041983 1.074484 0.000000 16 H 4.150441 3.723359 2.415572 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1567020 2.5283781 1.9211103 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8136996703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690884786 A.U. after 10 cycles Convg = 0.2637D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.39D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015484 -0.000084771 -0.000046094 2 6 -0.000106582 -0.000424847 0.000070904 3 1 0.000001627 -0.000011039 -0.000012208 4 1 -0.000008719 0.000000520 -0.000010663 5 1 0.000081611 -0.000103901 0.000179002 6 6 -0.000472235 0.000488188 0.000166025 7 1 -0.000138645 0.000120647 -0.000181609 8 1 -0.000051039 0.000014927 0.000019598 9 6 0.000015551 -0.000084756 0.000046095 10 6 0.000106908 -0.000424747 -0.000070903 11 1 -0.000001619 -0.000011040 0.000012209 12 1 0.000008718 0.000000527 0.000010664 13 1 -0.000081527 -0.000103960 -0.000178991 14 6 0.000471859 0.000488537 -0.000166027 15 1 0.000138548 0.000120749 0.000181597 16 1 0.000051027 0.000014966 -0.000019598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488537 RMS 0.000184305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68304 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721777 1.111798 0.292557 2 6 0 -1.541814 -0.017206 -0.278262 3 1 0 -1.195444 2.059493 0.054114 4 1 0 -0.671250 1.032159 1.372927 5 1 0 -1.819608 0.094008 -1.313144 6 6 0 -1.896495 -1.100594 0.378675 7 1 0 -1.629736 -1.251730 1.408589 8 1 0 -2.463889 -1.884394 -0.086068 9 6 0 0.720925 1.112350 -0.292559 10 6 0 1.541826 -0.016026 0.278262 11 1 0 1.193867 2.060407 -0.054118 12 1 0 0.670460 1.032670 -1.372928 13 1 0 1.819534 0.095402 1.313144 14 6 0 1.897338 -1.099142 -0.378673 15 1 0 1.630695 -1.250484 -1.408587 16 1 0 2.465331 -1.882507 0.086071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507629 0.000000 3 H 1.085974 2.131461 0.000000 4 H 1.084479 2.141372 1.751988 0.000000 5 H 2.195314 1.077274 2.474289 3.068196 0.000000 6 C 2.506403 1.315710 3.253146 2.652997 2.072495 7 H 2.766981 2.092187 3.603805 2.477118 3.042186 8 H 3.486471 2.091304 4.145220 3.721357 2.415552 9 C 1.556840 2.529050 2.165579 2.172194 2.921117 10 C 2.529050 3.133458 3.442480 2.682292 3.720742 11 H 2.165579 3.442480 2.391761 2.563672 3.812205 12 H 2.172194 2.682292 2.563672 3.056126 2.661785 13 H 2.921117 3.720742 3.812204 2.661784 4.487845 14 C 3.492645 3.606720 4.441799 3.769375 4.014042 15 H 3.742779 3.586561 4.591569 4.271560 3.704236 16 H 4.377917 4.435008 5.379745 4.470953 4.921902 6 7 8 9 10 6 C 0.000000 7 H 1.074582 0.000000 8 H 1.073436 1.824849 0.000000 9 C 3.492644 3.742778 4.377917 0.000000 10 C 3.606719 3.586560 4.435008 1.507629 0.000000 11 H 4.441798 4.591568 5.379745 1.085974 2.131461 12 H 3.769374 4.271560 4.470952 1.084479 2.141372 13 H 4.014040 3.704233 4.921901 2.195314 1.077274 14 C 3.868688 3.956998 4.441006 2.506403 1.315710 15 H 3.956999 4.308931 4.349312 2.766981 2.092187 16 H 4.441006 4.349311 4.932225 3.486471 2.091304 11 12 13 14 15 11 H 0.000000 12 H 1.751988 0.000000 13 H 2.474289 3.068196 0.000000 14 C 3.253146 2.652997 2.072495 0.000000 15 H 3.603804 2.477118 3.042186 1.074582 0.000000 16 H 4.145220 3.721357 2.415552 1.073436 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930176 2.4943767 1.9086766 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5858262522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690988557 A.U. after 10 cycles Convg = 0.2622D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-15 1.35D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020445 -0.000060720 -0.000057337 2 6 -0.000101580 -0.000439329 0.000069844 3 1 0.000003966 -0.000014432 -0.000014081 4 1 -0.000011258 0.000003669 -0.000017923 5 1 0.000085025 -0.000109866 0.000215300 6 6 -0.000383551 0.000483672 0.000159947 7 1 -0.000132527 0.000126066 -0.000219705 8 1 -0.000042407 0.000010707 0.000023597 9 6 0.000020493 -0.000060702 0.000057337 10 6 0.000101916 -0.000439238 -0.000069843 11 1 -0.000003955 -0.000014436 0.000014082 12 1 0.000011255 0.000003678 0.000017923 13 1 -0.000084938 -0.000109928 -0.000215292 14 6 0.000383181 0.000483956 -0.000159949 15 1 0.000132427 0.000126164 0.000219696 16 1 0.000042398 0.000010740 -0.000023597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483956 RMS 0.000179461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99725 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722758 1.108667 0.289382 2 6 0 -1.540026 -0.023455 -0.279209 3 1 0 -1.196550 2.054816 0.044616 4 1 0 -0.677108 1.034085 1.370395 5 1 0 -1.795953 0.072872 -1.321249 6 6 0 -1.919054 -1.091780 0.388688 7 1 0 -1.675024 -1.227804 1.426401 8 1 0 -2.484849 -1.877812 -0.074199 9 6 0 0.721909 1.109219 -0.289383 10 6 0 1.540043 -0.022276 0.279209 11 1 0 1.194977 2.055731 -0.044619 12 1 0 0.676316 1.034600 -1.370396 13 1 0 1.795896 0.074249 1.321249 14 6 0 1.919890 -1.090312 -0.388686 15 1 0 1.675964 -1.226523 -1.426399 16 1 0 2.486286 -1.875909 0.074202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507621 0.000000 3 H 1.086088 2.131208 0.000000 4 H 1.084544 2.141076 1.751971 0.000000 5 H 2.195165 1.077323 2.480518 3.069314 0.000000 6 C 2.506583 1.315700 3.246762 2.650563 2.072547 7 H 2.767439 2.092316 3.593586 2.472875 3.042361 8 H 3.486576 2.091258 4.139975 3.719398 2.415550 9 C 1.556288 2.529705 2.164762 2.172040 2.911768 10 C 2.529705 3.130281 3.443587 2.687442 3.701269 11 H 2.164762 3.443587 2.393192 2.559439 3.808829 12 H 2.172040 2.687442 2.559439 3.056745 2.653196 13 H 2.911768 3.701268 3.808828 2.653196 4.459168 14 C 3.504122 3.622318 4.448795 3.788380 4.003768 15 H 3.761766 3.620223 4.602435 4.297598 3.708597 16 H 4.387706 4.446085 5.386535 4.489459 4.907403 6 7 8 9 10 6 C 0.000000 7 H 1.074664 0.000000 8 H 1.073421 1.824863 0.000000 9 C 3.504122 3.761766 4.387705 0.000000 10 C 3.622317 3.620222 4.446085 1.507621 0.000000 11 H 4.448795 4.602435 5.386534 1.086088 2.131208 12 H 3.788379 4.297598 4.489458 1.084544 2.141076 13 H 4.003767 3.708596 4.907402 2.195165 1.077323 14 C 3.916862 4.029497 4.485620 2.506583 1.315700 15 H 4.029498 4.400863 4.423233 2.767439 2.092316 16 H 4.485619 4.423232 4.973350 3.486576 2.091258 11 12 13 14 15 11 H 0.000000 12 H 1.751971 0.000000 13 H 2.480518 3.069314 0.000000 14 C 3.246762 2.650563 2.072547 0.000000 15 H 3.593585 2.472875 3.042361 1.074664 0.000000 16 H 4.139974 3.719398 2.415550 1.073421 1.824863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2296656 2.4627069 1.8970495 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3783884547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691084028 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.81D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-15 1.38D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023338 -0.000043455 -0.000062216 2 6 -0.000101410 -0.000444047 0.000070859 3 1 0.000006740 -0.000018577 -0.000014162 4 1 -0.000012897 0.000005305 -0.000024875 5 1 0.000085022 -0.000111530 0.000245087 6 6 -0.000317819 0.000476085 0.000150893 7 1 -0.000125292 0.000127331 -0.000250760 8 1 -0.000035678 0.000008685 0.000027132 9 6 0.000023372 -0.000043436 0.000062216 10 6 0.000101749 -0.000443961 -0.000070857 11 1 -0.000006726 -0.000018583 0.000014162 12 1 0.000012893 0.000005315 0.000024875 13 1 -0.000084934 -0.000111593 -0.000245080 14 6 0.000317455 0.000476322 -0.000150895 15 1 0.000125192 0.000127426 0.000250753 16 1 0.000035671 0.000008713 -0.000027132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476322 RMS 0.000176450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.31151 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723874 1.105788 0.285816 2 6 0 -1.537674 -0.030232 -0.279973 3 1 0 -1.197906 2.050011 0.033696 4 1 0 -0.683641 1.037179 1.367502 5 1 0 -1.771221 0.049903 -1.328656 6 6 0 -1.940937 -1.082723 0.398773 7 1 0 -1.720102 -1.202308 1.443751 8 1 0 -2.504576 -1.871621 -0.061827 9 6 0 0.723028 1.106341 -0.285818 10 6 0 1.537696 -0.029054 0.279974 11 1 0 1.196336 2.050927 -0.033700 12 1 0 0.682847 1.037700 -1.367503 13 1 0 1.771182 0.051261 1.328656 14 6 0 1.941766 -1.081237 -0.398772 15 1 0 1.721022 -1.200993 -1.443749 16 1 0 2.506008 -1.869704 0.061830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 H 1.086198 2.131019 0.000000 4 H 1.084606 2.140774 1.751951 0.000000 5 H 2.195073 1.077358 2.486991 3.070311 0.000000 6 C 2.506707 1.315696 3.240277 2.648247 2.072596 7 H 2.767777 2.092431 3.583088 2.468879 3.042513 8 H 3.486649 2.091221 4.134696 3.717513 2.415558 9 C 1.555728 2.530337 2.163929 2.171858 2.902559 10 C 2.530337 3.125931 3.444805 2.693309 3.680062 11 H 2.163929 3.444805 2.395191 2.554480 3.806233 12 H 2.171858 2.693309 2.554480 3.057375 2.645695 13 H 2.902559 3.680062 3.806232 2.645695 4.428310 14 C 3.515306 3.636650 4.455253 3.807909 3.991295 15 H 3.780232 3.652965 4.612159 4.323766 3.711300 16 H 4.397256 4.455541 5.392952 4.508725 4.890095 6 7 8 9 10 6 C 0.000000 7 H 1.074731 0.000000 8 H 1.073407 1.824869 0.000000 9 C 3.515306 3.780231 4.397256 0.000000 10 C 3.636650 3.652965 4.455541 1.507623 0.000000 11 H 4.455253 4.612159 5.392952 1.086198 2.131019 12 H 3.807909 4.323765 4.508725 1.084606 2.140774 13 H 3.991294 3.711299 4.890094 2.195073 1.077358 14 C 3.963769 4.101076 4.528597 2.506707 1.315696 15 H 4.101076 4.492103 4.496124 2.767777 2.092431 16 H 4.528597 4.496123 5.012109 3.486649 2.091221 11 12 13 14 15 11 H 0.000000 12 H 1.751951 0.000000 13 H 2.486992 3.070311 0.000000 14 C 3.240277 2.648247 2.072596 0.000000 15 H 3.583088 2.468879 3.042513 1.074731 0.000000 16 H 4.134696 3.717513 2.415558 1.073407 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2671808 2.4328710 1.8859931 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1874056600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691172855 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-15 1.45D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024750 -0.000031407 -0.000063174 2 6 -0.000104171 -0.000442641 0.000073595 3 1 0.000009240 -0.000022392 -0.000013275 4 1 -0.000013759 0.000005973 -0.000030535 5 1 0.000082041 -0.000109935 0.000268427 6 6 -0.000267389 0.000466948 0.000139409 7 1 -0.000116687 0.000125362 -0.000274990 8 1 -0.000030541 0.000007912 0.000029828 9 6 0.000024775 -0.000031387 0.000063175 10 6 0.000104509 -0.000442555 -0.000073594 11 1 -0.000009223 -0.000022400 0.000013275 12 1 0.000013755 0.000005984 0.000030535 13 1 -0.000081956 -0.000109996 -0.000268422 14 6 0.000267032 0.000467148 -0.000139411 15 1 0.000116590 0.000125450 0.000274985 16 1 0.000030534 0.000007936 -0.000029828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467148 RMS 0.000173971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62581 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725062 1.103059 0.282014 2 6 0 -1.534930 -0.037417 -0.280477 3 1 0 -1.199407 2.045055 0.021827 4 1 0 -0.690575 1.041092 1.364357 5 1 0 -1.745768 0.025513 -1.335151 6 6 0 -1.962330 -1.073429 0.408777 7 1 0 -1.764979 -1.175548 1.460343 8 1 0 -2.523447 -1.865644 -0.049172 9 6 0 0.724218 1.103613 -0.282016 10 6 0 1.534958 -0.036242 0.280477 11 1 0 1.197842 2.045972 -0.021830 12 1 0 0.689778 1.041618 -1.364359 13 1 0 1.745748 0.026851 1.335151 14 6 0 1.963151 -1.071928 -0.408775 15 1 0 1.765879 -1.174199 -1.460341 16 1 0 2.524875 -1.863712 0.049175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507636 0.000000 3 H 1.086305 2.130881 0.000000 4 H 1.084664 2.140466 1.751925 0.000000 5 H 2.195032 1.077381 2.493682 3.071185 0.000000 6 C 2.506791 1.315699 3.233686 2.646071 2.072644 7 H 2.768020 2.092539 3.572322 2.465167 3.042647 8 H 3.486698 2.091191 4.129369 3.715723 2.415574 9 C 1.555167 2.530948 2.163092 2.171657 2.893480 10 C 2.530948 3.120718 3.446077 2.699711 3.657490 11 H 2.163092 3.446077 2.397647 2.549004 3.804196 12 H 2.171657 2.699711 2.549004 3.057985 2.639169 13 H 2.893480 3.657489 3.804196 2.639168 4.395588 14 C 3.526223 3.650102 4.461253 3.827677 3.977264 15 H 3.798222 3.685062 4.620967 4.349782 3.713037 16 H 4.406589 4.463858 5.399026 4.528433 4.870720 6 7 8 9 10 6 C 0.000000 7 H 1.074787 0.000000 8 H 1.073393 1.824867 0.000000 9 C 3.526223 3.798222 4.406589 0.000000 10 C 3.650101 3.685062 4.463858 1.507636 0.000000 11 H 4.461252 4.620967 5.399026 1.086305 2.130881 12 H 3.827677 4.349781 4.528433 1.084664 2.140466 13 H 3.977264 3.713037 4.870720 2.195032 1.077381 14 C 4.009713 4.171725 4.570434 2.506791 1.315699 15 H 4.171726 4.582286 4.568130 2.768020 2.092539 16 H 4.570434 4.568129 5.049280 3.486698 2.091191 11 12 13 14 15 11 H 0.000000 12 H 1.751925 0.000000 13 H 2.493682 3.071185 0.000000 14 C 3.233686 2.646071 2.072644 0.000000 15 H 3.572322 2.465167 3.042647 1.074787 0.000000 16 H 4.129369 3.715723 2.415574 1.073393 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3060456 2.4044512 1.8753110 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0093927221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691255890 A.U. after 10 cycles Convg = 0.2370D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-15 1.51D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025095 -0.000022976 -0.000061674 2 6 -0.000108898 -0.000437447 0.000077560 3 1 0.000011238 -0.000025477 -0.000011864 4 1 -0.000014000 0.000006029 -0.000034735 5 1 0.000076737 -0.000105988 0.000286520 6 6 -0.000226014 0.000456914 0.000125873 7 1 -0.000106800 0.000121022 -0.000293755 8 1 -0.000026580 0.000007762 0.000031630 9 6 0.000025114 -0.000022956 0.000061674 10 6 0.000109232 -0.000437359 -0.000077559 11 1 -0.000011219 -0.000025486 0.000011864 12 1 0.000013995 0.000006040 0.000034735 13 1 -0.000076655 -0.000106047 -0.000286516 14 6 0.000225665 0.000457084 -0.000125874 15 1 0.000106707 0.000121103 0.000293751 16 1 0.000026574 0.000007782 -0.000031630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457084 RMS 0.000171461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94012 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726280 1.100401 0.278084 2 6 0 -1.531922 -0.044928 -0.280666 3 1 0 -1.200983 2.039928 0.009338 4 1 0 -0.697720 1.045570 1.361039 5 1 0 -1.719856 -0.000006 -1.340590 6 6 0 -1.983377 -1.063903 0.418597 7 1 0 -1.809673 -1.147737 1.475983 8 1 0 -2.541749 -1.859745 -0.036376 9 6 0 0.725438 1.100956 -0.278086 10 6 0 1.531956 -0.043755 0.280666 11 1 0 1.199421 2.040847 -0.009342 12 1 0 0.696919 1.046101 -1.361040 13 1 0 1.719855 0.001313 1.340590 14 6 0 1.984191 -1.062385 -0.418595 15 1 0 1.810551 -1.146354 -1.475981 16 1 0 2.543172 -1.857799 0.036379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507660 0.000000 3 H 1.086406 2.130786 0.000000 4 H 1.084718 2.140158 1.751889 0.000000 5 H 2.195038 1.077393 2.500573 3.071936 0.000000 6 C 2.506840 1.315709 3.226980 2.644048 2.072694 7 H 2.768181 2.092642 3.561286 2.461757 3.042768 8 H 3.486729 2.091169 4.123978 3.714037 2.415598 9 C 1.554610 2.531547 2.162262 2.171445 2.884526 10 C 2.531547 3.114875 3.447363 2.706527 3.633822 11 H 2.162262 3.447363 2.400477 2.543160 3.802562 12 H 2.171445 2.706527 2.543160 3.058551 2.633545 13 H 2.884526 3.633822 3.802562 2.633545 4.361231 14 C 3.536900 3.662962 4.466856 3.847495 3.962156 15 H 3.815778 3.716725 4.629028 4.375458 3.714326 16 H 4.415732 4.471399 5.404785 4.548368 4.849829 6 7 8 9 10 6 C 0.000000 7 H 1.074833 0.000000 8 H 1.073380 1.824862 0.000000 9 C 3.536900 3.815778 4.415732 0.000000 10 C 3.662962 3.716724 4.471399 1.507660 0.000000 11 H 4.466856 4.629028 5.404785 1.086406 2.130786 12 H 3.847495 4.375458 4.548368 1.084718 2.140158 13 H 3.962156 3.714325 4.849829 2.195038 1.077393 14 C 4.054933 4.241475 4.611508 2.506840 1.315709 15 H 4.241475 4.671200 4.639386 2.768181 2.092642 16 H 4.611508 4.639386 5.085442 3.486729 2.091169 11 12 13 14 15 11 H 0.000000 12 H 1.751889 0.000000 13 H 2.500573 3.071936 0.000000 14 C 3.226980 2.644048 2.072694 0.000000 15 H 3.561286 2.461757 3.042768 1.074833 0.000000 16 H 4.123978 3.714037 2.415598 1.073380 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3466551 2.3771338 1.8648557 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8416306699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691333394 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-15 1.56D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024645 -0.000016844 -0.000058451 2 6 -0.000115169 -0.000429528 0.000082223 3 1 0.000012748 -0.000027788 -0.000010119 4 1 -0.000013753 0.000005676 -0.000037658 5 1 0.000069649 -0.000100281 0.000300638 6 6 -0.000188997 0.000445851 0.000110441 7 1 -0.000095745 0.000114889 -0.000308465 8 1 -0.000023381 0.000007880 0.000032617 9 6 0.000024658 -0.000016825 0.000058451 10 6 0.000115497 -0.000429438 -0.000082223 11 1 -0.000012727 -0.000027798 0.000010119 12 1 0.000013749 0.000005687 0.000037658 13 1 -0.000069572 -0.000100334 -0.000300635 14 6 0.000188656 0.000445993 -0.000110443 15 1 0.000095656 0.000114962 0.000308463 16 1 0.000023375 0.000007898 -0.000032617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445993 RMS 0.000168657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25443 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727499 1.097758 0.274102 2 6 0 -1.528748 -0.052703 -0.280505 3 1 0 -1.202583 2.034615 -0.003533 4 1 0 -0.704942 1.050431 1.357601 5 1 0 -1.693678 -0.026440 -1.344879 6 6 0 -2.004184 -1.054144 0.428167 7 1 0 -1.854193 -1.119025 1.490544 8 1 0 -2.559692 -1.853828 -0.023535 9 6 0 0.726659 1.098314 -0.274104 10 6 0 1.528788 -0.051533 0.280505 11 1 0 1.201025 2.035535 0.003530 12 1 0 0.704137 1.050968 -1.357603 13 1 0 1.693698 -0.025141 1.344879 14 6 0 2.004990 -1.052611 -0.428165 15 1 0 1.855049 -1.117608 -1.490542 16 1 0 2.561111 -1.851868 0.023538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507697 0.000000 3 H 1.086502 2.130727 0.000000 4 H 1.084767 2.139849 1.751843 0.000000 5 H 2.195091 1.077397 2.507654 3.072564 0.000000 6 C 2.506859 1.315727 3.220150 2.642180 2.072747 7 H 2.768266 2.092742 3.549973 2.458656 3.042881 8 H 3.486744 2.091155 4.118511 3.712459 2.415632 9 C 1.554061 2.532142 2.161444 2.171229 2.875702 10 C 2.532142 3.108579 3.448635 2.713671 3.609265 11 H 2.161444 3.448635 2.403619 2.537055 3.801218 12 H 2.171229 2.713671 2.537055 3.059058 2.628781 13 H 2.875702 3.609265 3.801218 2.628781 4.325404 14 C 3.547360 3.675449 4.472114 3.867231 3.946332 15 H 3.832932 3.748106 4.636466 4.400666 3.715553 16 H 4.424707 4.478435 5.410256 4.568387 4.827834 6 7 8 9 10 6 C 0.000000 7 H 1.074873 0.000000 8 H 1.073368 1.824855 0.000000 9 C 3.547360 3.832932 4.424707 0.000000 10 C 3.675449 3.748105 4.478435 1.507697 0.000000 11 H 4.472114 4.636466 5.410256 1.086502 2.130727 12 H 3.867231 4.400666 4.568387 1.084767 2.139849 13 H 3.946332 3.715552 4.827834 2.195091 1.077397 14 C 4.099607 4.310353 4.652096 2.506859 1.315727 15 H 4.310353 4.758713 4.709997 2.768266 2.092742 16 H 4.652096 4.709997 5.121020 3.486744 2.091155 11 12 13 14 15 11 H 0.000000 12 H 1.751843 0.000000 13 H 2.507654 3.072564 0.000000 14 C 3.220150 2.642180 2.072747 0.000000 15 H 3.549973 2.458656 3.042881 1.074873 0.000000 16 H 4.118511 3.712459 2.415632 1.073368 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3893294 2.3506899 1.8545191 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6820475772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691405165 A.U. after 10 cycles Convg = 0.2494D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.60D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023550 -0.000012043 -0.000053794 2 6 -0.000122857 -0.000419124 0.000087102 3 1 0.000013850 -0.000029382 -0.000008096 4 1 -0.000013110 0.000005019 -0.000039539 5 1 0.000061121 -0.000093123 0.000311685 6 6 -0.000152912 0.000433188 0.000093074 7 1 -0.000083555 0.000107266 -0.000320140 8 1 -0.000020596 0.000008069 0.000032866 9 6 0.000023560 -0.000012025 0.000053794 10 6 0.000123177 -0.000419028 -0.000087101 11 1 -0.000013828 -0.000029393 0.000008096 12 1 0.000013106 0.000005029 0.000039538 13 1 -0.000061050 -0.000093170 -0.000311683 14 6 0.000152580 0.000433303 -0.000093075 15 1 0.000083473 0.000107330 0.000320138 16 1 0.000020590 0.000008084 -0.000032865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433303 RMS 0.000165405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56874 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728699 1.095085 0.270125 2 6 0 -1.525488 -0.060695 -0.279968 3 1 0 -1.204173 2.029105 -0.016606 4 1 0 -0.712140 1.055532 1.354089 5 1 0 -1.667401 -0.053622 -1.347949 6 6 0 -2.024832 -1.044153 0.437439 7 1 0 -1.898538 -1.089530 1.503935 8 1 0 -2.577444 -1.847814 -0.010714 9 6 0 0.727860 1.095642 -0.270127 10 6 0 1.525534 -0.059527 0.279968 11 1 0 1.202619 2.030026 0.016603 12 1 0 0.711332 1.056074 -1.354090 13 1 0 1.667442 -0.052343 1.347949 14 6 0 2.025631 -1.042603 -0.437438 15 1 0 1.899372 -1.088079 -1.503934 16 1 0 2.578858 -1.845841 0.010717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507747 0.000000 3 H 1.086593 2.130697 0.000000 4 H 1.084811 2.139541 1.751784 0.000000 5 H 2.195189 1.077392 2.514917 3.073069 0.000000 6 C 2.506849 1.315753 3.213184 2.640470 2.072805 7 H 2.768276 2.092840 3.538372 2.455868 3.042988 8 H 3.486744 2.091149 4.112957 3.710992 2.415679 9 C 1.553524 2.532744 2.160643 2.171011 2.867016 10 C 2.532744 3.101977 3.449875 2.721080 3.583990 11 H 2.160643 3.449875 2.407021 2.530773 3.800080 12 H 2.171011 2.721080 2.530773 3.059495 2.624849 13 H 2.867016 3.583990 3.800080 2.624849 4.288245 14 C 3.557624 3.687735 4.477067 3.886789 3.930089 15 H 3.849707 3.779322 4.643379 4.425308 3.717029 16 H 4.433539 4.485186 5.415466 4.588385 4.805074 6 7 8 9 10 6 C 0.000000 7 H 1.074906 0.000000 8 H 1.073356 1.824848 0.000000 9 C 3.557624 3.849707 4.433539 0.000000 10 C 3.687735 3.779322 4.485186 1.507747 0.000000 11 H 4.477067 4.643379 5.415466 1.086593 2.130697 12 H 3.886789 4.425308 4.588385 1.084811 2.139541 13 H 3.930089 3.717029 4.805074 2.195189 1.077392 14 C 4.143871 4.378383 4.692415 2.506849 1.315753 15 H 4.378383 4.844729 4.780040 2.768276 2.092840 16 H 4.692415 4.780040 5.156346 3.486744 2.091149 11 12 13 14 15 11 H 0.000000 12 H 1.751784 0.000000 13 H 2.514917 3.073069 0.000000 14 C 3.213184 2.640470 2.072805 0.000000 15 H 3.538372 2.455868 3.042988 1.074906 0.000000 16 H 4.112957 3.710992 2.415679 1.073356 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4343430 2.3249433 1.8442180 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5289690890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691470614 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 1.61D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021881 -0.000007901 -0.000047756 2 6 -0.000131970 -0.000406041 0.000091775 3 1 0.000014608 -0.000030294 -0.000005800 4 1 -0.000012116 0.000004110 -0.000040523 5 1 0.000051336 -0.000084650 0.000320099 6 6 -0.000115246 0.000418186 0.000073605 7 1 -0.000070196 0.000098273 -0.000329312 8 1 -0.000017964 0.000008201 0.000032397 9 6 0.000021888 -0.000007884 0.000047756 10 6 0.000132280 -0.000405939 -0.000091775 11 1 -0.000014585 -0.000030306 0.000005800 12 1 0.000012112 0.000004120 0.000040523 13 1 -0.000051271 -0.000084689 -0.000320098 14 6 0.000114926 0.000418273 -0.000073606 15 1 0.000070121 0.000098327 0.000329311 16 1 0.000017957 0.000008215 -0.000032397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418273 RMS 0.000161608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88306 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729862 1.092339 0.266204 2 6 0 -1.522216 -0.068861 -0.279036 3 1 0 -1.205723 2.023390 -0.029721 4 1 0 -0.719228 1.060746 1.350543 5 1 0 -1.641181 -0.081399 -1.349755 6 6 0 -2.045395 -1.033928 0.446376 7 1 0 -1.942701 -1.059359 1.516091 8 1 0 -2.595153 -1.841634 0.002027 9 6 0 0.729025 1.092897 -0.266206 10 6 0 1.522268 -0.067695 0.279036 11 1 0 1.204174 2.024312 0.029718 12 1 0 0.718415 1.061294 -1.350545 13 1 0 1.641242 -0.080141 1.349755 14 6 0 2.046186 -1.032363 -0.446374 15 1 0 1.943511 -1.057874 -1.516090 16 1 0 2.596562 -1.839647 -0.002024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507812 0.000000 3 H 1.086679 2.130689 0.000000 4 H 1.084851 2.139236 1.751710 0.000000 5 H 2.195333 1.077380 2.522350 3.073451 0.000000 6 C 2.506811 1.315787 3.206074 2.638920 2.072869 7 H 2.768213 2.092935 3.526473 2.453393 3.043089 8 H 3.486732 2.091152 4.107302 3.709636 2.415741 9 C 1.553001 2.533364 2.159859 2.170794 2.858483 10 C 2.533364 3.095210 3.451072 2.728701 3.558167 11 H 2.159859 3.451072 2.410630 2.524383 3.799079 12 H 2.170794 2.728701 2.524383 3.059852 2.621725 13 H 2.858483 3.558167 3.799079 2.621725 4.249900 14 C 3.567712 3.699977 4.481756 3.906089 3.913707 15 H 3.866123 3.810474 4.649855 4.449304 3.719030 16 H 4.442250 4.491854 5.420442 4.608273 4.781869 6 7 8 9 10 6 C 0.000000 7 H 1.074934 0.000000 8 H 1.073344 1.824839 0.000000 9 C 3.567712 3.866123 4.442250 0.000000 10 C 3.699977 3.810474 4.491854 1.507812 0.000000 11 H 4.481756 4.649855 5.420442 1.086679 2.130689 12 H 3.906089 4.449304 4.608273 1.084851 2.139236 13 H 3.913707 3.719030 4.781869 2.195333 1.077380 14 C 4.187845 4.445584 4.732654 2.506811 1.315787 15 H 4.445584 4.929175 4.849581 2.768213 2.092935 16 H 4.732654 4.849581 5.191717 3.486732 2.091152 11 12 13 14 15 11 H 0.000000 12 H 1.751710 0.000000 13 H 2.522350 3.073451 0.000000 14 C 3.206074 2.638920 2.072869 0.000000 15 H 3.526473 2.453393 3.043089 1.074934 0.000000 16 H 4.107302 3.709636 2.415741 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4819580 2.2997411 1.8338799 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3808650370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691528828 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-15 1.60D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019668 -0.000003949 -0.000040304 2 6 -0.000142527 -0.000389922 0.000095882 3 1 0.000015040 -0.000030493 -0.000003235 4 1 -0.000010789 0.000002985 -0.000040647 5 1 0.000040392 -0.000074921 0.000325879 6 6 -0.000074107 0.000400087 0.000051831 7 1 -0.000055607 0.000087941 -0.000336060 8 1 -0.000015292 0.000008171 0.000031168 9 6 0.000019671 -0.000003933 0.000040304 10 6 0.000142825 -0.000389813 -0.000095881 11 1 -0.000015016 -0.000030504 0.000003235 12 1 0.000010787 0.000002993 0.000040647 13 1 -0.000040335 -0.000074952 -0.000325879 14 6 0.000073801 0.000400143 -0.000051831 15 1 0.000055539 0.000087984 0.000336060 16 1 0.000015286 0.000008183 -0.000031168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400143 RMS 0.000157221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19737 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730971 1.089477 0.262392 2 6 0 -1.519013 -0.077156 -0.277694 3 1 0 -1.207207 2.017463 -0.042708 4 1 0 -0.726109 1.065938 1.347013 5 1 0 -1.615192 -0.109612 -1.350262 6 6 0 -2.065947 -1.023469 0.454941 7 1 0 -1.986664 -1.028624 1.526959 8 1 0 -2.612979 -1.835211 0.014626 9 6 0 0.730137 1.090036 -0.262394 10 6 0 1.519072 -0.075992 0.277695 11 1 0 1.205662 2.018386 0.042704 12 1 0 0.725293 1.066491 -1.347014 13 1 0 1.615276 -0.108374 1.350262 14 6 0 2.066730 -1.021888 -0.454939 15 1 0 1.987451 -1.027105 -1.526957 16 1 0 2.614383 -1.833210 -0.014623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130697 0.000000 4 H 1.084887 2.138933 1.751621 0.000000 5 H 2.195522 1.077360 2.529940 3.073708 0.000000 6 C 2.506746 1.315827 3.198805 2.637534 2.072938 7 H 2.768076 2.093027 3.514263 2.451238 3.043184 8 H 3.486709 2.091165 4.101533 3.708396 2.415821 9 C 1.552495 2.534018 2.159094 2.170581 2.850120 10 C 2.534018 3.088433 3.452218 2.736473 3.531995 11 H 2.159094 3.452218 2.414380 2.517959 3.798151 12 H 2.170581 2.736473 2.517959 3.060122 2.619370 13 H 2.850120 3.531995 3.798151 2.619370 4.210553 14 C 3.577648 3.712343 4.486229 3.925048 3.897487 15 H 3.882204 3.841660 4.655988 4.472576 3.721835 16 H 4.450869 4.498655 5.425221 4.627958 4.758574 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.577647 3.882204 4.450869 0.000000 10 C 3.712343 3.841660 4.498655 1.507891 0.000000 11 H 4.486229 4.655988 5.425221 1.086758 2.130697 12 H 3.925048 4.472576 4.627958 1.084887 2.138933 13 H 3.897487 3.721835 4.758574 2.195522 1.077360 14 C 4.231655 4.511981 4.773014 2.506746 1.315827 15 H 4.511981 5.011985 4.918686 2.768076 2.093027 16 H 4.773014 4.918686 5.227444 3.486709 2.091165 11 12 13 14 15 11 H 0.000000 12 H 1.751621 0.000000 13 H 2.529940 3.073708 0.000000 14 C 3.198805 2.637534 2.072938 0.000000 15 H 3.514263 2.451238 3.043184 1.074958 0.000000 16 H 4.101533 3.708396 2.415821 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5324558 2.2749279 1.8234314 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2361211318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578632 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-15 1.59D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016934 0.000000172 -0.000031451 2 6 -0.000154432 -0.000370421 0.000099116 3 1 0.000015111 -0.000029869 -0.000000448 4 1 -0.000009142 0.000001694 -0.000039836 5 1 0.000028377 -0.000064003 0.000328606 6 6 -0.000028003 0.000378185 0.000027590 7 1 -0.000039749 0.000076294 -0.000340026 8 1 -0.000012430 0.000007864 0.000029077 9 6 0.000016934 0.000000185 0.000031451 10 6 0.000154715 -0.000370302 -0.000099116 11 1 -0.000015089 -0.000029880 0.000000448 12 1 0.000009141 0.000001701 0.000039836 13 1 -0.000028328 -0.000064025 -0.000328606 14 6 0.000027714 0.000378206 -0.000027591 15 1 0.000039691 0.000076325 0.000340026 16 1 0.000012424 0.000007873 -0.000029077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378206 RMS 0.000152273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51168 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 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 RxCoord 1 0.00000 0.00000 2 -0.00122 0.31436 3 -0.00464 0.62861 4 -0.00963 0.94285 5 -0.01550 1.25708 6 -0.02165 1.57128 7 -0.02765 1.88546 8 -0.03323 2.19959 9 -0.03820 2.51362 10 -0.04253 2.82753 11 -0.04628 3.14144 12 -0.04953 3.45547 13 -0.05238 3.76964 14 -0.05489 4.08388 15 -0.05711 4.39816 16 -0.05906 4.71246 17 -0.06078 5.02676 18 -0.06230 5.34106 19 -0.06363 5.65537 20 -0.06480 5.96967 21 -0.06583 6.28397 22 -0.06674 6.59828 23 -0.06753 6.91260 24 -0.06823 7.22693 25 -0.06883 7.54127 26 -0.06935 7.85560 27 -0.06980 8.16993 28 -0.07018 8.48423 29 -0.07050 8.79850 30 -0.07077 9.11270 31 -0.07098 9.42684 32 -0.07117 9.74088 33 -0.07132 10.05489 34 -0.07145 10.36892 35 -0.07156 10.68304 36 -0.07167 10.99725 37 -0.07176 11.31151 38 -0.07185 11.62581 39 -0.07193 11.94012 40 -0.07201 12.25443 41 -0.07208 12.56874 42 -0.07215 12.88306 43 -0.07221 13.19737 44 -0.07226 13.51168 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730971 1.089477 0.262392 2 6 0 -1.519013 -0.077156 -0.277694 3 1 0 -1.207207 2.017463 -0.042708 4 1 0 -0.726109 1.065938 1.347013 5 1 0 -1.615192 -0.109612 -1.350262 6 6 0 -2.065947 -1.023469 0.454941 7 1 0 -1.986664 -1.028624 1.526959 8 1 0 -2.612979 -1.835211 0.014626 9 6 0 0.730137 1.090036 -0.262394 10 6 0 1.519072 -0.075992 0.277695 11 1 0 1.205662 2.018386 0.042704 12 1 0 0.725293 1.066491 -1.347014 13 1 0 1.615276 -0.108374 1.350262 14 6 0 2.066730 -1.021888 -0.454939 15 1 0 1.987451 -1.027105 -1.526957 16 1 0 2.614383 -1.833210 -0.014623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130697 0.000000 4 H 1.084887 2.138933 1.751621 0.000000 5 H 2.195522 1.077360 2.529940 3.073708 0.000000 6 C 2.506746 1.315827 3.198805 2.637534 2.072938 7 H 2.768076 2.093027 3.514263 2.451238 3.043184 8 H 3.486709 2.091165 4.101533 3.708396 2.415821 9 C 1.552495 2.534018 2.159094 2.170581 2.850120 10 C 2.534018 3.088433 3.452218 2.736473 3.531995 11 H 2.159094 3.452218 2.414380 2.517959 3.798151 12 H 2.170581 2.736473 2.517959 3.060122 2.619370 13 H 2.850120 3.531995 3.798151 2.619370 4.210553 14 C 3.577648 3.712343 4.486229 3.925048 3.897487 15 H 3.882204 3.841660 4.655988 4.472576 3.721835 16 H 4.450869 4.498655 5.425221 4.627958 4.758574 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.577647 3.882204 4.450869 0.000000 10 C 3.712343 3.841660 4.498655 1.507891 0.000000 11 H 4.486229 4.655988 5.425221 1.086758 2.130697 12 H 3.925048 4.472576 4.627958 1.084887 2.138933 13 H 3.897487 3.721835 4.758574 2.195522 1.077360 14 C 4.231655 4.511981 4.773014 2.506746 1.315827 15 H 4.511981 5.011985 4.918686 2.768076 2.093027 16 H 4.773014 4.918686 5.227444 3.486709 2.091165 11 12 13 14 15 11 H 0.000000 12 H 1.751621 0.000000 13 H 2.529940 3.073708 0.000000 14 C 3.198805 2.637534 2.072938 0.000000 15 H 3.514263 2.451238 3.043184 1.074958 0.000000 16 H 4.101533 3.708396 2.415821 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5324558 2.2749279 1.8234314 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18221 2.27663 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459647 0.268846 0.387635 0.391173 -0.041344 -0.078620 2 C 0.268846 5.267898 -0.048454 -0.049949 0.398272 0.548311 3 H 0.387635 -0.048454 0.504489 -0.023300 -0.000442 0.000915 4 H 0.391173 -0.049949 -0.023300 0.500304 0.002264 0.001886 5 H -0.041344 0.398272 -0.000442 0.002264 0.462424 -0.040426 6 C -0.078620 0.548311 0.000915 0.001886 -0.040426 5.185860 7 H -0.002003 -0.054758 0.000067 0.002350 0.002328 0.399826 8 H 0.002621 -0.051179 -0.000063 0.000054 -0.002170 0.396277 9 C 0.246643 -0.091710 -0.044728 -0.041275 -0.000211 0.000742 10 C -0.091710 0.001074 0.003914 -0.001502 0.000144 0.000819 11 H -0.044728 0.003914 -0.001539 -0.000988 -0.000032 -0.000048 12 H -0.041275 -0.001502 -0.000988 0.002894 0.001932 0.000118 13 H -0.000211 0.000144 -0.000032 0.001932 0.000013 0.000025 14 C 0.000742 0.000819 -0.000048 0.000118 0.000025 -0.000011 15 H -0.000006 0.000060 0.000000 0.000006 0.000032 0.000002 16 H -0.000071 0.000007 0.000001 0.000000 0.000000 0.000009 7 8 9 10 11 12 1 C -0.002003 0.002621 0.246643 -0.091710 -0.044728 -0.041275 2 C -0.054758 -0.051179 -0.091710 0.001074 0.003914 -0.001502 3 H 0.000067 -0.000063 -0.044728 0.003914 -0.001539 -0.000988 4 H 0.002350 0.000054 -0.041275 -0.001502 -0.000988 0.002894 5 H 0.002328 -0.002170 -0.000211 0.000144 -0.000032 0.001932 6 C 0.399826 0.396277 0.000742 0.000819 -0.000048 0.000118 7 H 0.471515 -0.021811 -0.000006 0.000060 0.000000 0.000006 8 H -0.021811 0.467700 -0.000071 0.000007 0.000001 0.000000 9 C -0.000006 -0.000071 5.459647 0.268846 0.387635 0.391173 10 C 0.000060 0.000007 0.268846 5.267898 -0.048454 -0.049949 11 H 0.000000 0.000001 0.387635 -0.048454 0.504489 -0.023300 12 H 0.000006 0.000000 0.391173 -0.049949 -0.023300 0.500304 13 H 0.000032 0.000000 -0.041344 0.398272 -0.000442 0.002264 14 C 0.000002 0.000009 -0.078620 0.548311 0.000915 0.001886 15 H 0.000000 0.000000 -0.002003 -0.054758 0.000067 0.002350 16 H 0.000000 0.000000 0.002621 -0.051179 -0.000063 0.000054 13 14 15 16 1 C -0.000211 0.000742 -0.000006 -0.000071 2 C 0.000144 0.000819 0.000060 0.000007 3 H -0.000032 -0.000048 0.000000 0.000001 4 H 0.001932 0.000118 0.000006 0.000000 5 H 0.000013 0.000025 0.000032 0.000000 6 C 0.000025 -0.000011 0.000002 0.000009 7 H 0.000032 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.041344 -0.078620 -0.002003 0.002621 10 C 0.398272 0.548311 -0.054758 -0.051179 11 H -0.000442 0.000915 0.000067 -0.000063 12 H 0.002264 0.001886 0.002350 0.000054 13 H 0.462424 -0.040426 0.002328 -0.002170 14 C -0.040426 5.185860 0.399826 0.396277 15 H 0.002328 0.399826 0.471515 -0.021811 16 H -0.002170 0.396277 -0.021811 0.467700 Mulliken atomic charges: 1 1 C -0.457339 2 C -0.191793 3 H 0.222573 4 H 0.214034 5 H 0.217191 6 C -0.415684 7 H 0.202393 8 H 0.208624 9 C -0.457339 10 C -0.191793 11 H 0.222573 12 H 0.214034 13 H 0.217191 14 C -0.415684 15 H 0.202393 16 H 0.208624 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 2 C 0.025398 6 C -0.004667 9 C -0.020731 10 C 0.025398 14 C -0.004667 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.098509 2 C 0.010914 3 H -0.041563 4 H -0.019437 5 H 0.012440 6 C -0.129362 7 H 0.035323 8 H 0.033175 9 C 0.098509 10 C 0.010914 11 H -0.041563 12 H -0.019437 13 H 0.012440 14 C -0.129362 15 H 0.035323 16 H 0.033175 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037510 2 C 0.023354 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.060864 7 H 0.000000 8 H 0.000000 9 C 0.037510 10 C 0.023354 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.060864 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1939 ZZ= -36.3211 XY= -0.0014 XZ= 0.5895 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6270 ZZ= 2.4998 XY= -0.0014 XZ= 0.5895 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0088 YYY= 0.6040 ZZZ= 0.0000 XYY= -0.0061 XXY= -7.6806 XXZ= -0.0007 XZZ= 0.0004 YZZ= -1.1673 YYZ= 0.0007 XYZ= 0.9354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1455 YYYY= -258.8037 ZZZZ= -99.8268 XXXY= -0.1090 XXXZ= 38.0335 YYYX= -0.0522 YYYZ= 0.0133 ZZZX= 28.6884 ZZZY= 0.0111 XXYY= -131.7627 XXZZ= -117.7526 YYZZ= -63.0271 XXYZ= 0.0057 YYXZ= 11.5319 ZZXY= -0.0209 N-N= 2.192361211318D+02 E-N=-9.767335484286D+02 KE= 2.312753311279D+02 Exact polarizability: 49.836 -0.005 62.048 -6.365 -0.002 55.822 Approx polarizability: 36.610 -0.006 52.557 -4.469 -0.002 52.012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016934 0.000000172 -0.000031451 2 6 -0.000154432 -0.000370421 0.000099116 3 1 0.000015111 -0.000029869 -0.000000448 4 1 -0.000009142 0.000001694 -0.000039836 5 1 0.000028377 -0.000064003 0.000328606 6 6 -0.000028003 0.000378185 0.000027590 7 1 -0.000039749 0.000076294 -0.000340026 8 1 -0.000012430 0.000007864 0.000029077 9 6 0.000016934 0.000000185 0.000031451 10 6 0.000154715 -0.000370302 -0.000099116 11 1 -0.000015089 -0.000029880 0.000000448 12 1 0.000009141 0.000001701 0.000039836 13 1 -0.000028328 -0.000064025 -0.000328606 14 6 0.000027714 0.000378206 -0.000027591 15 1 0.000039691 0.000076325 0.000340026 16 1 0.000012424 0.000007873 -0.000029077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378206 RMS 0.000152273 This type of calculation cannot be archived. Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 6 minutes 39.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 13:37:21 2013.