Entering Link 1 = C:\G09W\l1.exe PID= 4640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 30-Nov-2013 ****************************************** %rwf=chairIRCalways.rwf %nosave %chk=C:\Users\Keir\Dropbox\Physical Computational\chairIRCalways.chk ----------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) rhf/3-21g geom=connectivity ----------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=100,44=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=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=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; ------------ Chair TS IRC ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97661 -1.20612 -0.25691 H -1.30027 -2.12586 0.19814 H -0.82253 -1.27771 -1.31759 C -1.41278 -0.00017 0.27758 C -0.9773 1.20604 -0.25667 H -1.80443 -0.00053 1.27961 H -1.30151 2.12557 0.19846 H -0.82338 1.27765 -1.31743 C 0.97682 -1.206 0.25688 H 1.30055 -2.12573 -0.19814 H 0.82246 -1.27775 1.31755 C 1.41281 0.00005 -0.2775 C 0.97713 1.20628 0.25662 H 1.80525 -0.00027 -1.27921 H 1.30119 2.12581 -0.1986 H 0.82216 1.27837 1.31719 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976614 -1.206115 -0.256912 2 1 0 -1.300265 -2.125862 0.198143 3 1 0 -0.822527 -1.277708 -1.317593 4 6 0 -1.412775 -0.000174 0.277581 5 6 0 -0.977295 1.206042 -0.256666 6 1 0 -1.804432 -0.000529 1.279609 7 1 0 -1.301505 2.125572 0.198458 8 1 0 -0.823383 1.277645 -1.317429 9 6 0 0.976823 -1.206002 0.256883 10 1 0 1.300548 -2.125727 -0.198144 11 1 0 0.822456 -1.277753 1.317551 12 6 0 1.412814 0.000045 -0.277502 13 6 0 0.977131 1.206280 0.256622 14 1 0 1.805254 -0.000274 -1.279213 15 1 0 1.301194 2.125814 -0.198602 16 1 0 0.822164 1.278370 1.317186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074203 1.801403 0.000000 4 C 1.389321 2.130145 2.127220 0.000000 5 C 2.412157 3.378275 2.705279 1.389251 0.000000 6 H 2.121230 2.437374 3.056269 1.075851 2.121346 7 H 3.378321 4.251434 3.756347 2.130126 1.076004 8 H 2.705040 3.756093 2.555353 2.127031 1.074260 9 C 2.019877 2.456567 2.392024 2.676682 3.146469 10 H 2.456544 2.630831 2.545535 3.479427 4.036419 11 H 2.391802 2.545252 3.106437 2.776689 3.447680 12 C 2.676679 3.479442 2.776903 2.879596 2.677216 13 C 3.146504 4.036474 3.447770 2.677241 2.020704 14 H 3.199678 4.042889 2.922079 3.574817 3.200528 15 H 4.036528 5.000174 4.164888 3.480259 2.457817 16 H 3.447615 4.164824 4.022512 2.776762 2.391714 6 7 8 9 10 6 H 0.000000 7 H 2.437648 0.000000 8 H 3.056271 1.801526 0.000000 9 C 3.199143 4.036530 3.447855 0.000000 10 H 4.042415 5.000152 4.164952 1.075984 0.000000 11 H 2.921178 4.164877 4.022681 1.074241 1.801378 12 C 3.574251 3.480220 2.777461 1.389318 2.130213 13 C 3.199997 2.457776 2.392609 2.412282 3.378414 14 H 4.424636 4.044093 2.923058 2.121242 2.437414 15 H 4.043681 2.632812 2.546565 3.378414 4.251541 16 H 2.921644 2.545442 3.106287 2.705599 3.756721 11 12 13 14 15 11 H 0.000000 12 C 2.127319 0.000000 13 C 2.705534 1.389284 0.000000 14 H 3.056310 1.075841 2.121403 0.000000 15 H 3.756618 2.130159 1.076006 2.437631 0.000000 16 H 2.556123 2.127443 1.074248 3.056580 1.801456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912080 4.0332785 2.4715671 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7588512530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619322323 A.U. after 11 cycles Convg = 0.5239D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-01 2.28D-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. 27 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 2.29D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03226 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52885 -0.50796 -0.50753 -0.50295 Alpha occ. eigenvalues -- -0.47902 -0.33716 -0.28106 Alpha virt. eigenvalues -- 0.14407 0.20683 0.28004 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33094 0.34114 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41866 0.53022 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57351 0.88001 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93599 0.97951 0.98265 1.06955 1.07129 Alpha virt. eigenvalues -- 1.07494 1.09166 1.12128 1.14701 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29575 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40628 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45965 1.48857 1.61263 1.62708 1.67691 Alpha virt. eigenvalues -- 1.77720 1.95855 2.00038 2.28245 2.30805 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373383 0.387635 0.397065 0.438256 -0.112928 -0.042403 2 H 0.387635 0.471791 -0.024076 -0.044474 0.003389 -0.002380 3 H 0.397065 -0.024076 0.474413 -0.049725 0.000551 0.002276 4 C 0.438256 -0.044474 -0.049725 5.303749 0.438580 0.407685 5 C -0.112928 0.003389 0.000551 0.438580 5.373120 -0.042370 6 H -0.042403 -0.002380 0.002276 0.407685 -0.042370 0.468787 7 H 0.003389 -0.000062 -0.000042 -0.044485 0.387647 -0.002380 8 H 0.000547 -0.000042 0.001858 -0.049776 0.397082 0.002276 9 C 0.093527 -0.010589 -0.021026 -0.055849 -0.018455 0.000217 10 H -0.010580 -0.000292 -0.000563 0.001086 0.000187 -0.000016 11 H -0.021042 -0.000564 0.000961 -0.006395 0.000460 0.000399 12 C -0.055834 0.001085 -0.006386 -0.052571 -0.055732 0.000009 13 C -0.018451 0.000187 0.000461 -0.055741 0.093152 0.000216 14 H 0.000218 -0.000016 0.000397 0.000009 0.000214 0.000004 15 H 0.000187 0.000000 -0.000011 0.001081 -0.010511 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006398 -0.021035 0.000398 7 8 9 10 11 12 1 C 0.003389 0.000547 0.093527 -0.010580 -0.021042 -0.055834 2 H -0.000062 -0.000042 -0.010589 -0.000292 -0.000564 0.001085 3 H -0.000042 0.001858 -0.021026 -0.000563 0.000961 -0.006386 4 C -0.044485 -0.049776 -0.055849 0.001086 -0.006395 -0.052571 5 C 0.387647 0.397082 -0.018455 0.000187 0.000460 -0.055732 6 H -0.002380 0.002276 0.000217 -0.000016 0.000399 0.000009 7 H 0.471790 -0.024080 0.000187 0.000000 -0.000011 0.001080 8 H -0.024080 0.474438 0.000461 -0.000011 -0.000005 -0.006384 9 C 0.000187 0.000461 5.373348 0.387632 0.397079 0.438227 10 H 0.000000 -0.000011 0.387632 0.471780 -0.024082 -0.044468 11 H -0.000011 -0.000005 0.397079 -0.024082 0.474412 -0.049718 12 C 0.001080 -0.006384 0.438227 -0.044468 -0.049718 5.303652 13 C -0.010528 -0.020978 -0.112870 0.003386 0.000554 0.438623 14 H -0.000016 0.000396 -0.042385 -0.002378 0.002274 0.407689 15 H -0.000290 -0.000562 0.003386 -0.000062 -0.000042 -0.044487 16 H -0.000564 0.000959 0.000557 -0.000042 0.001853 -0.049711 13 14 15 16 1 C -0.018451 0.000218 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000397 -0.000011 -0.000005 4 C -0.055741 0.000009 0.001081 -0.006398 5 C 0.093152 0.000214 -0.010511 -0.021035 6 H 0.000216 0.000004 -0.000016 0.000398 7 H -0.010528 -0.000016 -0.000290 -0.000564 8 H -0.020978 0.000396 -0.000562 0.000959 9 C -0.112870 -0.042385 0.003386 0.000557 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000554 0.002274 -0.000042 0.001853 12 C 0.438623 0.407689 -0.044487 -0.049711 13 C 5.372938 -0.042346 0.387641 0.397089 14 H -0.042346 0.468682 -0.002378 0.002272 15 H 0.387641 -0.002378 0.471777 -0.024087 16 H 0.397089 0.002272 -0.024087 0.474383 Mulliken atomic charges: 1 1 C -0.433430 2 H 0.218421 3 H 0.223852 4 C -0.225032 5 C -0.433352 6 H 0.207298 7 H 0.218365 8 H 0.223821 9 C -0.433445 10 H 0.218425 11 H 0.223866 12 C -0.225073 13 C -0.433334 14 H 0.207364 15 H 0.218374 16 H 0.223879 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017734 5 C 0.008834 9 C 0.008847 12 C -0.017710 13 C 0.008919 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084286 2 H 0.017965 3 H -0.009744 4 C -0.212541 5 C 0.084269 6 H 0.027477 7 H 0.018010 8 H -0.009751 9 C 0.084175 10 H 0.017983 11 H -0.009740 12 C -0.212375 13 C 0.084136 14 H 0.027495 15 H 0.018039 16 H -0.009684 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092507 2 H 0.000000 3 H 0.000000 4 C -0.185064 5 C 0.092528 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092418 10 H 0.000000 11 H 0.000000 12 C -0.184881 13 C 0.092491 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0008 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3726 YY= -35.6438 ZZ= -36.8780 XY= -0.0009 XZ= -2.0273 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4078 YY= 3.3210 ZZ= 2.0868 XY= -0.0009 XZ= -2.0273 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0071 YYY= -0.0016 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0025 XXZ= -0.0070 XZZ= -0.0022 YZZ= -0.0009 YYZ= 0.0020 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6784 YYYY= -308.2020 ZZZZ= -86.4906 XXXY= -0.0052 XXXZ= -13.2505 YYYX= -0.0017 YYYZ= 0.0016 ZZZX= -2.6575 ZZZY= 0.0010 XXYY= -111.4822 XXZZ= -73.4702 YYZZ= -68.8242 XXYZ= -0.0022 YYXZ= -4.0254 ZZXY= -0.0017 N-N= 2.317588512530D+02 E-N=-1.001858353646D+03 KE= 2.312266862439D+02 Exact polarizability: 64.178 -0.001 70.933 -5.812 0.000 49.756 Approx polarizability: 63.894 0.000 69.181 -7.408 0.001 45.870 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 0.000031524 -0.000075019 0.000005630 2 1 -0.000008264 -0.000007817 -0.000004239 3 1 0.000006370 -0.000005906 -0.000034283 4 6 0.000138364 0.000072119 0.000044848 5 6 -0.000169771 -0.000031545 -0.000088981 6 1 -0.000016214 0.000015718 -0.000004775 7 1 0.000048629 0.000003963 0.000007462 8 1 0.000039414 0.000029722 0.000017509 9 6 -0.000088135 -0.000071766 0.000029999 10 1 0.000026713 -0.000002243 -0.000005165 11 1 0.000009363 0.000007080 0.000006155 12 6 -0.000085896 0.000094068 0.000033249 13 6 0.000073196 -0.000031146 0.000012708 14 1 -0.000009054 0.000026180 -0.000004999 15 1 -0.000034996 -0.000002444 -0.000009309 16 1 0.000038756 -0.000020964 -0.000005808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169771 RMS 0.000050104 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 -0.999392 -1.202638 -0.260137 2 1 0 -1.300159 -2.126984 0.200318 3 1 0 -0.812005 -1.275314 -1.314799 4 6 0 -1.412779 -0.007118 0.277578 5 6 0 -0.954529 1.209523 -0.253453 6 1 0 -1.804426 -0.003415 1.279611 7 1 0 -1.301580 2.124448 0.196287 8 1 0 -0.833936 1.280028 -1.320234 9 6 0 0.999589 -1.202523 0.260109 10 1 0 1.300438 -2.126849 -0.200317 11 1 0 0.811917 -1.275360 1.314748 12 6 0 1.412807 -0.006901 -0.277501 13 6 0 0.954352 1.209755 0.253406 14 1 0 1.805215 -0.003155 -1.279226 15 1 0 1.301235 2.124696 -0.196430 16 1 0 0.832726 1.280753 1.320022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075591 0.000000 3 H 1.073642 1.805330 0.000000 4 C 1.374516 2.124261 2.122478 0.000000 5 C 2.412587 3.384915 2.705768 1.404351 0.000000 6 H 2.111170 2.434893 3.055093 1.075859 2.131626 7 H 3.371816 4.251434 3.752525 2.136012 1.076939 8 H 2.704592 3.759944 2.555443 2.131856 1.075888 9 C 2.065570 2.479323 2.401563 2.692362 3.146472 10 H 2.479306 2.631276 2.535665 3.476087 4.027291 11 H 2.401331 2.535367 3.090573 2.762866 3.428444 12 C 2.692358 3.476097 2.763086 2.879591 2.661681 13 C 3.146503 4.027340 3.428535 2.661705 1.975027 14 H 3.216073 4.042654 2.910240 3.574792 3.184177 15 H 4.045750 5.000144 4.156513 3.483559 2.435008 16 H 3.467101 4.173201 4.022549 2.790625 2.382263 6 7 8 9 10 6 H 0.000000 7 H 2.440133 0.000000 8 H 3.057495 1.797657 0.000000 9 C 3.215547 4.045762 3.467328 0.000000 10 H 4.042194 5.000131 4.173317 1.075583 0.000000 11 H 2.909351 4.156503 4.022682 1.073681 1.805300 12 C 3.574241 3.483535 2.791296 1.374513 2.124326 13 C 3.183667 2.434985 2.383119 2.412712 3.385050 14 H 4.424608 4.044255 2.934852 2.111178 2.434938 15 H 4.043845 2.632275 2.556434 3.371914 4.251546 16 H 2.933477 2.555359 3.122293 2.705165 3.760576 11 12 13 14 15 11 H 0.000000 12 C 2.122573 0.000000 13 C 2.706018 1.404385 0.000000 14 H 3.055135 1.075849 2.131684 0.000000 15 H 3.752795 2.136054 1.076938 2.440121 0.000000 16 H 2.556203 2.132282 1.075873 3.057817 1.797600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911021 4.0324685 2.4712502 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7576098037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.620528039 A.U. after 10 cycles Convg = 0.7790D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-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 6.09D-06. 27 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= 1.69D-14 2.22D-08. Inverted reduced A of dimension 318 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 -0.012527207 0.001153967 -0.002190085 2 1 -0.000065782 0.000082327 0.000006895 3 1 0.000499577 0.000154229 0.000462689 4 6 0.000079813 -0.003488489 0.000395422 5 6 0.012517460 0.002310800 0.001451246 6 1 -0.000065632 -0.000117825 -0.000019571 7 1 0.000053915 -0.000189374 -0.000158455 8 1 -0.000360790 0.000096865 0.000270097 9 6 0.012470369 0.001158232 0.002226874 10 1 0.000084597 0.000087859 -0.000016217 11 1 -0.000483850 0.000167230 -0.000491224 12 6 -0.000026009 -0.003467495 -0.000318078 13 6 -0.012615490 0.002308084 -0.001527926 14 1 0.000039464 -0.000107167 0.000009380 15 1 -0.000040871 -0.000195213 0.000156650 16 1 0.000440437 0.000045971 -0.000257699 ------------------------------------------------------------------- Cartesian Forces: Max 0.012615490 RMS 0.003769185 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 0.31431 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022249 -1.200049 -0.263538 2 1 0 -1.302803 -2.127934 0.201330 3 1 0 -0.800688 -1.272717 -1.310725 4 6 0 -1.412570 -0.013586 0.278030 5 6 0 -0.931655 1.213392 -0.250171 6 1 0 -1.806109 -0.005887 1.279263 7 1 0 -1.301543 2.123146 0.193842 8 1 0 -0.841491 1.282307 -1.321196 9 6 0 1.022415 -1.199906 0.263528 10 1 0 1.303215 -2.127710 -0.201355 11 1 0 0.800727 -1.272690 1.310674 12 6 0 1.412640 -0.013353 -0.277930 13 6 0 0.931412 1.213592 0.250087 14 1 0 1.806476 -0.005599 -1.279044 15 1 0 1.301212 2.123359 -0.193977 16 1 0 0.841084 1.282638 1.321111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075074 0.000000 3 H 1.072833 1.808266 0.000000 4 C 1.361375 2.118585 2.117535 0.000000 5 C 2.415177 3.392059 2.706042 1.419771 0.000000 6 H 2.102545 2.432764 3.053484 1.075825 2.142540 7 H 3.366129 4.251087 3.747861 2.141270 1.077783 8 H 2.704330 3.763063 2.555371 2.136116 1.077021 9 C 2.111504 2.504345 2.409830 2.708638 3.147425 10 H 2.504436 2.636946 2.527474 3.474884 4.019949 11 H 2.409701 2.527236 3.071850 2.747795 3.408517 12 C 2.708715 3.474877 2.747996 2.879393 2.646015 13 C 3.147422 4.019937 3.408524 2.645941 1.929062 14 H 3.234137 4.045174 2.898947 3.575864 3.168893 15 H 4.055656 5.001066 4.147100 3.486250 2.411824 16 H 3.485233 4.181167 4.018932 2.801280 2.369879 6 7 8 9 10 6 H 0.000000 7 H 2.442438 0.000000 8 H 3.058156 1.792763 0.000000 9 C 3.233875 4.055652 3.485237 0.000000 10 H 4.045028 5.001072 4.181151 1.075074 0.000000 11 H 2.898512 4.147114 4.018909 1.072827 1.808254 12 C 3.575646 3.486257 2.801473 1.361381 2.118571 13 C 3.168652 2.411750 2.369987 2.415250 3.392099 14 H 4.426704 4.044840 2.944862 2.102534 2.432702 15 H 4.044696 2.631489 2.563039 3.366174 4.251076 16 H 2.944432 2.562818 3.132546 2.704512 3.763235 11 12 13 14 15 11 H 0.000000 12 C 2.117552 0.000000 13 C 2.706201 1.419780 0.000000 14 H 3.053472 1.075824 2.142523 0.000000 15 H 3.748014 2.141262 1.077785 2.442361 0.000000 16 H 2.555668 2.136164 1.077042 3.058160 1.792769 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5885368 4.0304059 2.4695072 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7429464938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623932518 A.U. after 10 cycles Convg = 0.6935D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-09 8.17D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.41D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 60.64 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 -0.022624876 0.001856564 -0.003935341 2 1 -0.000352731 0.000018122 -0.000002576 3 1 0.000823937 0.000251000 0.000674063 4 6 0.000022551 -0.005611715 0.000679214 5 6 0.022820443 0.003804512 0.003324596 6 1 -0.000160166 -0.000210278 -0.000036480 7 1 0.000087377 -0.000245473 -0.000243527 8 1 -0.000527072 0.000138141 0.000214874 9 6 0.022627518 0.001868204 0.003939995 10 1 0.000353031 0.000017174 0.000002692 11 1 -0.000822759 0.000252003 -0.000670458 12 6 -0.000025574 -0.005609165 -0.000691099 13 6 -0.022820245 0.003793047 -0.003302795 14 1 0.000153978 -0.000211189 0.000032509 15 1 -0.000089530 -0.000246070 0.000243268 16 1 0.000534118 0.000135124 -0.000228936 ------------------------------------------------------------------- Cartesian Forces: Max 0.022820443 RMS 0.006803524 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 0.62851 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045193 -1.198125 -0.267231 2 1 0 -1.308649 -2.128766 0.201245 3 1 0 -0.790446 -1.270148 -1.306142 4 6 0 -1.412483 -0.019168 0.278705 5 6 0 -0.908575 1.217071 -0.246529 6 1 0 -1.808566 -0.008028 1.278848 7 1 0 -1.300394 2.121618 0.191527 8 1 0 -0.846777 1.284006 -1.320929 9 6 0 1.045362 -1.197973 0.267226 10 1 0 1.309061 -2.128541 -0.201262 11 1 0 0.790498 -1.270110 1.306099 12 6 0 1.412549 -0.018934 -0.278614 13 6 0 0.908335 1.217261 0.246452 14 1 0 1.808881 -0.007744 -1.278658 15 1 0 1.300045 2.121828 -0.191663 16 1 0 0.846414 1.284319 1.320837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074696 0.000000 3 H 1.072110 1.810517 0.000000 4 C 1.350142 2.113571 2.112728 0.000000 5 C 2.419145 3.399291 2.706102 1.434601 0.000000 6 H 2.095096 2.430776 3.051505 1.075775 2.153515 7 H 3.360994 4.250403 3.742611 2.145491 1.078713 8 H 2.703816 3.765282 2.554818 2.139419 1.078255 9 C 2.157792 2.532212 2.418861 2.725934 3.148690 10 H 2.532299 2.648474 2.523000 3.476582 4.014109 11 H 2.418742 2.522778 3.053389 2.733774 3.388742 12 C 2.726008 3.476575 2.733960 2.879481 2.629896 13 C 3.148687 4.014094 3.388747 2.629828 1.882602 14 H 3.253572 4.050659 2.889796 3.578086 3.154367 15 H 4.065456 5.002719 4.137356 3.487538 2.387383 16 H 3.501809 4.188906 4.013183 2.808512 2.353964 6 7 8 9 10 6 H 0.000000 7 H 2.444566 0.000000 8 H 3.058305 1.787424 0.000000 9 C 3.253345 4.065463 3.501806 0.000000 10 H 4.050543 5.002738 4.188886 1.074698 0.000000 11 H 2.889417 4.137381 4.013160 1.072108 1.810510 12 C 3.577903 3.487558 2.808670 1.350148 2.113559 13 C 3.154160 2.387334 2.354051 2.419207 3.399326 14 H 4.430210 4.045147 2.953460 2.095081 2.430716 15 H 4.045016 2.628520 2.566326 3.361029 4.250389 16 H 2.953108 2.566164 3.137806 2.703969 3.765427 11 12 13 14 15 11 H 0.000000 12 C 2.112748 0.000000 13 C 2.706243 1.434610 0.000000 14 H 3.051498 1.075775 2.153504 0.000000 15 H 3.742749 2.145479 1.078714 2.444493 0.000000 16 H 2.555084 2.139445 1.078256 3.058292 1.787417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5851547 4.0264125 2.4666416 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7205866118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628913591 A.U. after 11 cycles Convg = 0.3464D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-14 2.47D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.65 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 -0.029204733 0.001572839 -0.005328295 2 1 -0.000877654 -0.000031880 -0.000121841 3 1 0.000918077 0.000288516 0.000776036 4 6 0.000117484 -0.006004922 0.001154872 5 6 0.029324574 0.004496577 0.004740794 6 1 -0.000311901 -0.000201497 -0.000060027 7 1 0.000287511 -0.000271825 -0.000260581 8 1 -0.000356103 0.000152565 0.000299123 9 6 0.029207540 0.001582442 0.005334426 10 1 0.000877591 -0.000031672 0.000122704 11 1 -0.000916655 0.000289751 -0.000775398 12 6 -0.000122292 -0.006004464 -0.001166670 13 6 -0.029321770 0.004485499 -0.004734425 14 1 0.000307081 -0.000201458 0.000057301 15 1 -0.000289013 -0.000271567 0.000260608 16 1 0.000360263 0.000151096 -0.000298627 ------------------------------------------------------------------- Cartesian Forces: Max 0.029324574 RMS 0.008724272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 0.94271 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068322 -1.196967 -0.271277 2 1 0 -1.319016 -2.129575 0.199670 3 1 0 -0.781985 -1.267870 -1.301411 4 6 0 -1.412319 -0.023647 0.279637 5 6 0 -0.885509 1.220402 -0.242567 6 1 0 -1.812004 -0.009412 1.278255 7 1 0 -1.297142 2.120066 0.189636 8 1 0 -0.848827 1.285347 -1.319403 9 6 0 1.068493 -1.196808 0.271277 10 1 0 1.319428 -2.129349 -0.199680 11 1 0 0.782048 -1.267822 1.301371 12 6 0 1.412381 -0.023412 -0.279555 13 6 0 0.885271 1.220585 0.242493 14 1 0 1.812281 -0.009126 -1.278086 15 1 0 1.296781 2.120276 -0.189771 16 1 0 0.848495 1.285649 1.319320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074428 0.000000 3 H 1.071537 1.812232 0.000000 4 C 1.341090 2.109511 2.108347 0.000000 5 C 2.424442 3.406736 2.706173 1.448407 0.000000 6 H 2.089115 2.429295 3.049481 1.075727 2.164194 7 H 3.356711 4.249709 3.737208 2.148690 1.079646 8 H 2.703448 3.767009 2.554156 2.141943 1.079417 9 C 2.204618 2.564250 2.429540 2.744231 3.150407 10 H 2.564334 2.668495 2.524261 3.482264 4.010538 11 H 2.429427 2.524051 3.036557 2.721610 3.369829 12 C 2.744300 3.482256 2.721783 2.879518 2.613185 13 C 3.150403 4.010522 3.369835 2.613122 1.836013 14 H 3.274523 4.060183 2.883608 3.581167 3.140400 15 H 4.074856 5.005526 4.127535 3.486541 2.361132 16 H 3.516756 4.197080 4.005891 2.811846 2.334634 6 7 8 9 10 6 H 0.000000 7 H 2.446395 0.000000 8 H 3.058094 1.781837 0.000000 9 C 3.274321 4.074868 3.516742 0.000000 10 H 4.060084 5.005549 4.197053 1.074430 0.000000 11 H 2.883269 4.127562 4.005856 1.071535 1.812225 12 C 3.581009 3.486567 2.811973 1.341094 2.109500 13 C 3.140220 2.361098 2.334697 2.424498 3.406767 14 H 4.435123 4.044277 2.959537 2.089100 2.429240 15 H 4.044158 2.621523 2.564528 3.356744 4.249696 16 H 2.959244 2.564410 3.137477 2.703588 3.767141 11 12 13 14 15 11 H 0.000000 12 C 2.108365 0.000000 13 C 2.706297 1.448415 0.000000 14 H 3.049475 1.075727 2.164185 0.000000 15 H 3.737333 2.148679 1.079647 2.446328 0.000000 16 H 2.554398 2.141964 1.079417 3.058079 1.781830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5809169 4.0202693 2.4626410 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6875915459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.634773387 A.U. after 11 cycles Convg = 0.3011D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.79D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.53D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 58.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032421447 0.000847150 -0.006266295 2 1 -0.001557949 -0.000066996 -0.000306131 3 1 0.000772275 0.000255673 0.000795892 4 6 0.000287508 -0.005144103 0.001581775 5 6 0.032012577 0.004354324 0.005665817 6 1 -0.000460144 -0.000111867 -0.000088248 7 1 0.000570202 -0.000261881 -0.000219148 8 1 -0.000004820 0.000127578 0.000398460 9 6 0.032424254 0.000856384 0.006271714 10 1 0.001557869 -0.000066778 0.000307017 11 1 -0.000771104 0.000256859 -0.000795372 12 6 -0.000293311 -0.005143655 -0.001592842 13 6 -0.032008903 0.004344317 -0.005659996 14 1 0.000456417 -0.000111642 0.000086080 15 1 -0.000571205 -0.000261730 0.000219285 16 1 0.000007781 0.000126369 -0.000398008 ------------------------------------------------------------------- Cartesian Forces: Max 0.032424254 RMS 0.009575729 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.25688 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091694 -1.196466 -0.275660 2 1 0 -1.334845 -2.130315 0.196413 3 1 0 -0.775902 -1.266166 -1.296777 4 6 0 -1.412034 -0.027000 0.280792 5 6 0 -0.862787 1.223248 -0.238348 6 1 0 -1.816424 -0.009782 1.277430 7 1 0 -1.291549 2.118625 0.188266 8 1 0 -0.847573 1.286277 -1.316848 9 6 0 1.091867 -1.196301 0.275664 10 1 0 1.335257 -2.130086 -0.196415 11 1 0 0.775975 -1.266108 1.296740 12 6 0 1.412091 -0.026765 -0.280718 13 6 0 0.862552 1.223423 0.238278 14 1 0 1.816673 -0.009494 -1.277278 15 1 0 1.291181 2.118835 -0.188399 16 1 0 0.847263 1.286570 1.316771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074266 0.000000 3 H 1.071103 1.813501 0.000000 4 C 1.334132 2.106421 2.104499 0.000000 5 C 2.430804 3.414416 2.706474 1.460923 0.000000 6 H 2.084597 2.428410 3.047577 1.075693 2.174251 7 H 3.353356 4.249168 3.732030 2.150996 1.080526 8 H 2.703273 3.768354 2.553528 2.143774 1.080448 9 C 2.252087 2.601460 2.442542 2.763478 3.152633 10 H 2.601541 2.698844 2.532616 3.492607 4.009738 11 H 2.442433 2.532417 3.022358 2.711995 3.352450 12 C 2.763542 3.492597 2.712159 2.879405 2.596035 13 C 3.152630 4.009721 3.352458 2.595979 1.789962 14 H 3.297081 4.074520 2.881154 3.585029 3.127064 15 H 4.083739 5.009926 4.118199 3.483118 2.333270 16 H 3.529995 4.206174 3.997719 2.811253 2.312288 6 7 8 9 10 6 H 0.000000 7 H 2.447833 0.000000 8 H 3.057568 1.776312 0.000000 9 C 3.296896 4.083754 3.529974 0.000000 10 H 4.074433 5.009953 4.206145 1.074268 0.000000 11 H 2.880844 4.118226 3.997677 1.071101 1.813495 12 C 3.584888 3.483147 2.811357 1.334136 2.106411 13 C 3.126907 2.333246 2.312335 2.430854 3.414445 14 H 4.441388 4.041998 2.962903 2.084582 2.428361 15 H 4.041890 2.610052 2.557502 3.353387 4.249157 16 H 2.962652 2.557413 3.131840 2.703402 3.768476 11 12 13 14 15 11 H 0.000000 12 C 2.104516 0.000000 13 C 2.706585 1.460932 0.000000 14 H 3.047572 1.075693 2.174245 0.000000 15 H 3.732145 2.150986 1.080526 2.447770 0.000000 16 H 2.553752 2.143793 1.080449 3.057552 1.776306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5763007 4.0112622 2.4574345 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6418615928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.640923043 A.U. after 11 cycles Convg = 0.2401D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-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. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-14 2.42D-08. Inverted reduced A of dimension 318 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 -0.033108910 0.000149657 -0.006700494 2 1 -0.002267844 -0.000071830 -0.000506534 3 1 0.000471119 0.000164636 0.000741874 4 6 0.000487784 -0.003729756 0.001844519 5 6 0.031439495 0.003607586 0.005998651 6 1 -0.000578812 0.000025116 -0.000120526 7 1 0.000840071 -0.000224214 -0.000151302 8 1 0.000369033 0.000078231 0.000465379 9 6 0.033111487 0.000158496 0.006705177 10 1 0.002267746 -0.000071513 0.000507413 11 1 -0.000470105 0.000165744 -0.000741433 12 6 -0.000493837 -0.003729342 -0.001854605 13 6 -0.031435628 0.003598785 -0.005993461 14 1 0.000575815 0.000025423 0.000118762 15 1 -0.000840681 -0.000224159 0.000151522 16 1 -0.000366731 0.000077141 -0.000464942 ------------------------------------------------------------------- Cartesian Forces: Max 0.033111487 RMS 0.009582435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.57104 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115460 -1.196429 -0.280330 2 1 0 -1.356899 -2.130820 0.191383 3 1 0 -0.772659 -1.265309 -1.292433 4 6 0 -1.411619 -0.029313 0.282109 5 6 0 -0.840891 1.225489 -0.234021 6 1 0 -1.821808 -0.008940 1.276302 7 1 0 -1.283797 2.117381 0.187391 8 1 0 -0.843377 1.286724 -1.313594 9 6 0 1.115635 -1.196257 0.280337 10 1 0 1.357309 -2.130588 -0.191378 11 1 0 0.772740 -1.265242 1.292399 12 6 0 1.411672 -0.029078 -0.282041 13 6 0 0.840659 1.225659 0.233954 14 1 0 1.822033 -0.008649 -1.276163 15 1 0 1.283424 2.117590 -0.187522 16 1 0 0.843085 1.287008 1.313522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074194 0.000000 3 H 1.070798 1.814430 0.000000 4 C 1.328987 2.104176 2.101223 0.000000 5 C 2.437871 3.422286 2.707206 1.471953 0.000000 6 H 2.081385 2.428078 3.045912 1.075682 2.183366 7 H 3.350886 4.248831 3.727430 2.152581 1.081307 8 H 2.703278 3.769386 2.553100 2.145022 1.081312 9 C 2.300463 2.644758 2.458460 2.783661 3.155537 10 H 2.644836 2.741064 2.549077 3.508063 4.012126 11 H 2.458355 2.548886 3.011580 2.705481 3.337289 12 C 2.783722 3.508053 2.705635 2.879103 2.578814 13 C 3.155534 4.012109 3.337300 2.578765 1.745455 14 H 3.321350 4.094253 2.883034 3.589588 3.114534 15 H 4.092185 5.016360 4.110026 3.477499 2.304501 16 H 3.541712 4.216713 3.989480 2.807170 2.287892 6 7 8 9 10 6 H 0.000000 7 H 2.448760 0.000000 8 H 3.056736 1.771134 0.000000 9 C 3.321180 4.092201 3.541686 0.000000 10 H 4.094174 5.016388 4.216682 1.074195 0.000000 11 H 2.882747 4.110051 3.989431 1.070796 1.814425 12 C 3.589461 3.477528 2.807255 1.328990 2.104167 13 C 3.114395 2.304485 2.287927 2.437917 3.422313 14 H 4.448894 4.038338 2.963748 2.081371 2.428035 15 H 4.038240 2.594452 2.545910 3.350915 4.248823 16 H 2.963532 2.545843 3.121841 2.703398 3.769498 11 12 13 14 15 11 H 0.000000 12 C 2.101237 0.000000 13 C 2.707305 1.471961 0.000000 14 H 3.045907 1.075682 2.183361 0.000000 15 H 3.727535 2.152572 1.081307 2.448700 0.000000 16 H 2.553306 2.145040 1.081312 3.056720 1.771129 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5719568 3.9982184 2.4508339 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5787126002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646931583 A.U. after 11 cycles Convg = 0.1854D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.32D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 4.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.27D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032138354 -0.000258789 -0.006668138 2 1 -0.002892228 -0.000033412 -0.000680489 3 1 0.000107523 0.000039572 0.000640877 4 6 0.000623639 -0.002303892 0.001903377 5 6 0.028329756 0.002540601 0.005707513 6 1 -0.000655640 0.000173100 -0.000154745 7 1 0.001005908 -0.000174394 -0.000089466 8 1 0.000642016 0.000016193 0.000472015 9 6 0.032140632 -0.000250428 0.006672098 10 1 0.002892093 -0.000032977 0.000681329 11 1 -0.000106634 0.000040593 -0.000640470 12 6 -0.000629535 -0.002303543 -0.001912398 13 6 -0.028325922 0.002533177 -0.005702882 14 1 0.000653177 0.000173419 0.000153280 15 1 -0.001006225 -0.000174411 0.000089740 16 1 -0.000640207 0.000015189 -0.000471641 ------------------------------------------------------------------- Cartesian Forces: Max 0.032140632 RMS 0.008990071 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 1.88517 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139877 -1.196627 -0.285231 2 1 0 -1.385772 -2.130804 0.184596 3 1 0 -0.772621 -1.265540 -1.288515 4 6 0 -1.411132 -0.030724 0.283516 5 6 0 -0.820470 1.227032 -0.229822 6 1 0 -1.828135 -0.006757 1.274801 7 1 0 -1.274514 2.116344 0.186852 8 1 0 -0.836991 1.286583 -1.310054 9 6 0 1.140053 -1.196450 0.285240 10 1 0 1.386181 -2.130567 -0.184583 11 1 0 0.772710 -1.265464 1.288483 12 6 0 1.411181 -0.030489 -0.283455 13 6 0 0.820240 1.227196 0.229759 14 1 0 1.828339 -0.006463 -1.274673 15 1 0 1.274138 2.116553 -0.186980 16 1 0 0.836714 1.286858 1.309986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074191 0.000000 3 H 1.070610 1.815128 0.000000 4 C 1.325286 2.102561 2.098511 0.000000 5 C 2.445243 3.430214 2.708511 1.481333 0.000000 6 H 2.079228 2.428128 3.044541 1.075691 2.191236 7 H 3.349145 4.248606 3.723674 2.153581 1.081966 8 H 2.703394 3.770102 2.553026 2.145787 1.081998 9 C 2.350217 2.694984 2.477862 2.804900 3.159462 10 H 2.695059 2.796429 2.574367 3.528940 4.018062 11 H 2.477762 2.574184 3.004824 2.702537 3.325057 12 C 2.804956 3.528929 2.702682 2.878699 2.562128 13 C 3.159461 4.018046 3.325071 2.562085 1.703862 14 H 3.347506 4.119806 2.889716 3.594818 3.103129 15 H 4.100523 5.025259 4.103798 3.470280 2.276064 16 H 3.552370 4.229227 3.982073 2.800443 2.262929 6 7 8 9 10 6 H 0.000000 7 H 2.449018 0.000000 8 H 3.055580 1.766538 0.000000 9 C 3.347348 4.100539 3.552340 0.000000 10 H 4.119733 5.025288 4.229196 1.074192 0.000000 11 H 2.889451 4.103820 3.982019 1.070608 1.815124 12 C 3.594703 3.470308 2.800511 1.325289 2.102553 13 C 3.103006 2.276053 2.262955 2.445285 3.430240 14 H 4.457535 4.033616 2.962635 2.079215 2.428090 15 H 4.033528 2.575922 2.531208 3.349173 4.248599 16 H 2.962449 2.531158 3.109003 2.703505 3.770205 11 12 13 14 15 11 H 0.000000 12 C 2.098523 0.000000 13 C 2.708599 1.481341 0.000000 14 H 3.044537 1.075691 2.191232 0.000000 15 H 3.723770 2.153573 1.081966 2.448962 0.000000 16 H 2.553215 2.145803 1.081998 3.055563 1.766533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685996 3.9793995 2.4424591 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4867928367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.652509327 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.24D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-14 2.58D-08. Inverted reduced A of dimension 317 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 -0.030183276 -0.000338829 -0.006261906 2 1 -0.003346249 0.000052603 -0.000800531 3 1 -0.000248879 -0.000092516 0.000519466 4 6 0.000578888 -0.001145234 0.001777462 5 6 0.023436576 0.001400783 0.004850508 6 1 -0.000688691 0.000302231 -0.000185422 7 1 0.001017341 -0.000129338 -0.000056067 8 1 0.000754640 -0.000051168 0.000416495 9 6 0.030185214 -0.000331016 0.006265195 10 1 0.003346064 0.000053138 0.000801300 11 1 0.000249663 -0.000091582 -0.000519076 12 6 -0.000584325 -0.001144954 -0.001785368 13 6 -0.023432923 0.001394838 -0.004846447 14 1 0.000686644 0.000302518 0.000184188 15 1 -0.001017453 -0.000129393 0.000056382 16 1 -0.000753236 -0.000052082 -0.000416179 ------------------------------------------------------------------- Cartesian Forces: Max 0.030185214 RMS 0.008022064 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 2.19925 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165252 -1.196843 -0.290295 2 1 0 -1.421807 -2.129878 0.176186 3 1 0 -0.776133 -1.267044 -1.285119 4 6 0 -1.410745 -0.031388 0.284934 5 6 0 -0.802353 1.227807 -0.226068 6 1 0 -1.835385 -0.003186 1.272884 7 1 0 -1.264732 2.115446 0.186357 8 1 0 -0.829461 1.285705 -1.306692 9 6 0 1.165430 -1.196659 0.290308 10 1 0 1.422214 -2.129635 -0.176166 11 1 0 0.776230 -1.266959 1.285090 12 6 0 1.410790 -0.031152 -0.284880 13 6 0 0.802127 1.227967 0.226008 14 1 0 1.835569 -0.002889 -1.272768 15 1 0 1.264356 2.115655 -0.186482 16 1 0 0.829197 1.285971 1.306628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074234 0.000000 3 H 1.070521 1.815706 0.000000 4 C 1.322665 2.101335 2.096341 0.000000 5 C 2.452498 3.437961 2.710454 1.488904 0.000000 6 H 2.077842 2.428294 3.043474 1.075714 2.197579 7 H 3.347888 4.248241 3.720916 2.154050 1.082494 8 H 2.703491 3.770412 2.553397 2.146136 1.082514 9 C 2.401912 2.752765 2.501317 2.827466 3.164940 10 H 2.752837 2.865765 2.608940 3.555406 4.027854 11 H 2.501221 2.608766 3.002632 2.703665 3.316531 12 C 2.827518 3.555395 2.703801 2.878497 2.546848 13 C 3.164941 4.027839 3.316548 2.546811 1.666952 14 H 3.375753 4.151391 2.901590 3.600806 3.093352 15 H 4.109308 5.037018 4.100396 3.462397 2.249695 16 H 3.562634 4.244166 3.976446 2.792246 2.239307 6 7 8 9 10 6 H 0.000000 7 H 2.448425 0.000000 8 H 3.054069 1.762705 0.000000 9 C 3.375607 4.109323 3.562602 0.000000 10 H 4.151323 5.037045 4.244135 1.074235 0.000000 11 H 2.901345 4.100415 3.976390 1.070519 1.815702 12 C 3.600702 3.462422 2.792300 1.322667 2.101329 13 C 3.093243 2.249688 2.239327 2.452536 3.437986 14 H 4.467242 4.028431 2.960407 2.077831 2.428261 15 H 4.028353 2.556423 2.515504 3.347915 4.248236 16 H 2.960247 2.515468 3.095254 2.703592 3.770506 11 12 13 14 15 11 H 0.000000 12 C 2.096352 0.000000 13 C 2.710531 1.488911 0.000000 14 H 3.043471 1.075714 2.197576 0.000000 15 H 3.721003 2.154043 1.082494 2.448373 0.000000 16 H 2.553571 2.146150 1.082514 3.054052 1.762701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669156 3.9525738 2.4317256 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3454007851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657490144 A.U. after 11 cycles Convg = 0.1696D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.46D-06. 26 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= 2.26D-14 2.71D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.29 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 -0.027701213 -0.000183043 -0.005592109 2 1 -0.003577140 0.000177852 -0.000854311 3 1 -0.000556095 -0.000207625 0.000396292 4 6 0.000256793 -0.000341685 0.001515821 5 6 0.017617561 0.000376694 0.003600064 6 1 -0.000682680 0.000392817 -0.000205183 7 1 0.000877918 -0.000098671 -0.000059075 8 1 0.000711526 -0.000118228 0.000315020 9 6 0.027702792 -0.000175829 0.005594791 10 1 0.003576896 0.000178447 0.000854978 11 1 0.000556786 -0.000206773 -0.000395913 12 6 -0.000261545 -0.000341446 -0.001522582 13 6 -0.017614214 0.000372210 -0.003596594 14 1 0.000680976 0.000393045 0.000204134 15 1 -0.000877899 -0.000098728 0.000059420 16 1 -0.000710462 -0.000119039 -0.000314754 ------------------------------------------------------------------- Cartesian Forces: Max 0.027702792 RMS 0.006894291 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 2.51323 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191771 -1.196890 -0.295421 2 1 0 -1.464699 -2.127625 0.166489 3 1 0 -0.783510 -1.269897 -1.282334 4 6 0 -1.410778 -0.031457 0.286274 5 6 0 -0.787447 1.227785 -0.223107 6 1 0 -1.843489 0.001697 1.270590 7 1 0 -1.255737 2.114574 0.185515 8 1 0 -0.821959 1.283912 -1.303979 9 6 0 1.191950 -1.196699 0.295436 10 1 0 1.465103 -2.127375 -0.166461 11 1 0 0.783615 -1.269802 1.282309 12 6 0 1.410818 -0.031220 -0.286226 13 6 0 0.787224 1.227941 0.223051 14 1 0 1.843655 0.001996 -1.270485 15 1 0 1.255361 2.114782 -0.185635 16 1 0 0.821706 1.284169 1.303918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074299 0.000000 3 H 1.070516 1.816261 0.000000 4 C 1.320821 2.100280 2.094691 0.000000 5 C 2.459219 3.445175 2.713004 1.494557 0.000000 6 H 2.076955 2.428278 3.042684 1.075740 2.202192 7 H 3.346817 4.247385 3.719169 2.153982 1.082896 8 H 2.703392 3.770142 2.554190 2.146114 1.082877 9 C 2.455858 2.817985 2.529261 2.851678 3.172542 10 H 2.818052 2.948661 2.652679 3.587274 4.041570 11 H 2.529169 2.652514 3.005540 2.709418 3.312469 12 C 2.851726 3.587264 2.709543 2.879090 2.534058 13 C 3.172545 4.041557 3.312489 2.534027 1.636657 14 H 3.406154 4.188722 2.918878 3.607763 3.085815 15 H 4.119184 5.051805 4.100706 3.455045 2.227383 16 H 3.573182 4.261659 3.973496 2.783964 2.219089 6 7 8 9 10 6 H 0.000000 7 H 2.446853 0.000000 8 H 3.052213 1.759760 0.000000 9 C 3.406020 4.119197 3.573148 0.000000 10 H 4.188657 5.051831 4.261629 1.074300 0.000000 11 H 2.918651 4.100721 3.973437 1.070514 1.816258 12 C 3.607669 3.455067 2.784005 1.320823 2.100275 13 C 3.085720 2.227379 2.219103 2.459252 3.445198 14 H 4.477957 4.023575 2.958027 2.076945 2.428249 15 H 4.023506 2.538379 2.501259 3.346842 4.247382 16 H 2.957889 2.501233 3.082654 2.703483 3.770227 11 12 13 14 15 11 H 0.000000 12 C 2.094700 0.000000 13 C 2.713072 1.494564 0.000000 14 H 3.042682 1.075740 2.202189 0.000000 15 H 3.719249 2.153975 1.082896 2.446804 0.000000 16 H 2.554346 2.146127 1.082878 3.052196 1.759757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674710 3.9156174 2.4180022 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1276504751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.661827025 A.U. after 11 cycles Convg = 0.1846D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.60D-08. Inverted reduced A of dimension 317 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 -0.025002193 0.000071079 -0.004770314 2 1 -0.003567347 0.000319132 -0.000842024 3 1 -0.000792022 -0.000287608 0.000282407 4 6 -0.000365529 0.000127565 0.001179174 5 6 0.011913040 -0.000407778 0.002241378 6 1 -0.000647227 0.000436443 -0.000207851 7 1 0.000645176 -0.000082591 -0.000092073 8 1 0.000568133 -0.000178460 0.000196286 9 6 0.025003425 0.000077658 0.004772468 10 1 0.003567044 0.000319733 0.000842567 11 1 0.000792630 -0.000286831 -0.000282039 12 6 0.000361597 0.000127815 -0.001184801 13 6 -0.011910106 -0.000410970 -0.002238504 14 1 0.000645817 0.000436603 0.000206953 15 1 -0.000645087 -0.000082626 0.000092435 16 1 -0.000567351 -0.000179165 -0.000196062 ------------------------------------------------------------------- Cartesian Forces: Max 0.025003425 RMS 0.005817826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 2.82710 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219297 -1.196648 -0.300439 2 1 0 -1.512957 -2.123775 0.156112 3 1 0 -0.794859 -1.273963 -1.280241 4 6 0 -1.411667 -0.031090 0.287438 5 6 0 -0.776307 1.227010 -0.221189 6 1 0 -1.852283 0.007634 1.268064 7 1 0 -1.248622 2.113630 0.183934 8 1 0 -0.815449 1.281080 -1.302250 9 6 0 1.219477 -1.196450 0.300457 10 1 0 1.513356 -2.123517 -0.156077 11 1 0 0.794971 -1.273858 1.280220 12 6 0 1.411703 -0.030853 -0.287396 13 6 0 0.776087 1.227163 0.221135 14 1 0 1.852430 0.007935 -1.267970 15 1 0 1.248248 2.113837 -0.184050 16 1 0 0.815205 1.281328 1.302192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074355 0.000000 3 H 1.070578 1.816853 0.000000 4 C 1.319520 2.099247 2.093515 0.000000 5 C 2.465084 3.451488 2.716027 1.498398 0.000000 6 H 2.076336 2.427856 3.042121 1.075765 2.205102 7 H 3.345657 4.245733 3.718266 2.153397 1.083191 8 H 2.702934 3.769134 2.555221 2.145780 1.083120 9 C 2.511711 2.889111 2.561672 2.877699 3.182519 10 H 2.889173 3.042373 2.704319 3.623633 4.058673 11 H 2.561586 2.704165 3.013888 2.720173 3.313229 12 C 2.877743 3.623625 2.720290 2.881293 2.524676 13 C 3.182523 4.058662 3.313251 2.524651 1.614180 14 H 3.438407 4.230606 2.941352 3.615957 3.080934 15 H 4.130573 5.069252 4.105254 3.449371 2.210580 16 H 3.584409 4.281187 3.973762 2.776891 2.203758 6 7 8 9 10 6 H 0.000000 7 H 2.444374 0.000000 8 H 3.050115 1.757704 0.000000 9 C 3.438283 4.130583 3.584375 0.000000 10 H 4.230544 5.069274 4.281159 1.074356 0.000000 11 H 2.941143 4.105264 3.973702 1.070576 1.816850 12 C 3.615873 3.449390 2.776922 1.319522 2.099243 13 C 3.080850 2.210578 2.203768 2.465114 3.451508 14 H 4.489584 4.019764 2.956290 2.076327 2.427831 15 H 4.019704 2.523840 2.490522 3.345680 4.245731 16 H 2.956172 2.490504 3.072808 2.703016 3.769208 11 12 13 14 15 11 H 0.000000 12 C 2.093524 0.000000 13 C 2.716086 1.498404 0.000000 14 H 3.042119 1.075765 2.205099 0.000000 15 H 3.718337 2.153392 1.083191 2.444329 0.000000 16 H 2.555361 2.145791 1.083120 3.050098 1.757701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705702 3.8678014 2.4009983 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8138889811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665574021 A.U. after 11 cycles Convg = 0.1819D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 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= 1.94D-14 2.35D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.51 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 -0.022311860 0.000308016 -0.003909237 2 1 -0.003347969 0.000440459 -0.000774092 3 1 -0.000947729 -0.000323985 0.000185084 4 6 -0.001185340 0.000348953 0.000831268 5 6 0.007317402 -0.000914110 0.001080129 6 1 -0.000595491 0.000437807 -0.000192343 7 1 0.000408109 -0.000074808 -0.000138400 8 1 0.000403455 -0.000224722 0.000091795 9 6 0.022312782 0.000313934 0.003910949 10 1 0.003347619 0.000441011 0.000774502 11 1 0.000948260 -0.000323275 -0.000184732 12 6 0.001182246 0.000349265 -0.000835836 13 6 -0.007314933 -0.000916313 -0.001077819 14 1 0.000594335 0.000437906 0.000191578 15 1 -0.000407992 -0.000074814 0.000138762 16 1 -0.000402894 -0.000225325 -0.000091608 ------------------------------------------------------------------- Cartesian Forces: Max 0.022312782 RMS 0.004937129 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 = 0.31386 NET REACTION COORDINATE UP TO THIS POINT = 3.14096 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247428 -1.196082 -0.305160 2 1 0 -1.564108 -2.118374 0.145811 3 1 0 -0.809888 -1.278884 -1.278860 4 6 0 -1.413798 -0.030430 0.288352 5 6 0 -0.768659 1.225596 -0.220315 6 1 0 -1.861535 0.014259 1.265518 7 1 0 -1.243698 2.112593 0.181372 8 1 0 -0.810267 1.277219 -1.301566 9 6 0 1.247609 -1.195877 0.305179 10 1 0 1.564502 -2.118107 -0.145770 11 1 0 0.810008 -1.278769 1.278843 12 6 0 1.413830 -0.030193 -0.288315 13 6 0 0.768442 1.225746 0.220264 14 1 0 1.861665 0.014561 -1.265434 15 1 0 1.243326 2.112800 -0.181481 16 1 0 0.810031 1.277458 1.301512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074376 0.000000 3 H 1.070697 1.817493 0.000000 4 C 1.318590 2.098195 2.092725 0.000000 5 C 2.470009 3.456722 2.719308 1.500849 0.000000 6 H 2.075833 2.427001 3.041717 1.075788 2.206676 7 H 3.344258 4.243231 3.717874 2.152424 1.083411 8 H 2.702065 3.767390 2.556204 2.145235 1.083282 9 C 2.568604 2.963470 2.597954 2.905449 3.194528 10 H 2.963526 3.142168 2.761506 3.662939 4.077934 11 H 2.597874 2.761364 3.027526 2.735825 3.318359 12 C 2.905491 3.662934 2.735933 2.885832 2.518906 13 C 3.194535 4.077925 3.318384 2.518886 1.598996 14 H 3.471923 4.275155 2.968228 3.625594 3.078552 15 H 4.143411 5.088383 4.113812 3.445938 2.199255 16 H 3.596239 4.301611 3.977103 2.771729 2.193379 6 7 8 9 10 6 H 0.000000 7 H 2.441332 0.000000 8 H 3.047976 1.756365 0.000000 9 C 3.471809 4.143418 3.596205 0.000000 10 H 4.275096 5.088402 4.301584 1.074376 0.000000 11 H 2.968037 4.113817 3.977044 1.070695 1.817490 12 C 3.625519 3.445954 2.771752 1.318591 2.098191 13 C 3.078479 2.199254 2.193385 2.470035 3.456739 14 H 4.501993 4.017246 2.955475 2.075825 2.426979 15 H 4.017194 2.513355 2.483955 3.344279 4.243230 16 H 2.955373 2.483942 3.066168 2.702136 3.767454 11 12 13 14 15 11 H 0.000000 12 C 2.092732 0.000000 13 C 2.719359 1.500854 0.000000 14 H 3.041715 1.075788 2.206673 0.000000 15 H 3.717937 2.152419 1.083411 2.441291 0.000000 16 H 2.556328 2.145245 1.083282 3.047959 1.756363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761770 3.8106374 2.3810569 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4065614259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.668830708 A.U. after 10 cycles Convg = 0.9565D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 25 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= 1.75D-14 2.15D-08. Inverted reduced A of dimension 316 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 -0.019779494 0.000477772 -0.003106764 2 1 -0.002997843 0.000510858 -0.000669109 3 1 -0.001027090 -0.000321720 0.000109761 4 6 -0.002000967 0.000435697 0.000524442 5 6 0.004267600 -0.001196180 0.000274515 6 1 -0.000539355 0.000413057 -0.000164744 7 1 0.000235448 -0.000068408 -0.000181221 8 1 0.000277352 -0.000253466 0.000019277 9 6 0.019780161 0.000483022 0.003108116 10 1 0.002997472 0.000511325 0.000669397 11 1 0.001027551 -0.000321075 -0.000109434 12 6 0.001998618 0.000436097 -0.000528084 13 6 -0.004265583 -0.001197719 -0.000272693 14 1 0.000538414 0.000413112 0.000164098 15 1 -0.000235330 -0.000068395 0.000181565 16 1 -0.000276954 -0.000253978 -0.000019123 ------------------------------------------------------------------- Cartesian Forces: Max 0.019780161 RMS 0.004266607 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 3.45494 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275797 -1.195218 -0.309450 2 1 0 -1.615833 -2.111735 0.136206 3 1 0 -0.828024 -1.284232 -1.278118 4 6 0 -1.417340 -0.029567 0.288990 5 6 0 -0.763557 1.223658 -0.220299 6 1 0 -1.871055 0.021291 1.263123 7 1 0 -1.240447 2.111513 0.177766 8 1 0 -0.806090 1.272434 -1.301763 9 6 0 1.275979 -1.195005 0.309472 10 1 0 1.616220 -2.111458 -0.136160 11 1 0 0.828153 -1.284105 1.278105 12 6 0 1.417370 -0.029329 -0.288959 13 6 0 0.763343 1.223807 0.220250 14 1 0 1.871169 0.021594 -1.263049 15 1 0 1.240076 2.111720 -0.177870 16 1 0 0.805860 1.272665 1.301712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074354 0.000000 3 H 1.070860 1.818163 0.000000 4 C 1.317918 2.097180 2.092201 0.000000 5 C 2.474127 3.460970 2.722618 1.502458 0.000000 6 H 2.075382 2.425877 3.041415 1.075815 2.207437 7 H 3.342618 4.240101 3.717630 2.151251 1.083589 8 H 2.700855 3.765108 2.556869 2.144604 1.083399 9 C 2.625763 3.038584 2.637278 2.934730 3.207850 10 H 3.038633 3.243509 2.821826 3.703716 4.097978 11 H 2.637203 2.821697 3.045850 2.755804 3.326806 12 C 2.934769 3.703714 2.755905 2.893027 2.516175 13 C 3.207859 4.097973 3.326833 2.516158 1.589185 14 H 3.506192 4.320670 2.998509 3.636721 3.077998 15 H 4.157256 5.108075 4.125540 3.444551 2.192032 16 H 3.608266 4.321708 3.982816 2.768399 2.186776 6 7 8 9 10 6 H 0.000000 7 H 2.438174 0.000000 8 H 3.046005 1.755484 0.000000 9 C 3.506088 4.157260 3.608233 0.000000 10 H 4.320613 5.108089 4.321683 1.074354 0.000000 11 H 2.998334 4.125539 3.982759 1.070859 1.818161 12 C 3.636655 3.444564 2.768417 1.317920 2.097177 13 C 3.077935 2.192031 2.186781 2.474148 3.460985 14 H 4.515062 4.015702 2.955303 2.075376 2.425859 15 H 4.015656 2.505887 2.480793 3.342637 4.240101 16 H 2.955216 2.480784 3.062101 2.700916 3.765162 11 12 13 14 15 11 H 0.000000 12 C 2.092207 0.000000 13 C 2.722661 1.502463 0.000000 14 H 3.041414 1.075815 2.207435 0.000000 15 H 3.717684 2.151247 1.083589 2.438138 0.000000 16 H 2.556976 2.144613 1.083399 3.045990 1.755483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5840751 3.7469737 2.3589515 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9277916044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.671685343 A.U. after 10 cycles Convg = 0.8832D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.98D-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 -0.017469766 0.000587091 -0.002415988 2 1 -0.002604711 0.000526700 -0.000549438 3 1 -0.001045344 -0.000295383 0.000057571 4 6 -0.002633060 0.000473794 0.000283480 5 6 0.002528115 -0.001345941 -0.000213466 6 1 -0.000484078 0.000379720 -0.000134242 7 1 0.000140417 -0.000060745 -0.000213059 8 1 0.000205261 -0.000267499 -0.000023590 9 6 0.017470236 0.000591686 0.002417051 10 1 0.002604347 0.000527075 0.000549626 11 1 0.001045741 -0.000294802 -0.000057274 12 6 0.002631300 0.000474272 -0.000286350 13 6 -0.002526487 -0.001347061 0.000214893 14 1 0.000483316 0.000379747 0.000133704 15 1 -0.000140310 -0.000060725 0.000213370 16 1 -0.000204976 -0.000267930 0.000023713 ------------------------------------------------------------------- Cartesian Forces: Max 0.017470236 RMS 0.003741626 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 3.76905 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304201 -1.194092 -0.313256 2 1 0 -1.666691 -2.104216 0.127657 3 1 0 -0.848671 -1.289683 -1.277889 4 6 0 -1.422231 -0.028525 0.289368 5 6 0 -0.760008 1.221258 -0.220939 6 1 0 -1.880700 0.028627 1.260961 7 1 0 -1.238083 2.110448 0.173126 8 1 0 -0.802339 1.266811 -1.302645 9 6 0 1.304384 -1.193872 0.313279 10 1 0 1.667072 -2.103931 -0.127606 11 1 0 0.848808 -1.289545 1.277881 12 6 0 1.422258 -0.028286 -0.289341 13 6 0 0.759797 1.221405 0.220893 14 1 0 1.880800 0.028931 -1.260896 15 1 0 1.237715 2.110657 -0.173224 16 1 0 0.802114 1.267034 1.302596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074304 0.000000 3 H 1.071057 1.818840 0.000000 4 C 1.317434 2.096284 2.091838 0.000000 5 C 2.477617 3.464444 2.725772 1.503632 0.000000 6 H 2.074982 2.424706 3.041181 1.075849 2.207792 7 H 3.340797 4.236646 3.717254 2.150030 1.083744 8 H 2.699407 3.762538 2.557034 2.143984 1.083492 9 C 2.682772 3.112952 2.678926 2.965306 3.221794 10 H 3.112995 3.343521 2.883594 3.744993 4.117804 11 H 2.678858 2.883477 3.068126 2.779379 3.337497 12 C 2.965343 3.744994 2.779473 2.902762 2.515617 13 C 3.221805 4.117802 3.337526 2.515603 1.582726 14 H 3.540909 4.366129 3.031344 3.649196 3.078477 15 H 4.171608 5.127500 4.139517 3.444619 2.187283 16 H 3.620039 4.340600 3.990087 2.766372 2.182540 6 7 8 9 10 6 H 0.000000 7 H 2.435225 0.000000 8 H 3.044345 1.754849 0.000000 9 C 3.540814 4.171608 3.620007 0.000000 10 H 4.366074 5.127510 4.340577 1.074304 0.000000 11 H 3.031184 4.139512 3.990032 1.071056 1.818838 12 C 3.649138 3.444630 2.766386 1.317435 2.096281 13 C 3.078422 2.187282 2.182543 2.477635 3.464456 14 H 4.528646 4.014544 2.955220 2.074977 2.424690 15 H 4.014504 2.499907 2.479816 3.340814 4.236647 16 H 2.955144 2.479810 3.059664 2.699459 3.762583 11 12 13 14 15 11 H 0.000000 12 C 2.091843 0.000000 13 C 2.725806 1.503636 0.000000 14 H 3.041180 1.075849 2.207790 0.000000 15 H 3.717301 2.150027 1.083744 2.435194 0.000000 16 H 2.557125 2.143991 1.083492 3.044331 1.754847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5940937 3.6795542 2.3354929 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4048879080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674199061 A.U. after 10 cycles Convg = 0.8196D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 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= 1.45D-14 1.83D-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 -0.015391196 0.000657174 -0.001845647 2 1 -0.002227581 0.000506206 -0.000433334 3 1 -0.001021874 -0.000259489 0.000024554 4 6 -0.003006681 0.000500339 0.000107769 5 6 0.001613100 -0.001427931 -0.000503129 6 1 -0.000429339 0.000347635 -0.000106822 7 1 0.000098914 -0.000053016 -0.000235465 8 1 0.000173269 -0.000272983 -0.000047874 9 6 0.015391522 0.000661144 0.001846474 10 1 0.002227249 0.000506497 0.000433448 11 1 0.001022213 -0.000258974 -0.000024293 12 6 0.003005352 0.000500863 -0.000110012 13 6 -0.001611784 -0.001428774 0.000504247 14 1 0.000428721 0.000347647 0.000106381 15 1 -0.000098823 -0.000052998 0.000235732 16 1 -0.000173061 -0.000273339 0.000047970 ------------------------------------------------------------------- Cartesian Forces: Max 0.015391522 RMS 0.003303647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 4.08325 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332546 -1.192726 -0.316568 2 1 0 -1.716038 -2.096084 0.120324 3 1 0 -0.871349 -1.295061 -1.278053 4 6 0 -1.428262 -0.027298 0.289516 5 6 0 -0.757310 1.218415 -0.222125 6 1 0 -1.890311 0.036275 1.259057 7 1 0 -1.236023 2.109429 0.167419 8 1 0 -0.798511 1.260359 -1.304100 9 6 0 1.332729 -1.192499 0.316593 10 1 0 1.716411 -2.095790 -0.120270 11 1 0 0.871493 -1.294912 1.278049 12 6 0 1.428287 -0.027058 -0.289493 13 6 0 0.757101 1.218560 0.222080 14 1 0 1.890397 0.036580 -1.259001 15 1 0 1.235657 2.109638 -0.167511 16 1 0 0.798291 1.260575 1.304053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.071274 1.819504 0.000000 4 C 1.317088 2.095547 2.091566 0.000000 5 C 2.480608 3.467323 2.728653 1.504577 0.000000 6 H 2.074642 2.423642 3.040998 1.075891 2.207950 7 H 3.338830 4.233080 3.716574 2.148828 1.083889 8 H 2.697784 3.759860 2.556591 2.143422 1.083571 9 C 2.739450 3.185901 2.722384 2.996915 3.235890 10 H 3.185937 3.440870 2.945866 3.786232 4.136862 11 H 2.722321 2.945763 3.093728 2.805872 3.349677 12 C 2.996950 3.786237 2.805959 2.914639 2.516461 13 C 3.235903 4.136863 3.349707 2.516450 1.578214 14 H 3.575854 4.411027 3.066084 3.662715 3.079318 15 H 4.186106 5.146207 4.155087 3.445552 2.183845 16 H 3.631193 4.357777 3.998280 2.765039 2.179654 6 7 8 9 10 6 H 0.000000 7 H 2.432639 0.000000 8 H 3.043054 1.754338 0.000000 9 C 3.575767 4.186104 3.631163 0.000000 10 H 4.410974 5.146212 4.357755 1.074242 0.000000 11 H 3.065939 4.155077 3.998227 1.071273 1.819502 12 C 3.662664 3.445561 2.765050 1.317089 2.095545 13 C 3.079271 2.183845 2.179656 2.480622 3.467333 14 H 4.542507 4.013213 2.954640 2.074638 2.423630 15 H 4.013179 2.494270 2.480111 3.338844 4.233082 16 H 2.954575 2.480106 3.058143 2.697827 3.759897 11 12 13 14 15 11 H 0.000000 12 C 2.091570 0.000000 13 C 2.728681 1.504580 0.000000 14 H 3.040997 1.075891 2.207949 0.000000 15 H 3.716614 2.148826 1.083889 2.432612 0.000000 16 H 2.556668 2.143427 1.083572 3.043042 1.754337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6061507 3.6104278 2.3113372 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8607018432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676415398 A.U. after 10 cycles Convg = 0.7656D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.78D-08. Inverted reduced A of dimension 316 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 -0.013532083 0.000701001 -0.001383632 2 1 -0.001892197 0.000468951 -0.000330387 3 1 -0.000973832 -0.000223122 0.000004812 4 6 -0.003136115 0.000521163 -0.000015131 5 6 0.001134311 -0.001467119 -0.000692216 6 1 -0.000373442 0.000319082 -0.000083938 7 1 0.000083210 -0.000046877 -0.000252781 8 1 0.000163211 -0.000274917 -0.000062548 9 6 0.013532308 0.000704391 0.001384266 10 1 0.001891911 0.000469177 0.000330449 11 1 0.000974119 -0.000222676 -0.000004587 12 6 0.003135085 0.000521694 0.000013395 13 6 -0.001133240 -0.001467762 0.000693092 14 1 0.000372943 0.000319085 0.000083582 15 1 -0.000083136 -0.000046865 0.000253002 16 1 -0.000163052 -0.000275206 0.000062622 ------------------------------------------------------------------- Cartesian Forces: Max 0.013532308 RMS 0.002921806 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.39748 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360785 -1.191133 -0.319398 2 1 0 -1.763681 -2.087495 0.114270 3 1 0 -0.895726 -1.300298 -1.278523 4 6 0 -1.435167 -0.025874 0.289464 5 6 0 -0.755053 1.215140 -0.223832 6 1 0 -1.899674 0.044270 1.257428 7 1 0 -1.233977 2.108453 0.160539 8 1 0 -0.794259 1.253018 -1.306103 9 6 0 1.360969 -1.190899 0.319424 10 1 0 1.764047 -2.087193 -0.114214 11 1 0 0.895877 -1.300139 1.278524 12 6 0 1.435189 -0.025632 -0.289445 13 6 0 0.754846 1.215284 0.223789 14 1 0 1.899748 0.044575 -1.257379 15 1 0 1.233612 2.108662 -0.160626 16 1 0 0.794042 1.253226 1.306059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074178 0.000000 3 H 1.071503 1.820137 0.000000 4 C 1.316843 2.094969 2.091348 0.000000 5 C 2.483182 3.469732 2.731225 1.505371 0.000000 6 H 2.074368 2.422751 3.040859 1.075937 2.207990 7 H 3.336718 4.229504 3.715494 2.147661 1.084028 8 H 2.695999 3.757162 2.555480 2.142933 1.083644 9 C 2.795717 3.257209 2.767322 3.029283 3.249877 10 H 3.257238 3.535120 3.008191 3.827135 4.154912 11 H 2.767266 3.008100 3.122232 2.834741 3.362926 12 C 3.029317 3.827144 2.834822 2.928153 2.518131 13 C 3.249891 4.154915 3.362957 2.518123 1.574853 14 H 3.610797 4.455093 3.102226 3.676866 3.080002 15 H 4.200566 5.164017 4.171904 3.446912 2.181093 16 H 3.641467 4.372954 4.006977 2.763862 2.177547 6 7 8 9 10 6 H 0.000000 7 H 2.430466 0.000000 8 H 3.042155 1.753899 0.000000 9 C 3.610718 4.200561 3.641439 0.000000 10 H 4.455041 5.164018 4.372933 1.074178 0.000000 11 H 3.102094 4.171890 4.006928 1.071502 1.820136 12 C 3.676821 3.446919 2.763871 1.316843 2.094967 13 C 3.079961 2.181093 2.177549 2.483193 3.469739 14 H 4.556299 4.011273 2.953029 2.074364 2.422742 15 H 4.011243 2.488402 2.481231 3.336731 4.229506 16 H 2.952972 2.481228 3.057138 2.696035 3.757192 11 12 13 14 15 11 H 0.000000 12 C 2.091352 0.000000 13 C 2.731247 1.505373 0.000000 14 H 3.040858 1.075937 2.207990 0.000000 15 H 3.715527 2.147659 1.084028 2.430444 0.000000 16 H 2.555543 2.142937 1.083644 3.042143 1.753897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201770 3.5409915 2.2869618 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3113127658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678369236 A.U. after 10 cycles Convg = 0.7208D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+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 6.92D-06. 25 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= 1.23D-14 1.79D-08. Inverted reduced A of dimension 316 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 -0.011876623 0.000724136 -0.001013201 2 1 -0.001603615 0.000426796 -0.000243174 3 1 -0.000913786 -0.000190206 -0.000006713 4 6 -0.003076017 0.000532344 -0.000099821 5 6 0.000870767 -0.001469400 -0.000832828 6 1 -0.000315780 0.000293093 -0.000064866 7 1 0.000076470 -0.000042869 -0.000267834 8 1 0.000163092 -0.000275498 -0.000072097 9 6 0.011876784 0.000727000 0.001013681 10 1 0.001603379 0.000426975 0.000243200 11 1 0.000914028 -0.000189827 0.000006901 12 6 0.003075196 0.000532850 0.000098493 13 6 -0.000869894 -0.001469892 0.000833513 14 1 0.000315376 0.000293090 0.000064583 15 1 -0.000076412 -0.000042864 0.000268010 16 1 -0.000162966 -0.000275728 0.000072153 ------------------------------------------------------------------- Cartesian Forces: Max 0.011876784 RMS 0.002582270 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.71172 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388894 -1.189325 -0.321765 2 1 0 -1.809626 -2.078535 0.109525 3 1 0 -0.921606 -1.305384 -1.279256 4 6 0 -1.442675 -0.024249 0.289235 5 6 0 -0.753008 1.211455 -0.226087 6 1 0 -1.908523 0.052627 1.256098 7 1 0 -1.231854 2.107509 0.152332 8 1 0 -0.789346 1.244696 -1.308679 9 6 0 1.389078 -1.189085 0.321792 10 1 0 1.809985 -2.078227 -0.109468 11 1 0 0.921764 -1.305215 1.279261 12 6 0 1.442696 -0.024006 -0.289219 13 6 0 0.752803 1.211598 0.226046 14 1 0 1.908585 0.052931 -1.256057 15 1 0 1.231491 2.107719 -0.152414 16 1 0 0.789133 1.244899 1.308636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074114 0.000000 3 H 1.071736 1.820730 0.000000 4 C 1.316668 2.094526 2.091169 0.000000 5 C 2.485408 3.471760 2.733509 1.506042 0.000000 6 H 2.074153 2.422037 3.040760 1.075987 2.207934 7 H 3.334448 4.225946 3.713966 2.146528 1.084162 8 H 2.694053 3.754483 2.553678 2.142519 1.083711 9 C 2.851542 3.326843 2.813563 3.062145 3.263633 10 H 3.326867 3.626230 3.070387 3.867504 4.171876 11 H 2.813513 3.070309 3.153415 2.865589 3.377065 12 C 3.062177 3.867516 2.865663 2.942784 2.520212 13 C 3.263648 4.171882 3.377096 2.520206 1.572225 14 H 3.645473 4.498117 3.139354 3.691183 3.080113 15 H 4.214926 5.180900 4.189853 3.448407 2.178751 16 H 3.650678 4.385958 4.015938 2.762405 2.175935 6 7 8 9 10 6 H 0.000000 7 H 2.428729 0.000000 8 H 3.041655 1.753514 0.000000 9 C 3.645401 4.214918 3.650652 0.000000 10 H 4.498067 5.180899 4.385938 1.074114 0.000000 11 H 3.139234 4.189836 4.015891 1.071735 1.820728 12 C 3.691144 3.448412 2.762412 1.316669 2.094525 13 C 3.080078 2.178751 2.175936 2.485416 3.471765 14 H 4.569599 4.008392 2.949900 2.074150 2.422030 15 H 4.008366 2.482124 2.483050 3.334460 4.225949 16 H 2.949850 2.483047 3.056457 2.694081 3.754507 11 12 13 14 15 11 H 0.000000 12 C 2.091171 0.000000 13 C 2.733525 1.506044 0.000000 14 H 3.040760 1.075987 2.207933 0.000000 15 H 3.713993 2.146526 1.084162 2.428711 0.000000 16 H 2.553730 2.142523 1.083711 3.041646 1.753513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6360640 3.4721901 2.2627037 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7672424835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680090596 A.U. after 10 cycles Convg = 0.6682D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.56D-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= 1.16D-14 1.79D-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 -0.010408196 0.000730340 -0.000718795 2 1 -0.001358173 0.000385061 -0.000170827 3 1 -0.000849783 -0.000161607 -0.000013383 4 6 -0.002886839 0.000530666 -0.000158843 5 6 0.000715668 -0.001438413 -0.000945076 6 1 -0.000257195 0.000268351 -0.000048739 7 1 0.000071752 -0.000040872 -0.000281173 8 1 0.000166650 -0.000274904 -0.000077971 9 6 0.010408319 0.000732739 0.000719151 10 1 0.001357986 0.000385206 0.000170831 11 1 0.000849986 -0.000161289 0.000013536 12 6 0.002886169 0.000531123 0.000157841 13 6 -0.000714960 -0.001438789 0.000945609 14 1 0.000256868 0.000268344 0.000048519 15 1 -0.000071707 -0.000040872 0.000281308 16 1 -0.000166547 -0.000275084 0.000078012 ------------------------------------------------------------------- Cartesian Forces: Max 0.010408319 RMS 0.002278559 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 5.02598 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416856 -1.187315 -0.323692 2 1 0 -1.853930 -2.069259 0.106108 3 1 0 -0.948888 -1.310331 -1.280242 4 6 0 -1.450538 -0.022430 0.288843 5 6 0 -0.751039 1.207393 -0.228935 6 1 0 -1.916563 0.061330 1.255107 7 1 0 -1.229659 2.106584 0.142639 8 1 0 -0.783607 1.235311 -1.311860 9 6 0 1.417040 -1.187068 0.323720 10 1 0 1.854284 -2.068944 -0.106050 11 1 0 0.949052 -1.310152 1.280251 12 6 0 1.450557 -0.022186 -0.288829 13 6 0 0.750836 1.207534 0.228895 14 1 0 1.916615 0.061635 -1.255072 15 1 0 1.229298 2.106794 -0.142718 16 1 0 0.783397 1.235508 1.311819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074052 0.000000 3 H 1.071968 1.821275 0.000000 4 C 1.316544 2.094189 2.091021 0.000000 5 C 2.487351 3.473481 2.735566 1.506604 0.000000 6 H 2.073988 2.421473 3.040698 1.076040 2.207778 7 H 3.332007 4.222406 3.711971 2.145428 1.084292 8 H 2.691950 3.751855 2.551198 2.142185 1.083775 9 C 2.906907 3.394829 2.861031 3.095255 3.277108 10 H 3.394848 3.714278 3.132410 3.907174 4.187743 11 H 2.860986 3.132342 3.187209 2.898129 3.392048 12 C 3.095286 3.907188 2.898198 2.958049 2.522395 13 C 3.277124 4.187751 3.392079 2.522390 1.570108 14 H 3.679589 4.539883 3.177111 3.705194 3.079302 15 H 4.229188 5.196886 4.208942 3.449834 2.176716 16 H 3.658699 4.396671 4.025032 2.760317 2.174674 6 7 8 9 10 6 H 0.000000 7 H 2.427444 0.000000 8 H 3.041569 1.753182 0.000000 9 C 3.679523 4.229179 3.658673 0.000000 10 H 4.539835 5.196882 4.396652 1.074052 0.000000 11 H 3.177003 4.208923 4.024989 1.071968 1.821274 12 C 3.705160 3.449838 2.760322 1.316545 2.094188 13 C 3.079271 2.176716 2.174675 2.487357 3.473485 14 H 4.581949 4.004305 2.944816 2.073986 2.421467 15 H 4.004282 2.475459 2.485591 3.332017 4.222409 16 H 2.944774 2.485588 3.056009 2.691973 3.751873 11 12 13 14 15 11 H 0.000000 12 C 2.091023 0.000000 13 C 2.735578 1.506605 0.000000 14 H 3.040697 1.076040 2.207778 0.000000 15 H 3.711994 2.145427 1.084292 2.427429 0.000000 16 H 2.551240 2.142188 1.083775 3.041560 1.753181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536657 3.4046806 2.2388056 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2354079354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681606125 A.U. after 10 cycles Convg = 0.6464D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.25D-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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.75D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.77D-08. Inverted reduced A of dimension 316 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 -0.009109714 0.000723842 -0.000487450 2 1 -0.001150054 0.000345768 -0.000111609 3 1 -0.000786315 -0.000136841 -0.000017015 4 6 -0.002620418 0.000515604 -0.000201179 5 6 0.000619064 -0.001380362 -0.001033402 6 1 -0.000199515 0.000244051 -0.000035246 7 1 0.000067267 -0.000040697 -0.000291969 8 1 0.000170663 -0.000272528 -0.000080250 9 6 0.009109817 0.000725837 0.000487711 10 1 0.001149911 0.000345889 0.000111600 11 1 0.000786484 -0.000136579 0.000017135 12 6 0.002619863 0.000515997 0.000200434 13 6 -0.000618499 -0.001380653 0.001033811 14 1 0.000199253 0.000244040 0.000035078 15 1 -0.000067233 -0.000040702 0.000292070 16 1 -0.000170576 -0.000272669 0.000080281 ------------------------------------------------------------------- Cartesian Forces: Max 0.009109817 RMS 0.002007001 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.34023 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444657 -1.185110 -0.325206 2 1 0 -1.896660 -2.059701 0.104032 3 1 0 -0.977526 -1.315145 -1.281493 4 6 0 -1.458533 -0.020430 0.288292 5 6 0 -0.749057 1.202989 -0.232413 6 1 0 -1.923508 0.070339 1.254491 7 1 0 -1.227424 2.105659 0.131338 8 1 0 -0.776927 1.224806 -1.315670 9 6 0 1.444841 -1.184858 0.325235 10 1 0 1.897008 -2.059380 -0.103973 11 1 0 0.977697 -1.314957 1.281505 12 6 0 1.458550 -0.020184 -0.288280 13 6 0 0.748855 1.203130 0.232374 14 1 0 1.923551 0.070644 -1.254461 15 1 0 1.227063 2.105869 -0.131413 16 1 0 0.776720 1.224998 1.315630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073993 0.000000 3 H 1.072196 1.821771 0.000000 4 C 1.316454 2.093928 2.090904 0.000000 5 C 2.489073 3.474958 2.737474 1.507064 0.000000 6 H 2.073859 2.421022 3.040668 1.076095 2.207512 7 H 3.329382 4.218868 3.709507 2.144365 1.084418 8 H 2.689717 3.749312 2.548089 2.141936 1.083835 9 C 2.961802 3.461201 2.909710 3.128393 3.290285 10 H 3.461216 3.799366 3.194274 3.945991 4.202524 11 H 2.909670 3.194216 3.223640 2.932148 3.407885 12 C 3.128422 3.946007 2.932211 2.973518 2.524441 13 C 3.290301 4.202534 3.407916 2.524438 1.568365 14 H 3.712850 4.580162 3.215181 3.718451 3.077275 15 H 4.243370 5.212011 4.229212 3.451047 2.174959 16 H 3.665443 4.405017 4.034197 2.757330 2.173687 6 7 8 9 10 6 H 0.000000 7 H 2.426630 0.000000 8 H 3.041902 1.752906 0.000000 9 C 3.712791 4.243359 3.665419 0.000000 10 H 4.580117 5.212005 4.404999 1.073993 0.000000 11 H 3.215084 4.229191 4.034157 1.072196 1.821770 12 C 3.718421 3.451050 2.757333 1.316455 2.093927 13 C 3.077250 2.174959 2.173688 2.489077 3.474961 14 H 4.592897 3.998796 2.937417 2.073858 2.421018 15 H 3.998776 2.468511 2.488918 3.329390 4.218872 16 H 2.937381 2.488916 3.055741 2.689735 3.749327 11 12 13 14 15 11 H 0.000000 12 C 2.090905 0.000000 13 C 2.737482 1.507065 0.000000 14 H 3.040667 1.076095 2.207513 0.000000 15 H 3.709525 2.144364 1.084418 2.426618 0.000000 16 H 2.548123 2.141938 1.083835 3.041895 1.752905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6728257 3.3389300 2.2154484 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7205847977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.682939746 A.U. after 10 cycles Convg = 0.6125D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.74D-08. Inverted reduced A of dimension 316 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 -0.007964171 0.000708995 -0.000308855 2 1 -0.000973734 0.000309679 -0.000064047 3 1 -0.000725419 -0.000115033 -0.000018356 4 6 -0.002317108 0.000488267 -0.000232176 5 6 0.000555542 -0.001302816 -0.001096172 6 1 -0.000144974 0.000219854 -0.000024551 7 1 0.000063095 -0.000042217 -0.000298957 8 1 0.000173233 -0.000267695 -0.000078635 9 6 0.007964264 0.000710648 0.000309043 10 1 0.000973627 0.000309783 0.000064032 11 1 0.000725561 -0.000114818 0.000018447 12 6 0.002316645 0.000488592 0.000231630 13 6 -0.000555097 -0.001303048 0.001096482 14 1 0.000144764 0.000219840 0.000024427 15 1 -0.000063068 -0.000042225 0.000299031 16 1 -0.000173159 -0.000267806 0.000078657 ------------------------------------------------------------------- Cartesian Forces: Max 0.007964264 RMS 0.001764903 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 5.65449 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472279 -1.182716 -0.326341 2 1 0 -1.937879 -2.049887 0.103280 3 1 0 -1.007488 -1.319817 -1.283029 4 6 0 -1.466475 -0.018270 0.287583 5 6 0 -0.747000 1.198282 -0.236537 6 1 0 -1.929116 0.079586 1.254276 7 1 0 -1.225174 2.104711 0.118373 8 1 0 -0.769247 1.213166 -1.320099 9 6 0 1.472464 -1.182459 0.326371 10 1 0 1.938222 -2.049560 -0.103221 11 1 0 1.007665 -1.319621 1.283045 12 6 0 1.466490 -0.018024 -0.287574 13 6 0 0.746800 1.198422 0.236499 14 1 0 1.929151 0.079890 -1.254251 15 1 0 1.224815 2.104921 -0.118445 16 1 0 0.769043 1.213354 1.320061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073938 0.000000 3 H 1.072417 1.822219 0.000000 4 C 1.316386 2.093719 2.090817 0.000000 5 C 2.490632 3.476244 2.739310 1.507430 0.000000 6 H 2.073754 2.420645 3.040665 1.076154 2.207125 7 H 3.326561 4.215313 3.706576 2.143340 1.084540 8 H 2.687389 3.746896 2.544432 2.141776 1.083893 9 C 3.016214 3.525995 2.959595 3.161361 3.303152 10 H 3.526006 3.881598 3.256023 3.983821 4.216238 11 H 2.959559 3.255973 3.262756 2.967462 3.424589 12 C 3.161389 3.983838 2.967519 2.988828 2.526172 13 C 3.303168 4.216249 3.424619 2.526169 1.566907 14 H 3.744986 4.618740 3.253284 3.730572 3.073813 15 H 4.257476 5.226302 4.250678 3.451933 2.173475 16 H 3.670874 4.410977 4.043401 2.753261 2.172926 6 7 8 9 10 6 H 0.000000 7 H 2.426302 0.000000 8 H 3.042648 1.752690 0.000000 9 C 3.744932 4.257465 3.670851 0.000000 10 H 4.618698 5.226294 4.410959 1.073938 0.000000 11 H 3.253197 4.250657 4.043363 1.072417 1.822219 12 C 3.730546 3.451935 2.753263 1.316386 2.093718 13 C 3.073791 2.173475 2.172927 2.490634 3.476245 14 H 4.602058 3.991712 2.927456 2.073753 2.420642 15 H 3.991695 2.461408 2.493087 3.326569 4.215317 16 H 2.927425 2.493085 3.055614 2.687404 3.746907 11 12 13 14 15 11 H 0.000000 12 C 2.090818 0.000000 13 C 2.739316 1.507431 0.000000 14 H 3.040665 1.076154 2.207126 0.000000 15 H 3.706592 2.143340 1.084539 2.426293 0.000000 16 H 2.544459 2.141778 1.083893 3.042642 1.752690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6934037 3.2752581 2.1927653 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2261408979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684112915 A.U. after 10 cycles Convg = 0.5591D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 25 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= 1.01D-14 1.70D-08. Inverted reduced A of dimension 316 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 -0.006955212 0.000689435 -0.000174923 2 1 -0.000824485 0.000277117 -0.000027128 3 1 -0.000667633 -0.000095346 -0.000017602 4 6 -0.002006888 0.000450304 -0.000254386 5 6 0.000510278 -0.001212857 -0.001130134 6 1 -0.000095723 0.000195698 -0.000016977 7 1 0.000059680 -0.000045261 -0.000300925 8 1 0.000173089 -0.000259885 -0.000072953 9 6 0.006955298 0.000690805 0.000175057 10 1 0.000824407 0.000277208 0.000027112 11 1 0.000667750 -0.000095169 0.000017669 12 6 0.002006503 0.000450562 0.000253990 13 6 -0.000509934 -0.001213048 0.001130366 14 1 0.000095556 0.000195681 0.000016888 15 1 -0.000059660 -0.000045272 0.000300978 16 1 -0.000173027 -0.000259973 0.000072968 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955298 RMS 0.001549797 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.96874 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499708 -1.180134 -0.327141 2 1 0 -1.977662 -2.039836 0.103793 3 1 0 -1.038729 -1.324316 -1.284869 4 6 0 -1.474219 -0.015981 0.286718 5 6 0 -0.744827 1.193306 -0.241289 6 1 0 -1.933226 0.088980 1.254467 7 1 0 -1.222922 2.103707 0.103781 8 1 0 -0.760573 1.200428 -1.325100 9 6 0 1.499894 -1.179871 0.327171 10 1 0 1.978002 -2.039503 -0.103734 11 1 0 1.038911 -1.324113 1.284888 12 6 0 1.474233 -0.015734 -0.286710 13 6 0 0.744628 1.193445 0.241252 14 1 0 1.933253 0.089283 -1.254446 15 1 0 1.222564 2.103917 -0.103852 16 1 0 0.760372 1.200612 1.325062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073887 0.000000 3 H 1.072629 1.822621 0.000000 4 C 1.316330 2.093539 2.090760 0.000000 5 C 2.492073 3.477380 2.741141 1.507707 0.000000 6 H 2.073661 2.420306 3.040684 1.076217 2.206607 7 H 3.323540 4.211720 3.703191 2.142357 1.084656 8 H 2.685017 3.744644 2.540340 2.141705 1.083948 9 C 3.070137 3.589267 3.010672 3.193998 3.315704 10 H 3.589275 3.961104 3.317716 4.020563 4.228921 11 H 3.010640 3.317673 3.304578 3.003893 3.442141 12 C 3.194024 4.020580 3.003945 3.003696 2.527463 13 C 3.315719 4.228932 3.442170 2.527462 1.565671 14 H 3.775783 4.655451 3.291180 3.741275 3.068789 15 H 4.271489 5.239776 4.273293 3.452413 2.172264 16 H 3.675009 4.414616 4.052625 2.748027 2.172357 6 7 8 9 10 6 H 0.000000 7 H 2.426466 0.000000 8 H 3.043780 1.752535 0.000000 9 C 3.775735 4.271477 3.674988 0.000000 10 H 4.655411 5.239768 4.414599 1.073887 0.000000 11 H 3.291102 4.273272 4.052590 1.072629 1.822620 12 C 3.741252 3.452414 2.748029 1.316330 2.093539 13 C 3.068770 2.172264 2.172358 2.492075 3.477381 14 H 4.609155 3.982980 2.914847 2.073661 2.420304 15 H 3.982965 2.454284 2.498113 3.323546 4.211724 16 H 2.914820 2.498112 3.055590 2.685029 3.744653 11 12 13 14 15 11 H 0.000000 12 C 2.090761 0.000000 13 C 2.741145 1.507707 0.000000 14 H 3.040684 1.076217 2.206608 0.000000 15 H 3.703204 2.142358 1.084656 2.426458 0.000000 16 H 2.540361 2.141706 1.083948 3.043775 1.752535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7152932 3.2138492 2.1708418 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7542180248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685144637 A.U. after 10 cycles Convg = 0.4781D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.91D-06. 25 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= 9.84D-15 1.64D-08. Inverted reduced A of dimension 316 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 -0.006067333 0.000667680 -0.000079171 2 1 -0.000698278 0.000248172 -0.000000088 3 1 -0.000612692 -0.000077149 -0.000014849 4 6 -0.001710967 0.000403430 -0.000268696 5 6 0.000473658 -0.001116182 -0.001132480 6 1 -0.000053496 0.000171659 -0.000012696 7 1 0.000057300 -0.000049499 -0.000296919 8 1 0.000169388 -0.000248760 -0.000063421 9 6 0.006067413 0.000668818 0.000079266 10 1 0.000698221 0.000248254 0.000000072 11 1 0.000612790 -0.000077002 0.000014896 12 6 0.001710648 0.000403628 0.000268411 13 6 -0.000473395 -0.001116346 0.001132651 14 1 0.000053363 0.000171639 0.000012634 15 1 -0.000057283 -0.000049511 0.000296958 16 1 -0.000169335 -0.000248831 0.000063432 ------------------------------------------------------------------- Cartesian Forces: Max 0.006067413 RMS 0.001359111 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 6.28300 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526937 -1.177355 -0.327665 2 1 0 -2.016115 -2.029559 0.105447 3 1 0 -1.071171 -1.328587 -1.287023 4 6 0 -1.481670 -0.013601 0.285701 5 6 0 -0.742521 1.188094 -0.246611 6 1 0 -1.935778 0.098411 1.255043 7 1 0 -1.220659 2.102607 0.087708 8 1 0 -0.750985 1.186687 -1.330577 9 6 0 1.527123 -1.177088 0.327695 10 1 0 2.016452 -2.029220 -0.105388 11 1 0 1.071358 -1.328376 1.287044 12 6 0 1.481683 -0.013352 -0.285694 13 6 0 0.742323 1.188232 0.246575 14 1 0 1.935799 0.098714 -1.255026 15 1 0 1.220302 2.102817 -0.087777 16 1 0 0.750787 1.186867 1.330540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073840 0.000000 3 H 1.072829 1.822979 0.000000 4 C 1.316279 2.093373 2.090732 0.000000 5 C 2.493436 3.478401 2.743018 1.507901 0.000000 6 H 2.073570 2.419975 3.040718 1.076283 2.205955 7 H 3.320314 4.208071 3.699367 2.141416 1.084767 8 H 2.682653 3.742587 2.535946 2.141716 1.083999 9 C 3.123584 3.651114 3.062907 3.226190 3.327941 10 H 3.651121 4.038074 3.379432 4.056172 4.240635 11 H 3.062879 3.379396 3.349067 3.041262 3.460474 12 C 3.226213 4.056189 3.041309 3.017938 2.528257 13 C 3.327956 4.240646 3.460500 2.528256 1.564607 14 H 3.805113 4.690208 3.328675 3.750406 3.062197 15 H 4.285369 5.252452 4.296926 3.452442 2.171318 16 H 3.677936 4.416107 4.061856 2.741656 2.171952 6 7 8 9 10 6 H 0.000000 7 H 2.427111 0.000000 8 H 3.045244 1.752436 0.000000 9 C 3.805070 4.285358 3.677917 0.000000 10 H 4.690171 5.252444 4.416090 1.073840 0.000000 11 H 3.328605 4.296905 4.061824 1.072829 1.822979 12 C 3.750387 3.452443 2.741656 1.316279 2.093373 13 C 3.062180 2.171318 2.171953 2.493437 3.478402 14 H 4.614061 3.972625 2.899690 2.073570 2.419974 15 H 3.972612 2.447261 2.503960 3.320320 4.208075 16 H 2.899667 2.503959 3.055628 2.682663 3.742595 11 12 13 14 15 11 H 0.000000 12 C 2.090732 0.000000 13 C 2.743020 1.507902 0.000000 14 H 3.040718 1.076283 2.205955 0.000000 15 H 3.699379 2.141416 1.084767 2.427104 0.000000 16 H 2.535963 2.141717 1.083999 3.045240 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7384313 3.1547508 2.1497100 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3056527793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686051354 A.U. after 9 cycles Convg = 0.8053D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 24 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= 9.62D-15 1.59D-08. Inverted reduced A of dimension 315 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 -0.005285854 0.000645138 -0.000016128 2 1 -0.000591611 0.000222711 0.000017868 3 1 -0.000560003 -0.000060052 -0.000010379 4 6 -0.001442977 0.000349336 -0.000275279 5 6 0.000439214 -0.001016973 -0.001101980 6 1 -0.000019406 0.000147876 -0.000011522 7 1 0.000055902 -0.000054382 -0.000286363 8 1 0.000161681 -0.000234184 -0.000050770 9 6 0.005285924 0.000646091 0.000016195 10 1 0.000591569 0.000222785 -0.000017882 11 1 0.000560084 -0.000059929 0.000010411 12 6 0.001442715 0.000349484 0.000275074 13 6 -0.000439012 -0.001017117 0.001102107 14 1 0.000019300 0.000147855 0.000011481 15 1 -0.000055887 -0.000054395 0.000286391 16 1 -0.000161636 -0.000234243 0.000050777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005285924 RMS 0.001190069 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 6.59725 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553973 -1.174366 -0.327986 2 1 0 -2.053381 -2.019060 0.108051 3 1 0 -1.104710 -1.332550 -1.289496 4 6 0 -1.488783 -0.011175 0.284545 5 6 0 -0.740084 1.182674 -0.252399 6 1 0 -1.936825 0.107751 1.255960 7 1 0 -1.218361 2.101362 0.070410 8 1 0 -0.740641 1.172095 -1.336394 9 6 0 1.554160 -1.174095 0.328017 10 1 0 2.053716 -2.018715 -0.107992 11 1 0 1.104901 -1.332332 1.289520 12 6 0 1.488794 -0.010926 -0.284539 13 6 0 0.739887 1.182811 0.252363 14 1 0 1.936840 0.108053 -1.255946 15 1 0 1.218004 2.101572 -0.070477 16 1 0 0.740445 1.172271 1.336358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073799 0.000000 3 H 1.073015 1.823297 0.000000 4 C 1.316229 2.093209 2.090729 0.000000 5 C 2.494748 3.479335 2.744972 1.508023 0.000000 6 H 2.073472 2.419629 3.040761 1.076352 2.205175 7 H 3.316889 4.204349 3.695134 2.140513 1.084870 8 H 2.680350 3.740745 2.531401 2.141795 1.084046 9 C 3.176607 3.711698 3.116255 3.257878 3.339879 10 H 3.711703 4.112775 3.441283 4.090672 4.251477 11 H 3.116231 3.441251 3.396131 3.079387 3.479474 12 C 3.257900 4.090688 3.079430 3.031471 2.528558 13 C 3.339893 4.251488 3.479499 2.528558 1.563681 14 H 3.832947 4.723024 3.365633 3.757953 3.054150 15 H 4.299063 5.264356 4.321366 3.452019 2.170617 16 H 3.679824 4.415744 4.071098 2.734285 2.171687 6 7 8 9 10 6 H 0.000000 7 H 2.428210 0.000000 8 H 3.046963 1.752384 0.000000 9 C 3.832908 4.299053 3.679807 0.000000 10 H 4.722990 5.264347 4.415729 1.073799 0.000000 11 H 3.365570 4.321347 4.071069 1.073015 1.823297 12 C 3.757936 3.452019 2.734285 1.316229 2.093208 13 C 3.054136 2.170617 2.171688 2.494748 3.479335 14 H 4.616811 3.960782 2.882283 2.073472 2.419628 15 H 3.960771 2.440436 2.510530 3.316895 4.204353 16 H 2.882264 2.510530 3.055687 2.680357 3.740751 11 12 13 14 15 11 H 0.000000 12 C 2.090730 0.000000 13 C 2.744973 1.508023 0.000000 14 H 3.040761 1.076351 2.205175 0.000000 15 H 3.695143 2.140513 1.084870 2.428204 0.000000 16 H 2.531415 2.141796 1.084046 3.046959 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7628030 3.0978756 2.1293438 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8798634634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686846910 A.U. after 9 cycles Convg = 0.6181D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 25 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= 9.30D-15 1.51D-08. Inverted reduced A of dimension 316 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 -0.004596877 0.000622437 0.000019132 2 1 -0.000501311 0.000200352 0.000027770 3 1 -0.000509034 -0.000043841 -0.000004791 4 6 -0.001209937 0.000289643 -0.000274202 5 6 0.000402718 -0.000918112 -0.001039731 6 1 0.000006236 0.000124501 -0.000012832 7 1 0.000055127 -0.000059150 -0.000269163 8 1 0.000149954 -0.000216267 -0.000036207 9 6 0.004596934 0.000623242 -0.000019086 10 1 0.000501279 0.000200418 -0.000027781 11 1 0.000509100 -0.000043736 0.000004811 12 6 0.001209723 0.000289752 0.000274054 13 6 -0.000402561 -0.000918239 0.001039825 14 1 -0.000006320 0.000124480 0.000012806 15 1 -0.000055114 -0.000059164 0.000269185 16 1 -0.000149916 -0.000216316 0.000036212 ------------------------------------------------------------------- Cartesian Forces: Max 0.004596934 RMS 0.001039781 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.91152 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580854 -1.171147 -0.328202 2 1 0 -2.089651 -2.008334 0.111351 3 1 0 -1.139235 -1.336101 -1.292303 4 6 0 -1.495560 -0.008758 0.283270 5 6 0 -0.737539 1.177069 -0.258514 6 1 0 -1.936508 0.116856 1.257165 7 1 0 -1.215994 2.099925 0.052241 8 1 0 -0.729765 1.156850 -1.342385 9 6 0 1.581041 -1.170871 0.328233 10 1 0 2.089984 -2.007984 -0.111292 11 1 0 1.139430 -1.335877 1.292329 12 6 0 1.495570 -0.008508 -0.283265 13 6 0 0.737343 1.177205 0.258479 14 1 0 1.936517 0.117157 -1.257153 15 1 0 1.215638 2.100134 -0.052308 16 1 0 0.729572 1.157023 1.342351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073761 0.000000 3 H 1.073186 1.823577 0.000000 4 C 1.316177 2.093038 2.090751 0.000000 5 C 2.496028 3.480201 2.747017 1.508082 0.000000 6 H 2.073362 2.419251 3.040808 1.076422 2.204282 7 H 3.313272 4.200543 3.690524 2.139644 1.084967 8 H 2.678151 3.739122 2.526852 2.141924 1.084088 9 C 3.229317 3.771255 3.170701 3.289074 3.351552 10 H 3.771259 4.185561 3.503437 4.124162 4.261586 11 H 3.170679 3.503409 3.445670 3.118112 3.499003 12 C 3.289093 4.124177 3.118150 3.044310 2.528434 13 C 3.351565 4.261596 3.499025 2.528434 1.562868 14 H 3.859349 4.754003 3.401977 3.764029 3.044875 15 H 4.312513 5.275531 4.346346 3.451179 2.170131 16 H 3.680923 4.413941 4.080381 2.726154 2.171540 6 7 8 9 10 6 H 0.000000 7 H 2.429721 0.000000 8 H 3.048848 1.752368 0.000000 9 C 3.859314 4.312503 3.680907 0.000000 10 H 4.753972 5.275523 4.413927 1.073761 0.000000 11 H 3.401921 4.346329 4.080355 1.073186 1.823576 12 C 3.764014 3.451179 2.726154 1.316177 2.093037 13 C 3.044863 2.170131 2.171540 2.496028 3.480201 14 H 4.617588 3.947684 2.863091 2.073361 2.419251 15 H 3.947674 2.433878 2.517673 3.313277 4.200547 16 H 2.863073 2.517672 3.055728 2.678157 3.739126 11 12 13 14 15 11 H 0.000000 12 C 2.090751 0.000000 13 C 2.747017 1.508082 0.000000 14 H 3.040808 1.076422 2.204283 0.000000 15 H 3.690532 2.139644 1.084966 2.429716 0.000000 16 H 2.526863 2.141925 1.084088 3.048846 1.752367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7884426 3.0430074 2.1096592 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4748082042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687542848 A.U. after 9 cycles Convg = 0.5271D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+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. 25 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= 9.12D-15 1.50D-08. Inverted reduced A of dimension 316 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 -0.003987258 0.000599777 0.000031341 2 1 -0.000424610 0.000180541 0.000030893 3 1 -0.000459376 -0.000028424 0.000001146 4 6 -0.001013099 0.000225908 -0.000265710 5 6 0.000361996 -0.000821405 -0.000949294 6 1 0.000023842 0.000101675 -0.000015724 7 1 0.000054389 -0.000063001 -0.000245818 8 1 0.000134620 -0.000195434 -0.000021228 9 6 0.003987300 0.000600463 -0.000031310 10 1 0.000424585 0.000180600 -0.000030902 11 1 0.000459430 -0.000028333 -0.000001135 12 6 0.001012927 0.000225987 0.000265602 13 6 -0.000361871 -0.000821516 0.000949365 14 1 -0.000023909 0.000101653 0.000015707 15 1 -0.000054377 -0.000063014 0.000245835 16 1 -0.000134587 -0.000195475 0.000021231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003987300 RMS 0.000905431 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 7.22580 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607635 -1.167669 -0.328427 2 1 0 -2.125139 -1.997380 0.115037 3 1 0 -1.174642 -1.339106 -1.295478 4 6 0 -1.502042 -0.006412 0.281909 5 6 0 -0.734928 1.171299 -0.264786 6 1 0 -1.935023 0.125557 1.258611 7 1 0 -1.213524 2.098247 0.033638 8 1 0 -0.718641 1.141193 -1.348368 9 6 0 1.607822 -1.167388 0.328458 10 1 0 2.125470 -1.997024 -0.114979 11 1 0 1.174841 -1.338875 1.295505 12 6 0 1.502051 -0.006162 -0.281905 13 6 0 0.734733 1.171435 0.264751 14 1 0 1.935028 0.125856 -1.258602 15 1 0 1.213168 2.098456 -0.033704 16 1 0 0.718451 1.141363 1.348334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073728 0.000000 3 H 1.073341 1.823821 0.000000 4 C 1.316122 2.092856 2.090793 0.000000 5 C 2.497286 3.481017 2.749147 1.508092 0.000000 6 H 2.073235 2.418835 3.040853 1.076493 2.203303 7 H 3.309474 4.196645 3.685574 2.138801 1.085055 8 H 2.676085 3.737704 2.522423 2.142082 1.084123 9 C 3.281868 3.830069 3.226261 3.319833 3.363016 10 H 3.830073 4.256827 3.566114 4.156789 4.271134 11 H 3.226242 3.566090 3.497608 3.157299 3.518906 12 C 3.319850 4.156803 3.157333 3.056544 2.527999 13 C 3.363027 4.271144 3.518927 2.527999 1.562150 14 H 3.884442 4.783301 3.437662 3.768835 3.034680 15 H 4.325663 5.286046 4.371561 3.449992 2.169815 16 H 3.681553 4.411205 4.089776 2.717580 2.171489 6 7 8 9 10 6 H 0.000000 7 H 2.431590 0.000000 8 H 3.050811 1.752371 0.000000 9 C 3.884410 4.325654 3.681539 0.000000 10 H 4.783273 5.286039 4.411193 1.073728 0.000000 11 H 3.437612 4.371545 4.089753 1.073341 1.823820 12 C 3.768821 3.449992 2.717580 1.316122 2.092856 13 C 3.034669 2.169815 2.171489 2.497286 3.481017 14 H 4.616672 3.933648 2.842697 2.073235 2.418835 15 H 3.933640 2.427626 2.525190 3.309479 4.196648 16 H 2.842682 2.525189 3.055723 2.676090 3.737708 11 12 13 14 15 11 H 0.000000 12 C 2.090793 0.000000 13 C 2.749147 1.508093 0.000000 14 H 3.040853 1.076493 2.203304 0.000000 15 H 3.685582 2.138802 1.085055 2.431585 0.000000 16 H 2.522432 2.142083 1.084123 3.050808 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8154223 2.9898513 2.0905327 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0873853426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688148589 A.U. after 9 cycles Convg = 0.5080D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.91D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 25 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= 8.98D-15 1.51D-08. Inverted reduced A of dimension 316 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 -0.003445134 0.000577198 0.000025149 2 1 -0.000359019 0.000162597 0.000028766 3 1 -0.000411007 -0.000013753 0.000006611 4 6 -0.000849423 0.000159658 -0.000250390 5 6 0.000316551 -0.000727971 -0.000836660 6 1 0.000034571 0.000079517 -0.000019170 7 1 0.000053036 -0.000065157 -0.000217411 8 1 0.000116510 -0.000172397 -0.000007389 9 6 0.003445160 0.000577787 -0.000025129 10 1 0.000358997 0.000162649 -0.000028774 11 1 0.000411050 -0.000013674 -0.000006607 12 6 0.000849287 0.000159716 0.000250311 13 6 -0.000316448 -0.000728067 0.000836716 14 1 -0.000034625 0.000079496 0.000019160 15 1 -0.000053024 -0.000065170 0.000217425 16 1 -0.000116483 -0.000172431 0.000007391 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445160 RMS 0.000784588 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.54009 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634389 -1.163894 -0.328800 2 1 0 -2.160059 -1.986198 0.118765 3 1 0 -1.210861 -1.341392 -1.299099 4 6 0 -1.508281 -0.004209 0.280505 5 6 0 -0.732310 1.165385 -0.271028 6 1 0 -1.932566 0.133652 1.260282 7 1 0 -1.210930 2.096287 0.015088 8 1 0 -0.707590 1.125387 -1.354159 9 6 0 1.634577 -1.163609 0.328831 10 1 0 2.160388 -1.985836 -0.118708 11 1 0 1.211063 -1.341155 1.299127 12 6 0 1.508288 -0.003958 -0.280502 13 6 0 0.732116 1.165520 0.270993 14 1 0 1.932566 0.133950 -1.260275 15 1 0 1.210575 2.096496 -0.015153 16 1 0 0.707403 1.125554 1.354125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073697 0.000000 3 H 1.073481 1.824031 0.000000 4 C 1.316064 2.092666 2.090852 0.000000 5 C 2.498525 3.481792 2.751340 1.508068 0.000000 6 H 2.073093 2.418382 3.040895 1.076562 2.202271 7 H 3.305504 4.192645 3.680316 2.137978 1.085135 8 H 2.674159 3.736460 2.518196 2.142246 1.084151 9 C 3.334460 3.888450 3.283029 3.350239 3.374344 10 H 3.888453 4.326968 3.629594 4.188717 4.280315 11 H 3.283012 3.629572 3.551970 3.196849 3.539043 12 C 3.350255 4.188730 3.196879 3.068292 2.527397 13 C 3.374355 4.280324 3.539061 2.527397 1.561515 14 H 3.908352 4.811066 3.472647 3.772601 3.023910 15 H 4.338472 5.295989 4.396697 3.448559 2.169618 16 H 3.682092 4.408111 4.099409 2.708926 2.171516 6 7 8 9 10 6 H 0.000000 7 H 2.433763 0.000000 8 H 3.052770 1.752380 0.000000 9 C 3.908324 4.338464 3.682080 0.000000 10 H 4.811041 5.295982 4.408101 1.073697 0.000000 11 H 3.472603 4.396682 4.099389 1.073481 1.824031 12 C 3.772589 3.448559 2.708926 1.316064 2.092666 13 C 3.023901 2.169618 2.171516 2.498525 3.481792 14 H 4.614375 3.919042 2.821735 2.073093 2.418382 15 H 3.919034 2.421695 2.532854 3.305509 4.192649 16 H 2.821722 2.532853 3.055652 2.674163 3.736463 11 12 13 14 15 11 H 0.000000 12 C 2.090853 0.000000 13 C 2.751340 1.508069 0.000000 14 H 3.040895 1.076562 2.202271 0.000000 15 H 3.680323 2.137978 1.085135 2.433759 0.000000 16 H 2.518204 2.142247 1.084151 3.052768 1.752379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8438400 2.9380754 2.0718218 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7138685074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688672134 A.U. after 9 cycles Convg = 0.5270D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 24 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= 8.98D-15 1.48D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.75 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 -0.002960231 0.000554904 0.000005248 2 1 -0.000302414 0.000145850 0.000023047 3 1 -0.000364293 0.000000239 0.000011042 4 6 -0.000712972 0.000092217 -0.000229297 5 6 0.000267376 -0.000638424 -0.000709596 6 1 0.000040135 0.000058102 -0.000022347 7 1 0.000050499 -0.000065060 -0.000185527 8 1 0.000096766 -0.000148089 0.000003991 9 6 0.002960240 0.000555411 -0.000005237 10 1 0.000302395 0.000145895 -0.000023054 11 1 0.000364327 0.000000309 -0.000011042 12 6 0.000712867 0.000092259 0.000229239 13 6 -0.000267289 -0.000638505 0.000709642 14 1 -0.000040177 0.000058082 0.000022343 15 1 -0.000050488 -0.000065073 0.000185538 16 1 -0.000096743 -0.000148117 -0.000003990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960240 RMS 0.000675380 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 7.85435 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661194 -1.159778 -0.329485 2 1 0 -2.194586 -1.974807 0.122163 3 1 0 -1.247877 -1.342731 -1.303306 4 6 0 -1.514319 -0.002237 0.279117 5 6 0 -0.729755 1.159349 -0.277041 6 1 0 -1.929265 0.140887 1.262208 7 1 0 -1.208217 2.094012 -0.002888 8 1 0 -0.696957 1.109717 -1.359582 9 6 0 1.661382 -1.159489 0.329517 10 1 0 2.194914 -1.974440 -0.122106 11 1 0 1.248083 -1.342487 1.303337 12 6 0 1.514325 -0.001985 -0.279114 13 6 0 0.729562 1.159484 0.277007 14 1 0 1.929261 0.141184 -1.262202 15 1 0 1.207863 2.094220 0.002824 16 1 0 0.696772 1.109881 1.359549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073669 0.000000 3 H 1.073606 1.824210 0.000000 4 C 1.316006 2.092470 2.090928 0.000000 5 C 2.499736 3.482532 2.753557 1.508023 0.000000 6 H 2.072940 2.417904 3.040933 1.076630 2.201221 7 H 3.301364 4.188538 3.674760 2.137167 1.085210 8 H 2.672351 3.735338 2.514196 2.142395 1.084174 9 C 3.387298 3.946673 3.341179 3.380362 3.385625 10 H 3.946675 4.396291 3.694198 4.220068 4.289327 11 H 3.341164 3.694180 3.608934 3.236689 3.559301 12 C 3.380375 4.220079 3.236716 3.079660 2.526776 13 C 3.385634 4.289335 3.559316 2.526776 1.560953 14 H 3.931135 4.837354 3.506836 3.775510 3.012900 15 H 4.350910 5.305457 4.421455 3.446990 2.169486 16 H 3.682959 4.405266 4.109472 2.700567 2.171602 6 7 8 9 10 6 H 0.000000 7 H 2.436200 0.000000 8 H 3.054667 1.752381 0.000000 9 C 3.931111 4.350903 3.682949 0.000000 10 H 4.837332 5.305452 4.405257 1.073669 0.000000 11 H 3.506797 4.421443 4.109455 1.073606 1.824210 12 C 3.775499 3.446990 2.700567 1.316006 2.092470 13 C 3.012892 2.169486 2.171602 2.499736 3.482532 14 H 4.610950 3.904251 2.800814 2.072940 2.417904 15 H 3.904244 2.416087 2.540420 3.301367 4.188541 16 H 2.800802 2.540420 3.055512 2.672354 3.735340 11 12 13 14 15 11 H 0.000000 12 C 2.090928 0.000000 13 C 2.753556 1.508024 0.000000 14 H 3.040933 1.076630 2.201222 0.000000 15 H 3.674766 2.137167 1.085210 2.436197 0.000000 16 H 2.514202 2.142395 1.084174 3.054666 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8737931 2.8873805 2.0533974 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3506541165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689120589 A.U. after 9 cycles Convg = 0.6679D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.24D-06. 24 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= 8.91D-15 1.49D-08. Inverted reduced A of dimension 315 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 -0.002524377 0.000533375 -0.000023646 2 1 -0.000253135 0.000129673 0.000015411 3 1 -0.000319929 0.000013649 0.000014308 4 6 -0.000596717 0.000024709 -0.000203961 5 6 0.000216535 -0.000553113 -0.000576747 6 1 0.000042511 0.000037437 -0.000024891 7 1 0.000046401 -0.000062425 -0.000152039 8 1 0.000076687 -0.000123529 0.000011990 9 6 0.002524372 0.000533812 0.000023650 10 1 0.000253118 0.000129711 -0.000015417 11 1 0.000319957 0.000013711 -0.000014312 12 6 0.000596642 0.000024738 0.000203920 13 6 -0.000216461 -0.000553180 0.000576785 14 1 -0.000042544 0.000037418 0.000024891 15 1 -0.000046390 -0.000062437 0.000152048 16 1 -0.000076668 -0.000123551 -0.000011990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524377 RMS 0.000576615 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.16863 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688118 -1.155264 -0.330672 2 1 0 -2.228826 -1.963252 0.124848 3 1 0 -1.285763 -1.342825 -1.308325 4 6 0 -1.520159 -0.000599 0.277816 5 6 0 -0.727341 1.153224 -0.282631 6 1 0 -1.925111 0.146937 1.264487 7 1 0 -1.205421 2.091397 -0.019757 8 1 0 -0.687093 1.094481 -1.364482 9 6 0 1.688306 -1.154971 0.330703 10 1 0 2.229153 -1.962880 -0.124792 11 1 0 1.285971 -1.342574 1.308356 12 6 0 1.520164 -0.000347 -0.277814 13 6 0 0.727148 1.153358 0.282597 14 1 0 1.925103 0.147232 -1.264483 15 1 0 1.205068 2.091604 0.019694 16 1 0 0.686911 1.094642 1.364450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073642 0.000000 3 H 1.073720 1.824358 0.000000 4 C 1.315948 2.092275 2.091018 0.000000 5 C 2.500904 3.483234 2.755747 1.507969 0.000000 6 H 2.072782 2.417419 3.040973 1.076695 2.200192 7 H 3.297040 4.184309 3.668888 2.136365 1.085280 8 H 2.670612 3.734270 2.510382 2.142508 1.084191 9 C 3.440590 4.004950 3.400999 3.410224 3.396953 10 H 4.004952 4.464963 3.760299 4.250880 4.298356 11 H 3.400986 3.760283 3.668902 3.276779 3.579619 12 C 3.410235 4.250890 3.276802 3.090679 2.526268 13 C 3.396961 4.298363 3.579633 2.526268 1.560455 14 H 3.952704 4.862048 3.540036 3.777615 3.001918 15 H 4.362962 5.314559 4.445579 3.445403 2.169368 16 H 3.684600 4.403277 4.120244 2.692858 2.171730 6 7 8 9 10 6 H 0.000000 7 H 2.438885 0.000000 8 H 3.056469 1.752367 0.000000 9 C 3.952683 4.362956 3.684591 0.000000 10 H 4.862029 5.314554 4.403269 1.073642 0.000000 11 H 3.540003 4.445568 4.120229 1.073720 1.824358 12 C 3.777606 3.445403 2.692858 1.315948 2.092275 13 C 3.001911 2.169368 2.171731 2.500904 3.483234 14 H 4.606500 3.889641 2.780441 2.072782 2.417419 15 H 3.889635 2.410812 2.547640 3.297043 4.184312 16 H 2.780431 2.547640 3.055315 2.670614 3.734272 11 12 13 14 15 11 H 0.000000 12 C 2.091018 0.000000 13 C 2.755747 1.507969 0.000000 14 H 3.040973 1.076695 2.200192 0.000000 15 H 3.668893 2.136365 1.085280 2.438882 0.000000 16 H 2.510387 2.142508 1.084191 3.056468 1.752367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9053600 2.8375410 2.0351673 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9948223166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689500885 A.U. after 9 cycles Convg = 0.7947D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 24 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= 8.86D-15 1.50D-08. Inverted reduced A of dimension 315 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 -0.002131575 0.000513578 -0.000056867 2 1 -0.000209992 0.000113633 0.000007384 3 1 -0.000278845 0.000026682 0.000017028 4 6 -0.000494315 -0.000042296 -0.000176524 5 6 0.000166700 -0.000472298 -0.000446442 6 1 0.000043614 0.000017448 -0.000027113 7 1 0.000040637 -0.000057268 -0.000118828 8 1 0.000057539 -0.000099670 0.000016221 9 6 0.002131555 0.000513953 0.000056866 10 1 0.000209978 0.000113666 -0.000007390 11 1 0.000278866 0.000026737 -0.000017035 12 6 0.000494265 -0.000042277 0.000176496 13 6 -0.000166638 -0.000472351 0.000446473 14 1 -0.000043640 0.000017429 0.000027117 15 1 -0.000040627 -0.000057279 0.000118836 16 1 -0.000057524 -0.000099687 -0.000016221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002131575 RMS 0.000487748 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 8.48285 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715190 -1.150291 -0.332576 2 1 0 -2.262754 -1.951622 0.126435 3 1 0 -1.324656 -1.341291 -1.314464 4 6 0 -1.525739 0.000573 0.276685 5 6 0 -0.725149 1.147063 -0.287599 6 1 0 -1.919915 0.151370 1.267288 7 1 0 -1.202624 2.088429 -0.034960 8 1 0 -0.678356 1.080014 -1.368718 9 6 0 1.715379 -1.149992 0.332608 10 1 0 2.263080 -1.951244 -0.126378 11 1 0 1.324866 -1.341033 1.314496 12 6 0 1.525743 0.000825 -0.276683 13 6 0 0.724957 1.147196 0.287566 14 1 0 1.919904 0.151663 -1.267286 15 1 0 1.202271 2.088636 0.034897 16 1 0 0.678175 1.080173 1.368687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073615 0.000000 3 H 1.073825 1.824478 0.000000 4 C 1.315894 2.092088 2.091121 0.000000 5 C 2.502007 3.483892 2.757855 1.507913 0.000000 6 H 2.072631 2.416952 3.041022 1.076759 2.199215 7 H 3.292508 4.179945 3.662649 2.135572 1.085347 8 H 2.668872 3.733178 2.506664 2.142569 1.084206 9 C 3.494464 4.063331 3.462839 3.439734 3.408416 10 H 4.063333 4.532890 3.828242 4.281027 4.307553 11 H 3.462828 3.828228 3.732479 3.317063 3.599986 12 C 3.439744 4.281036 3.317082 3.101251 2.525965 13 C 3.408422 4.307558 3.599997 2.525965 1.560008 14 H 3.972742 4.884761 3.571876 3.778773 2.991139 15 H 4.374616 5.323388 4.468840 3.443908 2.169219 16 H 3.687474 4.402731 4.132084 2.686121 2.171884 6 7 8 9 10 6 H 0.000000 7 H 2.441834 0.000000 8 H 3.058166 1.752332 0.000000 9 C 3.972724 4.374611 3.687467 0.000000 10 H 4.884745 5.323384 4.402724 1.073615 0.000000 11 H 3.571848 4.468831 4.132071 1.073825 1.824478 12 C 3.778766 3.443908 2.686121 1.315894 2.092088 13 C 2.991133 2.169219 2.171884 2.502007 3.483892 14 H 4.600900 3.875547 2.760992 2.072631 2.416952 15 H 3.875543 2.405909 2.554253 3.292510 4.179947 16 H 2.760984 2.554253 3.055089 2.668874 3.733180 11 12 13 14 15 11 H 0.000000 12 C 2.091121 0.000000 13 C 2.757854 1.507913 0.000000 14 H 3.041022 1.076759 2.199215 0.000000 15 H 3.662654 2.135573 1.085347 2.441832 0.000000 16 H 2.506668 2.142570 1.084206 3.058165 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9385421 2.7884949 2.0171164 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6450585258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689819901 A.U. after 9 cycles Convg = 0.9653D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.07D-06. 24 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= 8.98D-15 1.53D-08. Inverted reduced A of dimension 315 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 -0.001778347 0.000496789 -0.000090112 2 1 -0.000172410 0.000097382 0.000000240 3 1 -0.000242022 0.000039610 0.000020567 4 6 -0.000401698 -0.000108390 -0.000149334 5 6 0.000120581 -0.000396413 -0.000325743 6 1 0.000044981 -0.000002024 -0.000030121 7 1 0.000033351 -0.000049801 -0.000087544 8 1 0.000040393 -0.000077315 0.000016730 9 6 0.001778315 0.000497110 0.000090107 10 1 0.000172397 0.000097410 -0.000000244 11 1 0.000242037 0.000039658 -0.000020577 12 6 0.000401672 -0.000108381 0.000149316 13 6 -0.000120528 -0.000396455 0.000325768 14 1 -0.000044999 -0.000002042 0.000030128 15 1 -0.000033343 -0.000049810 0.000087550 16 1 -0.000040381 -0.000077327 -0.000016730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778347 RMS 0.000408891 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 8.79707 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742393 -1.144789 -0.335438 2 1 0 -2.296211 -1.940055 0.126545 3 1 0 -1.364770 -1.337657 -1.322110 4 6 0 -1.530913 0.001116 0.275814 5 6 0 -0.723265 1.140945 -0.291752 6 1 0 -1.913277 0.153642 1.270843 7 1 0 -1.199951 2.085107 -0.047918 8 1 0 -0.671099 1.066698 -1.372169 9 6 0 1.742582 -1.144486 0.335469 10 1 0 2.296535 -1.939671 -0.126489 11 1 0 1.364983 -1.337392 1.322143 12 6 0 1.530917 0.001369 -0.275813 13 6 0 0.723074 1.141078 0.291718 14 1 0 1.913263 0.153933 -1.270842 15 1 0 1.199599 2.085313 0.047856 16 1 0 0.670920 1.066855 1.372138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073587 0.000000 3 H 1.073927 1.824572 0.000000 4 C 1.315846 2.091915 2.091238 0.000000 5 C 2.503021 3.484493 2.759825 1.507858 0.000000 6 H 2.072501 2.416531 3.041091 1.076823 2.198317 7 H 3.287726 4.175423 3.655960 2.134797 1.085415 8 H 2.667051 3.731983 2.502921 2.142568 1.084222 9 C 3.548967 4.121702 3.527112 3.468679 3.420089 10 H 4.121704 4.599712 3.898344 4.310205 4.317025 11 H 3.527103 3.898333 3.800477 3.357473 3.620441 12 C 3.468687 4.310212 3.357489 3.111124 2.525911 13 C 3.420094 4.317030 3.620451 2.525911 1.559595 14 H 3.990675 4.904809 3.601801 3.778604 2.980619 15 H 4.385863 5.332023 4.491049 3.442606 2.169002 16 H 3.692055 4.404188 4.145441 2.680633 2.172043 6 7 8 9 10 6 H 0.000000 7 H 2.445102 0.000000 8 H 3.059770 1.752279 0.000000 9 C 3.990660 4.385859 3.692048 0.000000 10 H 4.904795 5.332019 4.404183 1.073587 0.000000 11 H 3.601778 4.491042 4.145431 1.073927 1.824572 12 C 3.778598 3.442606 2.680634 1.315846 2.091915 13 C 2.980614 2.169002 2.172044 2.503021 3.484493 14 H 4.593753 3.862263 2.742687 2.072501 2.416531 15 H 3.862259 2.401460 2.559992 3.287729 4.175425 16 H 2.742680 2.559992 3.054872 2.667053 3.731984 11 12 13 14 15 11 H 0.000000 12 C 2.091238 0.000000 13 C 2.759825 1.507858 0.000000 14 H 3.041091 1.076823 2.198317 0.000000 15 H 3.655964 2.134797 1.085415 2.445100 0.000000 16 H 2.502923 2.142568 1.084222 3.059769 1.752279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9732455 2.7403414 1.9993090 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3017642609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690085084 A.U. after 10 cycles Convg = 0.1961D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 24 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= 9.00D-15 1.52D-08. Inverted reduced A of dimension 315 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 -0.001463052 0.000484864 -0.000119601 2 1 -0.000140224 0.000080841 -0.000005220 3 1 -0.000210417 0.000052884 0.000027378 4 6 -0.000317993 -0.000173764 -0.000124859 5 6 0.000080379 -0.000326095 -0.000219673 6 1 0.000047648 -0.000021258 -0.000036067 7 1 0.000025014 -0.000040544 -0.000059449 8 1 0.000025949 -0.000057063 0.000014161 9 6 0.001463009 0.000485134 0.000119592 10 1 0.000140214 0.000080863 0.000005217 11 1 0.000210426 0.000052927 -0.000027392 12 6 0.000317989 -0.000173764 0.000124850 13 6 -0.000080336 -0.000326126 0.000219694 14 1 -0.000047661 -0.000021276 0.000036077 15 1 -0.000025007 -0.000040551 0.000059453 16 1 -0.000025940 -0.000057072 -0.000014161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463052 RMS 0.000340708 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.11124 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769608 -1.138702 -0.339489 2 1 0 -2.328850 -1.928756 0.124828 3 1 0 -1.406293 -1.331391 -1.331665 4 6 0 -1.535456 0.000843 0.275292 5 6 0 -0.721773 1.134990 -0.294894 6 1 0 -1.904640 0.153106 1.275399 7 1 0 -1.197574 2.081448 -0.058019 8 1 0 -0.665673 1.054986 -1.374722 9 6 0 1.769797 -1.138395 0.339521 10 1 0 2.329173 -1.928367 -0.124772 11 1 0 1.406507 -1.331119 1.331699 12 6 0 1.535459 0.001096 -0.275291 13 6 0 0.721583 1.135122 0.294861 14 1 0 1.904623 0.153395 -1.275400 15 1 0 1.197222 2.081654 0.057958 16 1 0 0.665496 1.055141 1.374692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073558 0.000000 3 H 1.074030 1.824644 0.000000 4 C 1.315806 2.091761 2.091373 0.000000 5 C 2.503921 3.485025 2.761611 1.507807 0.000000 6 H 2.072406 2.416178 3.041195 1.076891 2.197519 7 H 3.282654 4.170726 3.648728 2.134053 1.085486 8 H 2.665080 3.730620 2.499034 2.142496 1.084240 9 C 3.603948 4.179673 3.594114 3.496667 3.432008 10 H 4.179675 4.664705 3.970727 4.337886 4.326820 11 H 3.594107 3.970718 3.873674 3.397832 3.641026 12 C 3.496674 4.337892 3.397844 3.119881 2.526103 13 C 3.432013 4.326823 3.641034 2.526103 1.559195 14 H 4.005673 4.921207 3.629038 3.776514 2.970333 15 H 4.396674 5.340510 4.512008 3.441590 2.168691 16 H 3.698797 4.408164 4.160794 2.676642 2.172190 6 7 8 9 10 6 H 0.000000 7 H 2.448765 0.000000 8 H 3.061302 1.752213 0.000000 9 C 4.005661 4.396671 3.698792 0.000000 10 H 4.921197 5.340507 4.408159 1.073558 0.000000 11 H 3.629020 4.512003 4.160786 1.074030 1.824644 12 C 3.776509 3.441590 2.676642 1.315806 2.091761 13 C 2.970329 2.168691 2.172190 2.503921 3.485025 14 H 4.584437 3.850069 2.725647 2.072406 2.416178 15 H 3.850066 2.397603 2.564565 3.282656 4.170728 16 H 2.725641 2.564565 3.054715 2.665081 3.730621 11 12 13 14 15 11 H 0.000000 12 C 2.091373 0.000000 13 C 2.761611 1.507807 0.000000 14 H 3.041195 1.076891 2.197519 0.000000 15 H 3.648731 2.134053 1.085486 2.448763 0.000000 16 H 2.499036 2.142496 1.084240 3.061302 1.752213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0092066 2.6934147 1.9819141 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9676267487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690304276 A.U. after 10 cycles Convg = 0.2029D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 24 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= 9.03D-15 1.51D-08. Inverted reduced A of dimension 315 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 -0.001185876 0.000479117 -0.000142704 2 1 -0.000113498 0.000064167 -0.000008787 3 1 -0.000184852 0.000066940 0.000040611 4 6 -0.000245250 -0.000237885 -0.000104880 5 6 0.000047520 -0.000262273 -0.000131160 6 1 0.000052177 -0.000040466 -0.000047871 7 1 0.000016404 -0.000030329 -0.000035429 8 1 0.000014500 -0.000039385 0.000009667 9 6 0.001185823 0.000479344 0.000142693 10 1 0.000113489 0.000064186 0.000008784 11 1 0.000184856 0.000066979 -0.000040627 12 6 0.000245267 -0.000237891 0.000104878 13 6 -0.000047485 -0.000262296 0.000131176 14 1 -0.000052184 -0.000040484 0.000047885 15 1 -0.000016399 -0.000030334 0.000035432 16 1 -0.000014494 -0.000039391 -0.000009667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185876 RMS 0.000284356 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 9.42533 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796603 -1.132000 -0.344912 2 1 0 -2.360170 -1.917983 0.121011 3 1 0 -1.449280 -1.321987 -1.343433 4 6 0 -1.539095 -0.000438 0.275187 5 6 0 -0.720749 1.129347 -0.296853 6 1 0 -1.893413 0.149105 1.281144 7 1 0 -1.195684 2.077492 -0.064672 8 1 0 -0.662387 1.045371 -1.376286 9 6 0 1.796791 -1.131688 0.344944 10 1 0 2.360491 -1.917589 -0.120956 11 1 0 1.449495 -1.321706 1.343468 12 6 0 1.539097 -0.000185 -0.275186 13 6 0 0.720559 1.129479 0.296820 14 1 0 1.893395 0.149390 -1.281146 15 1 0 1.195333 2.077697 0.064612 16 1 0 0.662212 1.045524 1.376256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073528 0.000000 3 H 1.074138 1.824700 0.000000 4 C 1.315776 2.091629 2.091527 0.000000 5 C 2.504689 3.485475 2.763173 1.507758 0.000000 6 H 2.072356 2.415910 3.041343 1.076966 2.196837 7 H 3.277267 4.165852 3.640878 2.133361 1.085564 8 H 2.662916 3.729053 2.494927 2.142357 1.084266 9 C 3.659014 4.236595 3.663851 3.523170 3.444153 10 H 4.236596 4.726859 4.045188 4.363390 4.336912 11 H 3.663846 4.045182 3.952510 3.437825 3.661731 12 C 3.523175 4.363394 3.437835 3.127008 2.526503 13 C 3.444157 4.336915 3.661737 2.526503 1.558787 14 H 4.016787 4.932838 3.652712 3.771817 2.960219 15 H 4.406989 5.348855 4.531492 3.440942 2.168270 16 H 3.708073 4.415066 4.178542 2.674349 2.172302 6 7 8 9 10 6 H 0.000000 7 H 2.452901 0.000000 8 H 3.062785 1.752144 0.000000 9 C 4.016778 4.406986 3.708069 0.000000 10 H 4.932830 5.348852 4.415063 1.073528 0.000000 11 H 3.652697 4.531487 4.178536 1.074138 1.824700 12 C 3.771813 3.440942 2.674349 1.315776 2.091629 13 C 2.960216 2.168270 2.172303 2.504689 3.485475 14 H 4.572224 3.839243 2.709954 2.072357 2.415910 15 H 3.839241 2.394510 2.567685 3.277268 4.165854 16 H 2.709950 2.567685 3.054676 2.662917 3.729053 11 12 13 14 15 11 H 0.000000 12 C 2.091527 0.000000 13 C 2.763173 1.507758 0.000000 14 H 3.041343 1.076966 2.196837 0.000000 15 H 3.640881 2.133361 1.085564 2.452900 0.000000 16 H 2.494929 2.142357 1.084266 3.062785 1.752144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0459846 2.6482471 1.9651810 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6471882790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690485811 A.U. after 10 cycles Convg = 0.1986D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.24D-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. 24 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= 9.04D-15 1.49D-08. Inverted reduced A of dimension 315 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 -0.000947913 0.000479715 -0.000158173 2 1 -0.000092084 0.000048051 -0.000011023 3 1 -0.000165821 0.000081922 0.000063510 4 6 -0.000186955 -0.000299147 -0.000090205 5 6 0.000022444 -0.000205827 -0.000061340 6 1 0.000058701 -0.000059541 -0.000068660 7 1 0.000008687 -0.000020608 -0.000016116 8 1 0.000005877 -0.000024660 0.000005181 9 6 0.000947850 0.000479903 0.000158159 10 1 0.000092078 0.000048066 0.000011021 11 1 0.000165821 0.000081957 -0.000063529 12 6 0.000186991 -0.000299157 0.000090209 13 6 -0.000022416 -0.000205843 0.000061352 14 1 -0.000058702 -0.000059558 0.000068676 15 1 -0.000008683 -0.000020611 0.000016118 16 1 -0.000005874 -0.000024663 -0.000005181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947913 RMS 0.000241111 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 9.73933 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823045 -1.124706 -0.351753 2 1 0 -2.389615 -1.908000 0.114990 3 1 0 -1.493536 -1.309123 -1.357454 4 6 0 -1.541589 -0.002864 0.275512 5 6 0 -0.720238 1.124174 -0.297522 6 1 0 -1.879189 0.141159 1.288089 7 1 0 -1.194445 2.073299 -0.067462 8 1 0 -0.661423 1.038276 -1.376817 9 6 0 1.823232 -1.124389 0.351785 10 1 0 2.389935 -1.907601 -0.114935 11 1 0 1.493751 -1.308835 1.357489 12 6 0 1.541591 -0.002611 -0.275511 13 6 0 0.720049 1.124304 0.297490 14 1 0 1.879171 0.141442 -1.288091 15 1 0 1.194096 2.073504 0.067403 16 1 0 0.661249 1.038428 1.376787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073499 0.000000 3 H 1.074253 1.824747 0.000000 4 C 1.315754 2.091520 2.091698 0.000000 5 C 2.505311 3.485838 2.764486 1.507714 0.000000 6 H 2.072354 2.415730 3.041537 1.077047 2.196281 7 H 3.271574 4.160825 3.632398 2.132744 1.085651 8 H 2.660565 3.727287 2.490596 2.142161 1.084304 9 C 3.713529 4.291643 3.735850 3.547627 3.456425 10 H 4.291644 4.785078 4.121089 4.386041 4.347203 11 H 3.735846 4.121084 4.036681 3.476999 3.682436 12 C 3.547631 4.386044 3.477006 3.132033 2.527054 13 C 3.456427 4.347205 3.682440 2.527054 1.558353 14 H 4.023215 4.938763 3.672071 3.763945 2.950240 15 H 4.416715 5.357016 4.549258 3.440724 2.167734 16 H 3.720042 4.425081 4.198829 2.673872 2.172365 6 7 8 9 10 6 H 0.000000 7 H 2.457552 0.000000 8 H 3.064228 1.752083 0.000000 9 C 4.023208 4.416713 3.720040 0.000000 10 H 4.938757 5.357014 4.425079 1.073499 0.000000 11 H 3.672060 4.549254 4.198825 1.074253 1.824747 12 C 3.763942 3.440724 2.673872 1.315754 2.091520 13 C 2.950238 2.167734 2.172365 2.505311 3.485838 14 H 4.556532 3.830029 2.695701 2.072354 2.415730 15 H 3.830028 2.392345 2.569128 3.271575 4.160826 16 H 2.695698 2.569127 3.054799 2.660566 3.727288 11 12 13 14 15 11 H 0.000000 12 C 2.091698 0.000000 13 C 2.764485 1.507714 0.000000 14 H 3.041537 1.077047 2.196281 0.000000 15 H 3.632400 2.132744 1.085651 2.457551 0.000000 16 H 2.490597 2.142161 1.084304 3.064228 1.752083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0830226 2.6054726 1.9493866 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3459344504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690638037 A.U. after 10 cycles Convg = 0.2172D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-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. 22 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= 9.19D-15 1.47D-08. Inverted reduced A of dimension 313 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 -0.000750392 0.000484206 -0.000166337 2 1 -0.000075264 0.000033717 -0.000013040 3 1 -0.000152994 0.000097080 0.000097151 4 6 -0.000145444 -0.000353637 -0.000080394 5 6 0.000004556 -0.000157343 -0.000009929 6 1 0.000066753 -0.000077583 -0.000099672 7 1 0.000003240 -0.000013355 -0.000001908 8 1 -0.000000453 -0.000013162 0.000003079 9 6 0.000750320 0.000484359 0.000166322 10 1 0.000075259 0.000033729 0.000013039 11 1 0.000152989 0.000097112 -0.000097172 12 6 0.000145496 -0.000353648 0.000080402 13 6 -0.000004535 -0.000157353 0.000009938 14 1 -0.000066749 -0.000077600 0.000099690 15 1 -0.000003237 -0.000013357 0.000001910 16 1 0.000000455 -0.000013164 -0.000003079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750392 RMS 0.000211427 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 10.05327 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848602 -1.116898 -0.359868 2 1 0 -2.416770 -1.898983 0.106903 3 1 0 -1.538626 -1.292821 -1.373395 4 6 0 -1.542821 -0.006461 0.276207 5 6 0 -0.720231 1.119574 -0.296922 6 1 0 -1.861935 0.129180 1.296000 7 1 0 -1.193932 2.068941 -0.066349 8 1 0 -0.662731 1.033883 -1.376354 9 6 0 1.848789 -1.116576 0.359899 10 1 0 2.417089 -1.898579 -0.106849 11 1 0 1.538839 -1.292525 1.373431 12 6 0 1.542824 -0.006208 -0.276207 13 6 0 0.720043 1.119705 0.296890 14 1 0 1.861917 0.129459 -1.296003 15 1 0 1.193583 2.069145 0.066289 16 1 0 0.662558 1.034035 1.376325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073474 0.000000 3 H 1.074371 1.824788 0.000000 4 C 1.315737 2.091432 2.091872 0.000000 5 C 2.505791 3.486116 2.765541 1.507676 0.000000 6 H 2.072387 2.415624 3.041758 1.077130 2.195853 7 H 3.265627 4.155691 3.623346 2.132220 1.085751 8 H 2.658081 3.725373 2.486112 2.141923 1.084353 9 C 3.766798 4.344095 3.809193 3.569647 3.468666 10 H 4.344095 4.838582 4.197471 4.405420 4.357539 11 H 3.809190 4.197467 4.125027 3.514896 3.702931 12 C 3.569650 4.405423 3.514901 3.134703 2.527693 13 C 3.468668 4.357541 3.702934 2.527693 1.557884 14 H 4.024637 4.938611 3.686809 3.752674 2.940404 15 H 4.425762 5.364917 4.565137 3.440947 2.167093 16 H 3.734541 4.438049 4.221425 2.675180 2.172366 6 7 8 9 10 6 H 0.000000 7 H 2.462701 0.000000 8 H 3.065625 1.752037 0.000000 9 C 4.024632 4.425761 3.734540 0.000000 10 H 4.938606 5.364916 4.438048 1.073474 0.000000 11 H 3.686801 4.565135 4.221422 1.074371 1.824788 12 C 3.752672 3.440947 2.675180 1.315737 2.091432 13 C 2.940402 2.167093 2.172366 2.505791 3.486116 14 H 4.537130 3.822545 2.682962 2.072387 2.415624 15 H 3.822544 2.391197 2.568831 3.265627 4.155692 16 H 2.682960 2.568831 3.055099 2.658081 3.725373 11 12 13 14 15 11 H 0.000000 12 C 2.091872 0.000000 13 C 2.765541 1.507676 0.000000 14 H 3.041758 1.077130 2.195853 0.000000 15 H 3.623347 2.132220 1.085751 2.462700 0.000000 16 H 2.486113 2.141923 1.084353 3.065624 1.752037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1198445 2.5656000 1.9347337 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0684316776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690768567 A.U. after 10 cycles Convg = 0.2466D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.41D-08. Inverted reduced A of dimension 313 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 -0.000593212 0.000488182 -0.000168548 2 1 -0.000061921 0.000022500 -0.000015839 3 1 -0.000144762 0.000110611 0.000138434 4 6 -0.000119907 -0.000396336 -0.000074266 5 6 -0.000007539 -0.000117077 0.000024794 6 1 0.000074981 -0.000092878 -0.000138235 7 1 0.000000969 -0.000010160 0.000007265 8 1 -0.000005153 -0.000004907 0.000005005 9 6 0.000593135 0.000488306 0.000168533 10 1 0.000061918 0.000022510 0.000015838 11 1 0.000144752 0.000110639 -0.000138454 12 6 0.000119970 -0.000396345 0.000074277 13 6 0.000007555 -0.000117083 -0.000024788 14 1 -0.000074973 -0.000092893 0.000138253 15 1 -0.000000967 -0.000010161 -0.000007264 16 1 0.000005154 -0.000004908 -0.000005005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593212 RMS 0.000193709 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 10.36716 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873089 -1.108679 -0.368953 2 1 0 -2.441546 -1.890944 0.097117 3 1 0 -1.584057 -1.273446 -1.390630 4 6 0 -1.542847 -0.011124 0.277142 5 6 0 -0.720659 1.115559 -0.295216 6 1 0 -1.841997 0.113523 1.304444 7 1 0 -1.194100 2.064470 -0.061736 8 1 0 -0.666006 1.032039 -1.375026 9 6 0 1.873274 -1.108353 0.368984 10 1 0 2.441863 -1.890535 -0.097063 11 1 0 1.584268 -1.273141 1.390665 12 6 0 1.542849 -0.010872 -0.277142 13 6 0 0.720471 1.115689 0.295184 14 1 0 1.841980 0.113797 -1.304447 15 1 0 1.193752 2.064674 0.061677 16 1 0 0.665832 1.032191 1.374997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073453 0.000000 3 H 1.074482 1.824823 0.000000 4 C 1.315722 2.091361 2.092037 0.000000 5 C 2.506146 3.486321 2.766358 1.507648 0.000000 6 H 2.072439 2.415571 3.041980 1.077208 2.195538 7 H 3.259491 4.150501 3.613823 2.131796 1.085860 8 H 2.655542 3.723382 2.481597 2.141658 1.084413 9 C 3.818349 4.393635 3.882865 3.589182 3.480724 10 H 4.393636 4.887268 4.273424 4.421553 4.367770 11 H 3.882863 4.273421 4.215909 3.551263 3.723006 12 C 3.589184 4.421554 3.551266 3.135083 2.528367 13 C 3.480725 4.367771 3.723008 2.528368 1.557379 14 H 4.021360 4.932744 3.697243 3.738192 2.930732 15 H 4.434086 5.372481 4.579133 3.441559 2.166370 16 H 3.751107 4.453480 4.245781 2.678069 2.172307 6 7 8 9 10 6 H 0.000000 7 H 2.468282 0.000000 8 H 3.066951 1.752007 0.000000 9 C 4.021356 4.434085 3.751105 0.000000 10 H 4.932741 5.372480 4.453479 1.073453 0.000000 11 H 3.697237 4.579132 4.245779 1.074482 1.824823 12 C 3.738191 3.441559 2.678069 1.315722 2.091361 13 C 2.930731 2.166370 2.172307 2.506146 3.486321 14 H 4.514200 3.816705 2.671730 2.072439 2.415571 15 H 3.816704 2.391038 2.566934 3.259492 4.150501 16 H 2.671729 2.566934 3.055555 2.655543 3.723382 11 12 13 14 15 11 H 0.000000 12 C 2.092037 0.000000 13 C 2.766358 1.507648 0.000000 14 H 3.041980 1.077208 2.195538 0.000000 15 H 3.613824 2.131796 1.085860 2.468281 0.000000 16 H 2.481597 2.141658 1.084413 3.066951 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1562885 2.5287816 1.9212577 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8164443286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690883542 A.U. after 10 cycles Convg = 0.2632D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.98D-06. 21 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= 9.06D-15 1.33D-08. Inverted reduced A of dimension 312 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 -0.000473350 0.000488101 -0.000166185 2 1 -0.000051141 0.000015006 -0.000019561 3 1 -0.000138649 0.000120537 0.000180945 4 6 -0.000106697 -0.000424308 -0.000070836 5 6 -0.000015445 -0.000085081 0.000045931 6 1 0.000081501 -0.000103774 -0.000178385 7 1 0.000001603 -0.000011011 0.000012174 8 1 -0.000008686 0.000000475 0.000010582 9 6 0.000473270 0.000488201 0.000166170 10 1 0.000051139 0.000015015 0.000019560 11 1 0.000138635 0.000120561 -0.000180963 12 6 0.000106767 -0.000424312 0.000070849 13 6 0.000015456 -0.000085084 -0.000045928 14 1 -0.000081490 -0.000103788 0.000178402 15 1 -0.000001601 -0.000011012 -0.000012173 16 1 0.000008686 0.000000475 -0.000010582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488201 RMS 0.000184321 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 10.68124 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896536 -1.100134 -0.378658 2 1 0 -2.464206 -1.883736 0.086081 3 1 0 -1.629501 -1.251531 -1.408461 4 6 0 -1.541852 -0.016673 0.278157 5 6 0 -0.721417 1.112047 -0.292651 6 1 0 -1.819924 0.094803 1.312936 7 1 0 -1.194815 2.059902 -0.054318 8 1 0 -0.670796 1.032324 -1.373010 9 6 0 1.896720 -1.099804 0.378689 10 1 0 2.464523 -1.883324 -0.086027 11 1 0 1.629709 -1.251217 1.408496 12 6 0 1.541856 -0.016421 -0.278157 13 6 0 0.721230 1.112177 0.292619 14 1 0 1.819910 0.095073 -1.312938 15 1 0 1.194468 2.060105 0.054259 16 1 0 0.670622 1.032476 1.372980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073436 0.000000 3 H 1.074580 1.824849 0.000000 4 C 1.315710 2.091304 2.092185 0.000000 5 C 2.506401 3.486470 2.766975 1.507630 0.000000 6 H 2.072494 2.415551 3.042183 1.077273 2.195316 7 H 3.253219 4.145280 3.603920 2.131464 1.085973 8 H 2.653026 3.721380 2.477168 2.141375 1.084478 9 C 3.868122 4.440478 3.956155 3.606530 3.492509 10 H 4.440479 4.931733 4.348450 4.434868 4.377802 11 H 3.956154 4.348449 4.307865 3.586163 3.742554 12 C 3.606531 4.434869 3.586166 3.133487 2.529042 13 C 3.492510 4.377802 3.742556 2.529042 1.556846 14 H 4.014146 4.922051 3.704173 3.720956 2.921226 15 H 4.441714 5.379664 4.591436 3.442468 2.165588 16 H 3.769159 4.470744 4.271261 2.682237 2.172195 6 7 8 9 10 6 H 0.000000 7 H 2.474219 0.000000 8 H 3.068183 1.751988 0.000000 9 C 4.014143 4.441714 3.769158 0.000000 10 H 4.922049 5.379664 4.470743 1.073436 0.000000 11 H 3.704170 4.591435 4.271260 1.074580 1.824849 12 C 3.720955 3.442468 2.682237 1.315710 2.091304 13 C 2.921225 2.165588 2.172195 2.506401 3.486470 14 H 4.488163 3.812249 2.661891 2.072494 2.415552 15 H 3.812248 2.391748 2.563716 3.253219 4.145280 16 H 2.661890 2.563716 3.056119 2.653026 3.721380 11 12 13 14 15 11 H 0.000000 12 C 2.092185 0.000000 13 C 2.766975 1.507630 0.000000 14 H 3.042183 1.077273 2.195316 0.000000 15 H 3.603921 2.131464 1.085973 2.474218 0.000000 16 H 2.477169 2.141375 1.084478 3.068183 1.751988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1925973 2.4947555 1.9088153 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5883401680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690987408 A.U. after 10 cycles Convg = 0.2625D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 21 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= 8.89D-15 1.29D-08. Inverted reduced A of dimension 312 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 -0.000384311 0.000483772 -0.000160093 2 1 -0.000042489 0.000010754 -0.000023557 3 1 -0.000132563 0.000126047 0.000219224 4 6 -0.000101695 -0.000439104 -0.000069812 5 6 -0.000020426 -0.000060946 0.000057258 6 1 0.000084973 -0.000109831 -0.000214847 7 1 0.000003928 -0.000014387 0.000014074 8 1 -0.000011235 0.000003647 0.000017836 9 6 0.000384229 0.000483853 0.000160078 10 1 0.000042488 0.000010761 0.000023557 11 1 0.000132547 0.000126067 -0.000219240 12 6 0.000101769 -0.000439102 0.000069825 13 6 0.000020435 -0.000060947 -0.000057256 14 1 -0.000084958 -0.000109843 0.000214861 15 1 -0.000003926 -0.000014388 -0.000014074 16 1 0.000011234 0.000003647 -0.000017835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483853 RMS 0.000179483 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.99536 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919095 -1.091319 -0.388668 2 1 0 -2.485175 -1.877144 0.074221 3 1 0 -1.674771 -1.227618 -1.426275 4 6 0 -1.540075 -0.022914 0.279106 5 6 0 -0.722397 1.108914 -0.289482 6 1 0 -1.796297 0.073690 1.321047 7 1 0 -1.195919 2.055228 -0.044841 8 1 0 -0.676642 1.034235 -1.370484 9 6 0 1.919278 -1.090985 0.388699 10 1 0 2.485490 -1.876727 -0.074168 11 1 0 1.674976 -1.227296 1.426309 12 6 0 1.540079 -0.022662 -0.279105 13 6 0 0.722210 1.109044 0.289451 14 1 0 1.796286 0.073955 -1.321049 15 1 0 1.195573 2.055431 0.044783 16 1 0 0.676468 1.034388 1.370454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073421 0.000000 3 H 1.074663 1.824863 0.000000 4 C 1.315700 2.091258 2.092314 0.000000 5 C 2.506581 3.486575 2.767434 1.507621 0.000000 6 H 2.072546 2.415549 3.042359 1.077323 2.195166 7 H 3.246838 4.140037 3.593708 2.131210 1.086086 8 H 2.650591 3.719420 2.472924 2.141080 1.084543 9 C 3.916300 4.485102 4.028645 3.622141 3.503988 10 H 4.485102 4.972879 4.422365 4.445964 4.387591 11 H 4.028644 4.422363 4.399777 3.619829 3.761544 12 C 3.622142 4.445965 3.619831 3.130326 2.529697 13 C 3.503988 4.387591 3.761545 2.529697 1.556295 14 H 4.003905 4.907593 3.708558 3.701510 2.911878 15 H 4.448716 5.386456 4.602314 3.443573 2.164772 16 H 3.788151 4.489234 4.297288 2.687376 2.172042 6 7 8 9 10 6 H 0.000000 7 H 2.480443 0.000000 8 H 3.069302 1.751971 0.000000 9 C 4.003903 4.448715 3.788150 0.000000 10 H 4.907591 5.386456 4.489234 1.073421 0.000000 11 H 3.708555 4.602313 4.297288 1.074663 1.824863 12 C 3.701510 3.443573 2.687376 1.315700 2.091258 13 C 2.911877 2.164772 2.172042 2.506581 3.486575 14 H 4.459521 3.808863 2.653291 2.072546 2.415549 15 H 3.808863 2.393171 2.559494 3.246838 4.140037 16 H 2.653291 2.559494 3.056738 2.650591 3.719420 11 12 13 14 15 11 H 0.000000 12 C 2.092314 0.000000 13 C 2.767434 1.507621 0.000000 14 H 3.042359 1.077323 2.195166 0.000000 15 H 3.593708 2.131210 1.086086 2.480443 0.000000 16 H 2.472924 2.141080 1.084543 3.069301 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2292287 2.4630699 1.8971833 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3807476210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691082940 A.U. after 10 cycles Convg = 0.2510D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-15 1.36D-08. Inverted reduced A of dimension 313 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 -0.000318416 0.000476123 -0.000151080 2 1 -0.000035742 0.000008712 -0.000027096 3 1 -0.000125338 0.000127334 0.000250278 4 6 -0.000101444 -0.000443837 -0.000070784 5 6 -0.000023332 -0.000043623 0.000062191 6 1 0.000085000 -0.000111522 -0.000244633 7 1 0.000006698 -0.000018527 0.000014170 8 1 -0.000012882 0.000005296 0.000024790 9 6 0.000318335 0.000476189 0.000151065 10 1 0.000035741 0.000008718 0.000027096 11 1 0.000125320 0.000127351 -0.000250291 12 6 0.000101520 -0.000443829 0.000070798 13 6 0.000023338 -0.000043623 -0.000062190 14 1 -0.000084984 -0.000111532 0.000244644 15 1 -0.000006695 -0.000018528 -0.000014170 16 1 0.000012881 0.000005297 -0.000024790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476189 RMS 0.000176433 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 11.30948 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940970 -1.082262 -0.398750 2 1 0 -2.504901 -1.870947 0.061858 3 1 0 -1.719820 -1.202137 -1.443627 4 6 0 -1.537731 -0.029682 0.279873 5 6 0 -0.723512 1.106034 -0.285922 6 1 0 -1.771595 0.050743 1.328462 7 1 0 -1.197274 2.050428 -0.033941 8 1 0 -0.683165 1.037319 -1.367596 9 6 0 1.941152 -1.081924 0.398781 10 1 0 2.505216 -1.870527 -0.061805 11 1 0 1.720022 -1.201807 1.443661 12 6 0 1.537736 -0.029431 -0.279872 13 6 0 0.723326 1.106164 0.285890 14 1 0 1.771587 0.051004 -1.328463 15 1 0 1.196929 2.050631 0.033882 16 1 0 0.682991 1.037473 1.367566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073407 0.000000 3 H 1.074730 1.824868 0.000000 4 C 1.315696 2.091221 2.092429 0.000000 5 C 2.506706 3.486648 2.767773 1.507623 0.000000 6 H 2.072595 2.415557 3.042510 1.077358 2.195074 7 H 3.240357 4.134761 3.583218 2.131021 1.086197 8 H 2.648274 3.717536 2.468926 2.140777 1.084605 9 C 3.963197 4.528075 4.100200 3.636479 3.515169 10 H 4.528075 5.011642 4.495231 4.455432 4.397139 11 H 4.100199 4.495231 4.490985 3.652565 3.780006 12 C 3.636480 4.455432 3.652566 3.125990 2.530329 13 C 3.515170 4.397139 3.780007 2.530329 1.555735 14 H 3.991458 4.890321 3.711274 3.680332 2.902672 15 H 4.455177 5.392875 4.612045 3.444790 2.163939 16 H 3.807666 4.508485 4.323443 2.693233 2.171860 6 7 8 9 10 6 H 0.000000 7 H 2.486910 0.000000 8 H 3.070299 1.751952 0.000000 9 C 3.991457 4.455176 3.807666 0.000000 10 H 4.890320 5.392875 4.508484 1.073407 0.000000 11 H 3.711272 4.612045 4.323443 1.074730 1.824868 12 C 3.680331 3.444790 2.693233 1.315696 2.091221 13 C 2.902671 2.163939 2.171860 2.506706 3.486648 14 H 4.428701 3.806261 2.645781 2.072595 2.415557 15 H 3.806260 2.395163 2.554544 3.240358 4.134761 16 H 2.645781 2.554544 3.057368 2.648275 3.717536 11 12 13 14 15 11 H 0.000000 12 C 2.092429 0.000000 13 C 2.767773 1.507623 0.000000 14 H 3.042510 1.077358 2.195074 0.000000 15 H 3.583218 2.131021 1.086197 2.486910 0.000000 16 H 2.468926 2.140777 1.084605 3.070299 1.751952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2667122 2.4332296 1.8861270 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1896949981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691171799 A.U. after 10 cycles Convg = 0.2405D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-07 6.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 22 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= 8.40D-15 1.43D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267948 0.000466860 -0.000139653 2 1 -0.000030592 0.000007928 -0.000029796 3 1 -0.000116740 0.000125361 0.000274431 4 6 -0.000104103 -0.000442352 -0.000073460 5 6 -0.000024753 -0.000031540 0.000063190 6 1 0.000082039 -0.000109930 -0.000267903 7 1 0.000009195 -0.000022340 0.000013296 8 1 -0.000013751 0.000005973 0.000030452 9 6 0.000267869 0.000466915 0.000139639 10 1 0.000030591 0.000007934 0.000029796 11 1 0.000116721 0.000125375 -0.000274442 12 6 0.000104178 -0.000442340 0.000073473 13 6 0.000024757 -0.000031539 -0.000063190 14 1 -0.000082022 -0.000109938 0.000267912 15 1 -0.000009191 -0.000022342 -0.000013295 16 1 0.000013750 0.000005975 -0.000030452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466915 RMS 0.000173904 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 11.62357 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.962351 -1.072972 -0.408750 2 1 0 -2.523766 -1.864967 0.049213 3 1 0 -1.764661 -1.175397 -1.460222 4 6 0 -1.534995 -0.036860 0.280380 5 6 0 -0.724700 1.103306 -0.282125 6 1 0 -1.746174 0.026377 1.334967 7 1 0 -1.198775 2.045478 -0.022088 8 1 0 -0.690091 1.041223 -1.364457 9 6 0 1.962531 -1.072630 0.408780 10 1 0 2.524079 -1.864543 -0.049160 11 1 0 1.764859 -1.175058 1.460255 12 6 0 1.535001 -0.036609 -0.280379 13 6 0 0.724515 1.103436 0.282093 14 1 0 1.746170 0.026633 -1.334967 15 1 0 1.198431 2.045680 0.022030 16 1 0 0.689915 1.041378 1.364427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073393 0.000000 3 H 1.074786 1.824867 0.000000 4 C 1.315698 2.091191 2.092536 0.000000 5 C 2.506790 3.486698 2.768016 1.507636 0.000000 6 H 2.072643 2.415573 3.042643 1.077380 2.195032 7 H 3.233772 4.129438 3.572462 2.130882 1.086303 8 H 2.646099 3.715745 2.465213 2.140470 1.084663 9 C 4.009121 4.569895 4.170814 3.649930 3.526082 10 H 4.569895 5.048804 4.567200 4.463755 4.406469 11 H 4.170814 4.567199 4.581123 3.684648 3.797990 12 C 3.649931 4.463755 3.684649 3.120789 2.530940 13 C 3.526082 4.406469 3.797991 2.530940 1.555174 14 H 3.977453 4.870981 3.713017 3.657789 2.893596 15 H 4.461177 5.398949 4.620857 3.446061 2.163103 16 H 3.827420 4.528175 4.349445 2.699626 2.171660 6 7 8 9 10 6 H 0.000000 7 H 2.493594 0.000000 8 H 3.071174 1.751925 0.000000 9 C 3.977452 4.461177 3.827420 0.000000 10 H 4.870980 5.398948 4.528175 1.073393 0.000000 11 H 3.713016 4.620857 4.349445 1.074786 1.824867 12 C 3.657788 3.446061 2.699626 1.315698 2.091191 13 C 2.893596 2.163103 2.171660 2.506790 3.486698 14 H 4.396022 3.804219 2.639247 2.072643 2.415573 15 H 3.804219 2.397612 2.549077 3.233772 4.129438 16 H 2.639247 2.549077 3.057977 2.646099 3.715745 11 12 13 14 15 11 H 0.000000 12 C 2.092536 0.000000 13 C 2.768016 1.507636 0.000000 14 H 3.042643 1.077380 2.195032 0.000000 15 H 3.572463 2.130882 1.086303 2.493594 0.000000 16 H 2.465213 2.140470 1.084663 3.071174 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3055317 2.4048133 1.8754484 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0116663889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691254851 A.U. after 10 cycles Convg = 0.2368D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 23 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= 8.07D-15 1.45D-08. Inverted reduced A of dimension 314 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 -0.000226589 0.000456738 -0.000126167 2 1 -0.000026624 0.000007772 -0.000031601 3 1 -0.000106869 0.000121022 0.000293124 4 6 -0.000108742 -0.000437100 -0.000077381 5 6 -0.000025106 -0.000023091 0.000061721 6 1 0.000076756 -0.000105990 -0.000285929 7 1 0.000011191 -0.000025424 0.000011895 8 1 -0.000013997 0.000006037 0.000034652 9 6 0.000226511 0.000456784 0.000126154 10 1 0.000026623 0.000007777 0.000031601 11 1 0.000106850 0.000121033 -0.000293132 12 6 0.000108817 -0.000437085 0.000077394 13 6 0.000025109 -0.000023089 -0.000061720 14 1 -0.000076739 -0.000105996 0.000285936 15 1 -0.000011186 -0.000025427 -0.000011894 16 1 0.000013996 0.000006038 -0.000034652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456784 RMS 0.000171355 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 11.93762 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983380 -1.063450 -0.418566 2 1 0 -2.542056 -1.859068 0.036428 3 1 0 -1.809312 -1.147607 -1.475866 4 6 0 -1.531994 -0.044362 0.280574 5 6 0 -0.725918 1.100650 -0.278199 6 1 0 -1.720294 0.000885 1.340418 7 1 0 -1.200351 2.040358 -0.009616 8 1 0 -0.697226 1.045694 -1.361143 9 6 0 1.983559 -1.063104 0.418597 10 1 0 2.542368 -1.858641 -0.036375 11 1 0 1.809505 -1.147261 1.475898 12 6 0 1.532002 -0.044112 -0.280573 13 6 0 0.725733 1.100780 0.278168 14 1 0 1.720294 0.001137 -1.340418 15 1 0 1.200008 2.040560 0.009558 16 1 0 0.697050 1.045850 1.361113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074832 1.824862 0.000000 4 C 1.315708 2.091169 2.092639 0.000000 5 C 2.506840 3.486728 2.768178 1.507660 0.000000 6 H 2.072692 2.415597 3.042764 1.077392 2.195038 7 H 3.227073 4.124053 3.561439 2.130787 1.086405 8 H 2.644074 3.714059 2.461801 2.140162 1.084717 9 C 4.054313 4.610944 4.240519 3.662787 3.536754 10 H 4.610944 5.084945 4.638408 4.471297 4.415606 11 H 4.240519 4.638407 4.669984 3.716289 3.815538 12 C 3.662787 4.471297 3.716290 3.114957 2.531539 13 C 3.536754 4.415606 3.815539 2.531539 1.554617 14 H 3.962368 4.850123 3.714307 3.634153 2.884648 15 H 4.466781 5.404707 4.628920 3.447345 2.162273 16 H 3.847222 4.548092 4.375107 2.706431 2.171448 6 7 8 9 10 6 H 0.000000 7 H 2.500477 0.000000 8 H 3.071926 1.751890 0.000000 9 C 3.962368 4.466781 3.847222 0.000000 10 H 4.850122 5.404707 4.548092 1.073380 0.000000 11 H 3.714307 4.628920 4.375106 1.074832 1.824862 12 C 3.634153 3.447345 2.706431 1.315708 2.091169 13 C 2.884648 2.162273 2.171448 2.506840 3.486728 14 H 4.361712 3.802582 2.633616 2.072692 2.415597 15 H 3.802582 2.400436 2.543242 3.227073 4.124053 16 H 2.633616 2.543242 3.058543 2.644074 3.714059 11 12 13 14 15 11 H 0.000000 12 C 2.092639 0.000000 13 C 2.768178 1.507660 0.000000 14 H 3.042765 1.077392 2.195038 0.000000 15 H 3.561439 2.130787 1.086405 2.500477 0.000000 16 H 2.461801 2.140162 1.084717 3.071926 1.751890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3460827 2.3775054 1.8649995 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8439291517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691332367 A.U. after 10 cycles Convg = 0.2415D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-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 7.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 23 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= 7.77D-15 1.49D-08. Inverted reduced A of dimension 314 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 -0.000189634 0.000445612 -0.000110788 2 1 -0.000023422 0.000007886 -0.000032590 3 1 -0.000095838 0.000114896 0.000307757 4 6 -0.000114928 -0.000429137 -0.000082011 5 6 -0.000024661 -0.000016953 0.000058525 6 1 0.000069693 -0.000100292 -0.000299976 7 1 0.000012698 -0.000027734 0.000010159 8 1 -0.000013756 0.000005690 0.000037575 9 6 0.000189559 0.000445650 0.000110775 10 1 0.000023420 0.000007890 0.000032590 11 1 0.000095819 0.000114904 -0.000307763 12 6 0.000115001 -0.000429119 0.000082024 13 6 0.000024664 -0.000016950 -0.000058524 14 1 -0.000069677 -0.000100296 0.000299981 15 1 -0.000012694 -0.000027737 -0.000010159 16 1 0.000013755 0.000005691 -0.000037575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445650 RMS 0.000168519 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 = 0.31453 NET REACTION COORDINATE UP TO THIS POINT = 12.25215 # 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 -2.004201 -1.053682 -0.428149 2 1 0 -2.560014 -1.853142 0.023576 3 1 0 -1.853856 -1.118875 -1.490457 4 6 0 -1.528823 -0.052140 0.280418 5 6 0 -0.727139 1.098006 -0.274215 6 1 0 -1.694110 -0.025563 1.344729 7 1 0 -1.201955 2.035045 0.003260 8 1 0 -0.704451 1.050555 -1.357705 9 6 0 2.004379 -1.053332 0.428179 10 1 0 2.560325 -1.852711 -0.023523 11 1 0 1.854044 -1.118521 1.490488 12 6 0 1.528832 -0.051890 -0.280416 13 6 0 0.726954 1.098136 0.274184 14 1 0 1.694115 -0.025316 -1.344728 15 1 0 1.201612 2.035247 -0.003318 16 1 0 0.704275 1.050712 1.357675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073368 0.000000 3 H 1.074873 1.824856 0.000000 4 C 1.315727 2.091155 2.092742 0.000000 5 C 2.506859 3.486744 2.768266 1.507697 0.000000 6 H 2.072748 2.415632 3.042882 1.077397 2.195090 7 H 3.220240 4.118584 3.550123 2.130727 1.086501 8 H 2.642203 3.712479 2.458695 2.139853 1.084766 9 C 4.099026 4.651567 4.309458 3.675287 3.547225 10 H 4.651567 5.120556 4.709077 4.478345 4.424591 11 H 4.309458 4.709077 4.757579 3.747697 3.832711 12 C 3.675287 4.478345 3.747697 3.108663 2.532134 13 C 3.547225 4.424591 3.832711 2.532134 1.554068 14 H 3.946542 4.828127 3.715536 3.609591 2.875816 15 H 4.472047 5.410187 4.636373 3.448618 2.161455 16 H 3.866974 4.568125 4.400341 2.713575 2.171232 6 7 8 9 10 6 H 0.000000 7 H 2.507561 0.000000 8 H 3.072557 1.751843 0.000000 9 C 3.946542 4.472047 3.866974 0.000000 10 H 4.828127 5.410187 4.568125 1.073368 0.000000 11 H 3.715535 4.636373 4.400341 1.074873 1.824856 12 C 3.609591 3.448618 2.713575 1.315727 2.091155 13 C 2.875816 2.161455 2.171232 2.506859 3.486744 14 H 4.325881 3.801234 2.628837 2.072748 2.415632 15 H 3.801234 2.403576 2.537137 3.220240 4.118584 16 H 2.628837 2.537137 3.059052 2.642203 3.712479 11 12 13 14 15 11 H 0.000000 12 C 2.092742 0.000000 13 C 2.768266 1.507697 0.000000 14 H 3.042882 1.077397 2.195090 0.000000 15 H 3.550124 2.130727 1.086501 2.507561 0.000000 16 H 2.458695 2.139853 1.084766 3.072557 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3887543 2.3510312 1.8546540 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6840652526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691404263 A.U. after 10 cycles Convg = 0.2490D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-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 7.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 23 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= 7.44D-15 1.52D-08. Inverted reduced A of dimension 314 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 -0.000153038 0.000433816 -0.000093248 2 1 -0.000020625 0.000008072 -0.000032887 3 1 -0.000083731 0.000107491 0.000320451 4 6 -0.000123098 -0.000419668 -0.000087162 5 6 -0.000023584 -0.000012056 0.000053864 6 1 0.000061257 -0.000093321 -0.000311975 7 1 0.000013849 -0.000029398 0.000008118 8 1 -0.000013127 0.000005034 0.000039565 9 6 0.000152965 0.000433845 0.000093235 10 1 0.000020624 0.000008076 0.000032887 11 1 0.000083714 0.000107496 -0.000320456 12 6 0.000123169 -0.000419646 0.000087174 13 6 0.000023586 -0.000012053 -0.000053864 14 1 -0.000061241 -0.000093323 0.000311979 15 1 -0.000013844 -0.000029401 -0.000008117 16 1 0.000013127 0.000005035 -0.000039565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433845 RMS 0.000165616 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 12.56636 # 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 -2.024841 -1.043690 -0.437423 2 1 0 -2.577759 -1.847126 0.010758 3 1 0 -1.898179 -1.089387 -1.503861 4 6 0 -1.525567 -0.060127 0.279886 5 6 0 -0.728339 1.095334 -0.270239 6 1 0 -1.667851 -0.052734 1.347816 7 1 0 -1.203547 2.029540 0.016327 8 1 0 -0.711647 1.055654 -1.354195 9 6 0 2.025017 -1.043337 0.437453 10 1 0 2.578070 -1.846692 -0.010706 11 1 0 1.898362 -1.089025 1.503892 12 6 0 1.525577 -0.059878 -0.279884 13 6 0 0.728155 1.095465 0.270208 14 1 0 1.667860 -0.052492 -1.347815 15 1 0 1.203205 2.029742 -0.016385 16 1 0 0.711470 1.055813 1.354165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073356 0.000000 3 H 1.074905 1.824848 0.000000 4 C 1.315753 2.091149 2.092838 0.000000 5 C 2.506850 3.486744 2.768276 1.507747 0.000000 6 H 2.072804 2.415678 3.042986 1.077392 2.195187 7 H 3.213279 4.113032 3.538529 2.130697 1.086592 8 H 2.640492 3.711011 2.455903 2.139545 1.084811 9 C 4.143279 4.691875 4.377475 3.687571 3.557487 10 H 4.691875 5.155873 4.779103 4.485097 4.433421 11 H 4.377474 4.779103 4.843583 3.778903 3.849484 12 C 3.687571 4.485097 3.778903 3.102068 2.532735 13 C 3.557487 4.433421 3.849484 2.532735 1.553531 14 H 3.930310 4.805384 3.717006 3.584333 2.867132 15 H 4.477002 5.415398 4.643289 3.449859 2.160654 16 H 3.886528 4.588117 4.424981 2.720979 2.171014 6 7 8 9 10 6 H 0.000000 7 H 2.514818 0.000000 8 H 3.073063 1.751784 0.000000 9 C 3.930310 4.477002 3.886528 0.000000 10 H 4.805384 5.415398 4.588117 1.073356 0.000000 11 H 3.717006 4.643289 4.424981 1.074905 1.824848 12 C 3.584333 3.449859 2.720979 1.315753 2.091149 13 C 2.867132 2.160654 2.171014 2.506850 3.486744 14 H 4.288752 3.800094 2.624897 2.072804 2.415678 15 H 3.800094 2.406974 2.530858 3.213279 4.113032 16 H 2.624897 2.530858 3.059489 2.640492 3.711011 11 12 13 14 15 11 H 0.000000 12 C 2.092838 0.000000 13 C 2.768276 1.507747 0.000000 14 H 3.042986 1.077392 2.195187 0.000000 15 H 3.538529 2.130697 1.086592 2.514818 0.000000 16 H 2.455903 2.139545 1.084811 3.073063 1.751784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4337231 2.3252849 1.8443563 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5309998699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691469782 A.U. after 10 cycles Convg = 0.2500D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 4.05D-06. 23 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= 7.09D-15 1.54D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115747 0.000418238 -0.000073921 2 1 -0.000017996 0.000008204 -0.000032395 3 1 -0.000070367 0.000098390 0.000328944 4 6 -0.000131836 -0.000405984 -0.000091670 5 6 -0.000021906 -0.000007969 0.000047837 6 1 0.000051461 -0.000084760 -0.000319760 7 1 0.000014579 -0.000030274 0.000005838 8 1 -0.000012128 0.000004129 0.000040489 9 6 0.000115677 0.000418260 0.000073909 10 1 0.000017994 0.000008208 0.000032395 11 1 0.000070350 0.000098393 -0.000328948 12 6 0.000131905 -0.000405960 0.000091682 13 6 0.000021908 -0.000007966 -0.000047837 14 1 -0.000051447 -0.000084760 0.000319763 15 1 -0.000014574 -0.000030277 -0.000005837 16 1 0.000012128 0.000004130 -0.000040489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418260 RMS 0.000161574 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 12.88053 # 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 -2.045391 -1.033468 -0.446362 2 1 0 -2.595456 -1.840947 -0.001980 3 1 0 -1.942313 -1.059224 -1.516032 4 6 0 -1.522298 -0.068288 0.278961 5 6 0 -0.729504 1.092592 -0.266318 6 1 0 -1.641648 -0.080500 1.349640 7 1 0 -1.205099 2.023831 0.029437 8 1 0 -0.718732 1.060868 -1.350651 9 6 0 2.045565 -1.033111 0.446391 10 1 0 2.595765 -1.840510 0.002032 11 1 0 1.942491 -1.058855 1.516062 12 6 0 1.522309 -0.068039 -0.278959 13 6 0 0.729320 1.092722 0.266287 14 1 0 1.641662 -0.080262 -1.349638 15 1 0 1.204759 2.024033 -0.029494 16 1 0 0.718554 1.061027 1.350621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073344 0.000000 3 H 1.074934 1.824839 0.000000 4 C 1.315786 2.091152 2.092933 0.000000 5 C 2.506812 3.486732 2.768213 1.507811 0.000000 6 H 2.072867 2.415739 3.043087 1.077380 2.195330 7 H 3.206174 4.107381 3.526640 2.130689 1.086677 8 H 2.638940 3.709654 2.453425 2.139240 1.084851 9 C 4.187234 4.732093 4.444655 3.699806 3.567573 10 H 4.732093 5.191222 4.848617 4.491760 4.442129 11 H 4.444655 4.848617 4.928012 3.810040 3.865897 12 C 3.699806 4.491760 3.810040 3.095304 2.533355 13 C 3.567573 4.442129 3.865897 2.533355 1.553008 14 H 3.913933 4.782192 3.718996 3.558528 2.858600 15 H 4.481692 5.420374 4.649767 3.451056 2.159870 16 H 3.905823 4.607998 4.448975 2.728594 2.170797 6 7 8 9 10 6 H 0.000000 7 H 2.522245 0.000000 8 H 3.073446 1.751711 0.000000 9 C 3.913933 4.481692 3.905823 0.000000 10 H 4.782192 5.420374 4.607998 1.073344 0.000000 11 H 3.718996 4.649767 4.448975 1.074934 1.824839 12 C 3.558528 3.451056 2.728594 1.315786 2.091152 13 C 2.858600 2.159870 2.170797 2.506812 3.486732 14 H 4.250439 3.799093 2.621763 2.072867 2.415739 15 H 3.799093 2.410579 2.524472 3.206174 4.107381 16 H 2.621763 2.524472 3.059847 2.638940 3.709654 11 12 13 14 15 11 H 0.000000 12 C 2.092933 0.000000 13 C 2.768213 1.507811 0.000000 14 H 3.043087 1.077380 2.195330 0.000000 15 H 3.526640 2.130689 1.086677 2.522245 0.000000 16 H 2.453425 2.139240 1.084851 3.073446 1.751711 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4812776 2.3000891 1.8340246 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3829232473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691528076 A.U. after 10 cycles Convg = 0.2468D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-10 4.02D-06. 21 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= 6.77D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074759 0.000400130 -0.000052229 2 1 -0.000015328 0.000008177 -0.000031179 3 1 -0.000055804 0.000088062 0.000335678 4 6 -0.000142311 -0.000389860 -0.000095742 5 6 -0.000019702 -0.000004024 0.000040429 6 1 0.000040538 -0.000075038 -0.000325532 7 1 0.000015012 -0.000030479 0.000003284 8 1 -0.000010809 0.000003008 0.000040619 9 6 0.000074692 0.000400144 0.000052218 10 1 0.000015327 0.000008180 0.000031179 11 1 0.000055789 0.000088062 -0.000335682 12 6 0.000142377 -0.000389834 0.000095753 13 6 0.000019703 -0.000004021 -0.000040429 14 1 -0.000040525 -0.000075035 0.000325535 15 1 -0.000015007 -0.000030481 -0.000003283 16 1 0.000010809 0.000003008 -0.000040619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400144 RMS 0.000157173 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 13.19464 # 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 -2.065926 -1.023013 -0.454928 2 1 0 -2.613264 -1.834527 -0.014575 3 1 0 -1.986243 -1.028502 -1.526914 4 6 0 -1.519098 -0.076577 0.277626 5 6 0 -0.730615 1.089734 -0.262507 6 1 0 -1.615679 -0.108699 1.350168 7 1 0 -1.206586 2.017911 0.042419 8 1 0 -0.725612 1.066061 -1.347123 9 6 0 2.066098 -1.022652 0.454957 10 1 0 2.613573 -1.834087 0.014627 11 1 0 1.986416 -1.028124 1.526943 12 6 0 1.519111 -0.076329 -0.277624 13 6 0 0.730431 1.089865 0.262476 14 1 0 1.615698 -0.108466 -1.350165 15 1 0 1.206247 2.018113 -0.042476 16 1 0 0.725432 1.066221 1.347093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074957 1.824829 0.000000 4 C 1.315826 2.091164 2.093024 0.000000 5 C 2.506747 3.486709 2.768077 1.507890 0.000000 6 H 2.072936 2.415818 3.043181 1.077360 2.195518 7 H 3.198912 4.101618 3.514442 2.130696 1.086757 8 H 2.637552 3.708413 2.451267 2.138937 1.084886 9 C 4.231019 4.772424 4.511022 3.712161 3.577504 10 H 4.772424 5.226919 4.917685 4.498553 4.450744 11 H 4.511022 4.917685 5.010795 3.841206 3.881973 12 C 3.712161 4.498553 3.841206 3.088530 2.534008 13 C 3.577504 4.450744 3.881973 2.534008 1.552502 14 H 3.897717 4.758908 3.721785 3.532374 2.850239 15 H 4.486165 5.425152 4.655900 3.452202 2.159105 16 H 3.924775 4.627675 4.472244 2.736360 2.170584 6 7 8 9 10 6 H 0.000000 7 H 2.529829 0.000000 8 H 3.073704 1.751623 0.000000 9 C 3.897717 4.486165 3.924775 0.000000 10 H 4.758908 5.425152 4.627675 1.073334 0.000000 11 H 3.721785 4.655900 4.472244 1.074957 1.824829 12 C 3.532374 3.452202 2.736360 1.315826 2.091164 13 C 2.850239 2.159105 2.170584 2.506747 3.486709 14 H 4.211127 3.798164 2.619399 2.072936 2.415818 15 H 3.798164 2.414326 2.518052 3.198912 4.101618 16 H 2.619399 2.518052 3.060119 2.637552 3.708413 11 12 13 14 15 11 H 0.000000 12 C 2.093024 0.000000 13 C 2.768077 1.507890 0.000000 14 H 3.043181 1.077360 2.195518 0.000000 15 H 3.514442 2.130696 1.086757 2.529829 0.000000 16 H 2.451267 2.138937 1.084886 3.073704 1.751623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5317011 2.2752875 1.8235849 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2382448736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691577979 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-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 7.39D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.96D-06. 21 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= 6.43D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028832 0.000378212 -0.000028048 2 1 -0.000012474 0.000007872 -0.000029095 3 1 -0.000039983 0.000076427 0.000339570 4 6 -0.000154129 -0.000370336 -0.000098971 5 6 -0.000016973 0.000000079 0.000031600 6 1 0.000028551 -0.000064133 -0.000328196 7 1 0.000015085 -0.000029860 0.000000504 8 1 -0.000009167 0.000001720 0.000039812 9 6 0.000028768 0.000378217 0.000028037 10 1 0.000012472 0.000007875 0.000029095 11 1 0.000039971 0.000076424 -0.000339573 12 6 0.000154191 -0.000370307 0.000098981 13 6 0.000016974 0.000000081 -0.000031600 14 1 -0.000028540 -0.000064128 0.000328198 15 1 -0.000015080 -0.000029863 -0.000000503 16 1 0.000009167 0.000001721 -0.000039812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378217 RMS 0.000152191 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 13.50883 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086544 -1.012319 -0.463085 2 1 0 -2.631382 -1.827770 -0.026949 3 1 0 -2.029963 -0.997343 -1.536466 4 6 0 -1.516067 -0.084945 0.275869 5 6 0 -0.731652 1.086706 -0.258870 6 1 0 -1.590152 -0.137148 1.349382 7 1 0 -1.207978 2.011777 0.055069 8 1 0 -0.732170 1.071070 -1.343674 9 6 0 2.086714 -1.011955 0.463114 10 1 0 2.631690 -1.827326 0.027001 11 1 0 2.030131 -0.996957 1.536494 12 6 0 1.516081 -0.084698 -0.275866 13 6 0 0.731469 1.086836 0.258839 14 1 0 1.590175 -0.136919 -1.349378 15 1 0 1.207639 2.011979 -0.055126 16 1 0 0.731990 1.071231 1.343644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073324 0.000000 3 H 1.074976 1.824817 0.000000 4 C 1.315872 2.091187 2.093112 0.000000 5 C 2.506659 3.486679 2.767873 1.507985 0.000000 6 H 2.073008 2.415915 3.043269 1.077332 2.195749 7 H 3.191476 4.095720 3.501920 2.130707 1.086830 8 H 2.636337 3.707296 2.449441 2.138641 1.084917 9 C 4.274801 4.813122 4.576632 3.724841 3.587314 10 H 4.813122 5.263348 4.986412 4.505742 4.459302 11 H 4.576632 4.986412 5.091900 3.872526 3.897746 12 C 3.724841 4.505742 3.872526 3.081937 2.534715 13 C 3.587314 4.459302 3.897747 2.534715 1.552013 14 H 3.882023 4.735962 3.725685 3.506118 2.842067 15 H 4.490484 5.429783 4.661807 3.453291 2.158354 16 H 3.943296 4.647042 4.494710 2.744203 2.170377 6 7 8 9 10 6 H 0.000000 7 H 2.537554 0.000000 8 H 3.073837 1.751516 0.000000 9 C 3.882023 4.490484 3.943296 0.000000 10 H 4.735962 5.429783 4.647042 1.073324 0.000000 11 H 3.725685 4.661807 4.494710 1.074976 1.824817 12 C 3.506118 3.453291 2.744203 1.315872 2.091187 13 C 2.842067 2.158354 2.170377 2.506659 3.486679 14 H 4.171065 3.797239 2.617739 2.073008 2.415915 15 H 3.797239 2.418129 2.511678 3.191476 4.095720 16 H 2.617739 2.511678 3.060302 2.636337 3.707296 11 12 13 14 15 11 H 0.000000 12 C 2.093112 0.000000 13 C 2.767873 1.507985 0.000000 14 H 3.043269 1.077332 2.195749 0.000000 15 H 3.501920 2.130707 1.086830 2.537554 0.000000 16 H 2.449441 2.138641 1.084917 3.073837 1.751516 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5853447 2.2506915 1.8129486 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0949827832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691618136 A.U. after 10 cycles Convg = 0.2638D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 7.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.88D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 1.53D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023431 0.000352062 -0.000001296 2 1 -0.000009284 0.000007149 -0.000026016 3 1 -0.000022926 0.000063598 0.000340115 4 6 -0.000167049 -0.000347413 -0.000101157 5 6 -0.000013791 0.000004698 0.000021545 6 1 0.000015646 -0.000052220 -0.000327190 7 1 0.000014720 -0.000028248 -0.000002381 8 1 -0.000007231 0.000000358 0.000037917 9 6 -0.000023490 0.000352058 0.000001286 10 1 0.000009283 0.000007151 0.000026016 11 1 0.000022916 0.000063593 -0.000340117 12 6 0.000167108 -0.000347383 0.000101167 13 6 0.000013790 0.000004700 -0.000021545 14 1 -0.000015637 -0.000052213 0.000327191 15 1 -0.000014715 -0.000028250 0.000002382 16 1 0.000007231 0.000000359 -0.000037917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352062 RMS 0.000146857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.82314 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.107368 -1.001381 -0.470782 2 1 0 -2.650072 -1.820543 -0.038984 3 1 0 -2.073445 -0.965927 -1.544649 4 6 0 -1.513342 -0.093321 0.273674 5 6 0 -0.732586 1.083432 -0.255503 6 1 0 -1.565365 -0.165590 1.347281 7 1 0 -1.209236 2.005430 0.067096 8 1 0 -0.738239 1.075666 -1.340404 9 6 0 2.107537 -1.001013 0.470810 10 1 0 2.650378 -1.820095 0.039036 11 1 0 2.073607 -0.965534 1.544677 12 6 0 1.513358 -0.093074 -0.273671 13 6 0 0.732403 1.083562 0.255472 14 1 0 1.565392 -0.165365 -1.347276 15 1 0 1.208898 2.005632 -0.067153 16 1 0 0.738058 1.075828 1.340374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073314 0.000000 3 H 1.074988 1.824800 0.000000 4 C 1.315923 2.091221 2.093192 0.000000 5 C 2.506555 3.486646 2.767611 1.508096 0.000000 6 H 2.073081 2.416027 3.043344 1.077293 2.196017 7 H 3.183845 4.089661 3.489060 2.130706 1.086898 8 H 2.635314 3.706322 2.447977 2.138355 1.084944 9 C 4.318798 4.854519 4.641542 3.738119 3.597045 10 H 4.854519 5.301024 5.054915 4.513687 4.467848 11 H 4.641542 5.054915 5.171264 3.904153 3.913263 12 C 3.738119 4.513687 3.904153 3.075793 2.535500 13 C 3.597045 4.467848 3.913263 2.535500 1.551544 14 H 3.867342 4.713956 3.731085 3.480126 2.834107 15 H 4.494737 5.434340 4.667647 3.454324 2.157612 16 H 3.961254 4.665942 4.516267 2.752010 2.170178 6 7 8 9 10 6 H 0.000000 7 H 2.545394 0.000000 8 H 3.073842 1.751387 0.000000 9 C 3.867342 4.494737 3.961254 0.000000 10 H 4.713956 5.434340 4.665942 1.073314 0.000000 11 H 3.731085 4.667647 4.516267 1.074988 1.824800 12 C 3.480126 3.454324 2.752010 1.315923 2.091221 13 C 2.834107 2.157612 2.170178 2.506555 3.486646 14 H 4.130651 3.796230 2.616662 2.073081 2.416027 15 H 3.796230 2.421858 2.505464 3.183845 4.089661 16 H 2.616662 2.505464 3.060396 2.635314 3.706322 11 12 13 14 15 11 H 0.000000 12 C 2.093192 0.000000 13 C 2.767611 1.508096 0.000000 14 H 3.043344 1.077293 2.196017 0.000000 15 H 3.489060 2.130706 1.086898 2.545394 0.000000 16 H 2.447977 2.138355 1.084944 3.073842 1.751387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.6426549 2.2260644 1.8020034 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9506076173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691647053 A.U. after 10 cycles Convg = 0.2812D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.67D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.79D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-15 1.52D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083157 0.000320981 0.000027957 2 1 -0.000005576 0.000005813 -0.000021727 3 1 -0.000004790 0.000049786 0.000335606 4 6 -0.000180081 -0.000320962 -0.000102194 5 6 -0.000010301 0.000010215 0.000010769 6 1 0.000002127 -0.000039618 -0.000320818 7 1 0.000013740 -0.000025330 -0.000005097 8 1 -0.000005059 -0.000000894 0.000034614 9 6 -0.000083212 0.000320967 -0.000027967 10 1 0.000005574 0.000005814 0.000021727 11 1 0.000004781 0.000049777 -0.000335608 12 6 0.000180135 -0.000320929 0.000102204 13 6 0.000010300 0.000010216 -0.000010770 14 1 -0.000002120 -0.000039609 0.000320820 15 1 -0.000013736 -0.000025332 0.000005097 16 1 0.000005059 -0.000000894 -0.000034614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335608 RMS 0.000141302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 14.13741 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128555 -0.990202 -0.477945 2 1 0 -2.669697 -1.812653 -0.050487 3 1 0 -2.116592 -0.934558 -1.551427 4 6 0 -1.511132 -0.101590 0.271023 5 6 0 -0.733368 1.079803 -0.252559 6 1 0 -1.541795 -0.193610 1.343890 7 1 0 -1.210304 1.998889 0.078034 8 1 0 -0.743544 1.079495 -1.337476 9 6 0 2.128722 -0.989830 0.477973 10 1 0 2.670002 -1.812203 0.050539 11 1 0 2.116749 -0.934158 1.551453 12 6 0 1.511149 -0.101343 -0.271020 13 6 0 0.733186 1.079934 0.252529 14 1 0 1.541828 -0.193389 -1.343884 15 1 0 1.209968 1.999091 -0.078091 16 1 0 0.743362 1.079658 1.337446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073304 0.000000 3 H 1.074989 1.824773 0.000000 4 C 1.315977 2.091263 2.093261 0.000000 5 C 2.506445 3.486618 2.767312 1.508225 0.000000 6 H 2.073144 2.416143 3.043395 1.077243 2.196312 7 H 3.175998 4.083405 3.475861 2.130670 1.086958 8 H 2.634520 3.705527 2.446926 2.138089 1.084965 9 C 4.363277 4.897053 4.705763 3.752377 3.606746 10 H 4.897053 5.340654 5.123283 4.522907 4.476438 11 H 4.705763 5.123283 5.248718 3.936266 3.928571 12 C 3.752377 4.522907 3.936266 3.070503 2.536396 13 C 3.606746 4.476438 3.928571 2.536396 1.551095 14 H 3.854410 4.693808 3.738508 3.454984 2.826398 15 H 4.499054 5.438929 4.673651 3.455303 2.156869 16 H 3.978426 4.684100 4.536737 2.759592 2.169988 6 7 8 9 10 6 H 0.000000 7 H 2.553298 0.000000 8 H 3.073716 1.751234 0.000000 9 C 3.854410 4.499054 3.978426 0.000000 10 H 4.693808 5.438929 4.684100 1.073304 0.000000 11 H 3.738508 4.673651 4.536737 1.074989 1.824773 12 C 3.454984 3.455303 2.759592 1.315977 2.091263 13 C 2.826398 2.156869 2.169988 2.506445 3.486618 14 H 4.090582 3.795019 2.615951 2.073144 2.416143 15 H 3.795019 2.425302 2.499583 3.175998 4.083405 16 H 2.615951 2.499583 3.060408 2.634520 3.705527 11 12 13 14 15 11 H 0.000000 12 C 2.093261 0.000000 13 C 2.767312 1.508225 0.000000 14 H 3.043395 1.077243 2.196312 0.000000 15 H 3.475861 2.130670 1.086958 2.553298 0.000000 16 H 2.446926 2.138089 1.084965 3.073716 1.751234 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7041978 2.2010965 1.7906019 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8016967827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691663184 A.U. after 10 cycles Convg = 0.2974D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.71D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 1.45D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151205 0.000283903 0.000059320 2 1 -0.000001038 0.000003621 -0.000015937 3 1 0.000013966 0.000035448 0.000322706 4 6 -0.000190884 -0.000290838 -0.000102101 5 6 -0.000006845 0.000017158 0.000000424 6 1 -0.000011339 -0.000026970 -0.000305857 7 1 0.000011852 -0.000020639 -0.000007107 8 1 -0.000002794 -0.000001688 0.000029399 9 6 -0.000151253 0.000283876 -0.000059328 10 1 0.000001037 0.000003622 0.000015937 11 1 -0.000013972 0.000035437 -0.000322707 12 6 0.000190933 -0.000290803 0.000102109 13 6 0.000006842 0.000017160 -0.000000425 14 1 0.000011343 -0.000026959 0.000305858 15 1 -0.000011848 -0.000020641 0.000007107 16 1 0.000002795 -0.000001688 -0.000029399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322707 RMS 0.000135482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128054 -0.990124 -0.477942 2 1 0 -2.668642 -1.813077 -0.050787 3 1 0 -2.116696 -0.933595 -1.550972 4 6 0 -1.510645 -0.101886 0.270853 5 6 0 -0.733434 1.080021 -0.252356 6 1 0 -1.540658 -0.194776 1.343267 7 1 0 -1.210466 1.998812 0.078794 8 1 0 -0.743910 1.080202 -1.337234 9 6 0 2.128221 -0.989752 0.477970 10 1 0 2.668948 -1.812628 0.050838 11 1 0 2.116853 -0.933194 1.550997 12 6 0 1.510662 -0.101639 -0.270850 13 6 0 0.733252 1.080152 0.252325 14 1 0 1.540691 -0.194555 -1.343261 15 1 0 1.210129 1.999013 -0.078851 16 1 0 0.743728 1.080365 1.337203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073288 0.000000 3 H 1.074578 1.824469 0.000000 4 C 1.315620 2.091073 2.092387 0.000000 5 C 2.506263 3.486499 2.766671 1.508213 0.000000 6 H 2.072296 2.415498 3.042086 1.076847 2.196071 7 H 3.175793 4.083328 3.475111 2.130710 1.086920 8 H 2.634480 3.705482 2.446549 2.138026 1.084929 9 C 4.362299 4.895645 4.705218 3.751340 3.606440 10 H 4.895646 5.338557 5.122585 4.521508 4.476108 11 H 4.705218 5.122584 5.248347 3.935554 3.928009 12 C 3.751340 4.521507 3.935554 3.069485 2.536263 13 C 3.606440 4.476107 3.928010 2.536263 1.551087 14 H 3.852453 4.691330 3.737084 3.453202 2.825998 15 H 4.498631 5.438537 4.672803 3.455239 2.156870 16 H 3.978544 4.684313 4.536476 2.759894 2.169955 6 7 8 9 10 6 H 0.000000 7 H 2.553379 0.000000 8 H 3.073346 1.751186 0.000000 9 C 3.852453 4.498631 3.978544 0.000000 10 H 4.691332 5.438538 4.684314 1.073290 0.000000 11 H 3.737084 4.672803 4.536475 1.074577 1.824470 12 C 3.453202 3.455239 2.759894 1.315620 2.091074 13 C 2.825998 2.156870 2.169955 2.506263 3.486501 14 H 4.088049 3.794992 2.616188 2.072297 2.415499 15 H 3.794991 2.425723 2.499202 3.175793 4.083329 16 H 2.616188 2.499202 3.060340 2.634480 3.705484 11 12 13 14 15 11 H 0.000000 12 C 2.092386 0.000000 13 C 2.766670 1.508213 0.000000 14 H 3.042086 1.076848 2.196072 0.000000 15 H 3.475111 2.130710 1.086920 2.553379 0.000000 16 H 2.446549 2.138026 1.084929 3.073347 1.751186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7043512 2.2021685 1.7911455 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8318649700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691664145 A.U. after 8 cycles Convg = 0.2410D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 7.08D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-10 3.71D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 1.46D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 56.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043977 0.000023991 -0.000015212 2 1 -0.000003720 0.000001055 -0.000001887 3 1 -0.000007685 0.000005719 -0.000000098 4 6 0.000004142 -0.000017132 -0.000006159 5 6 -0.000001593 -0.000007842 0.000005824 6 1 0.000004219 -0.000005102 -0.000001030 7 1 -0.000000108 -0.000001306 0.000001819 8 1 -0.000000914 0.000000612 0.000000672 9 6 0.000044709 0.000022843 0.000013658 10 1 0.000003002 0.000002147 0.000002439 11 1 0.000007684 0.000005758 0.000001148 12 6 -0.000004143 -0.000017142 0.000005792 13 6 0.000001595 -0.000007814 -0.000005871 14 1 -0.000004225 -0.000005081 0.000001340 15 1 0.000000101 -0.000001324 -0.000001812 16 1 0.000000912 0.000000618 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044709 RMS 0.000011783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0000820162 Magnitude of analytic gradient = 0.0000816354 Magnitude of difference = 0.0000019861 Angle between gradients (degrees)= 1.3650 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31494 NET REACTION COORDINATE UP TO THIS POINT = 14.45234 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000819 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00121 0.31431 3 -0.00461 0.62851 4 -0.00959 0.94271 5 -0.01545 1.25688 6 -0.02160 1.57104 7 -0.02761 1.88517 8 -0.03319 2.19925 9 -0.03817 2.51323 10 -0.04250 2.82710 11 -0.04625 3.14096 12 -0.04951 3.45494 13 -0.05236 3.76905 14 -0.05488 4.08325 15 -0.05709 4.39748 16 -0.05905 4.71172 17 -0.06077 5.02598 18 -0.06228 5.34023 19 -0.06362 5.65449 20 -0.06479 5.96874 21 -0.06582 6.28300 22 -0.06673 6.59725 23 -0.06752 6.91152 24 -0.06822 7.22580 25 -0.06883 7.54009 26 -0.06935 7.85435 27 -0.06980 8.16863 28 -0.07018 8.48285 29 -0.07050 8.79707 30 -0.07076 9.11124 31 -0.07098 9.42533 32 -0.07116 9.73933 33 -0.07132 10.05327 34 -0.07145 10.36716 35 -0.07156 10.68124 36 -0.07167 10.99536 37 -0.07176 11.30948 38 -0.07185 11.62357 39 -0.07193 11.93762 40 -0.07201 12.25215 41 -0.07208 12.56636 42 -0.07215 12.88053 43 -0.07221 13.19464 44 -0.07226 13.50883 45 -0.07230 13.82314 46 -0.07233 14.13741 47 -0.07234 14.45234 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128054 -0.990124 -0.477942 2 1 0 -2.668642 -1.813077 -0.050787 3 1 0 -2.116696 -0.933595 -1.550972 4 6 0 -1.510645 -0.101886 0.270853 5 6 0 -0.733434 1.080021 -0.252356 6 1 0 -1.540658 -0.194776 1.343267 7 1 0 -1.210466 1.998812 0.078794 8 1 0 -0.743910 1.080202 -1.337234 9 6 0 2.128221 -0.989752 0.477970 10 1 0 2.668948 -1.812628 0.050838 11 1 0 2.116853 -0.933194 1.550997 12 6 0 1.510662 -0.101639 -0.270850 13 6 0 0.733252 1.080152 0.252325 14 1 0 1.540691 -0.194555 -1.343261 15 1 0 1.210129 1.999013 -0.078851 16 1 0 0.743728 1.080365 1.337203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073288 0.000000 3 H 1.074578 1.824469 0.000000 4 C 1.315620 2.091073 2.092387 0.000000 5 C 2.506263 3.486499 2.766671 1.508213 0.000000 6 H 2.072296 2.415498 3.042086 1.076847 2.196071 7 H 3.175793 4.083328 3.475111 2.130710 1.086920 8 H 2.634480 3.705482 2.446549 2.138026 1.084929 9 C 4.362299 4.895645 4.705218 3.751340 3.606440 10 H 4.895646 5.338557 5.122585 4.521508 4.476108 11 H 4.705218 5.122584 5.248347 3.935554 3.928009 12 C 3.751340 4.521507 3.935554 3.069485 2.536263 13 C 3.606440 4.476107 3.928010 2.536263 1.551087 14 H 3.852453 4.691330 3.737084 3.453202 2.825998 15 H 4.498631 5.438537 4.672803 3.455239 2.156870 16 H 3.978544 4.684313 4.536476 2.759894 2.169955 6 7 8 9 10 6 H 0.000000 7 H 2.553379 0.000000 8 H 3.073346 1.751186 0.000000 9 C 3.852453 4.498631 3.978544 0.000000 10 H 4.691332 5.438538 4.684314 1.073290 0.000000 11 H 3.737084 4.672803 4.536475 1.074577 1.824470 12 C 3.453202 3.455239 2.759894 1.315620 2.091074 13 C 2.825998 2.156870 2.169955 2.506263 3.486501 14 H 4.088049 3.794992 2.616188 2.072297 2.415499 15 H 3.794991 2.425723 2.499202 3.175793 4.083329 16 H 2.616188 2.499202 3.060340 2.634480 3.705484 11 12 13 14 15 11 H 0.000000 12 C 2.092386 0.000000 13 C 2.766670 1.508213 0.000000 14 H 3.042086 1.076848 2.196072 0.000000 15 H 3.475111 2.130710 1.086920 2.553379 0.000000 16 H 2.446549 2.138026 1.084929 3.073347 1.751186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7043512 2.2021685 1.7911455 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04809 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75844 -0.75501 -0.64690 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59835 -0.55396 -0.52315 -0.50032 -0.47354 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35771 Alpha virt. eigenvalues -- 0.19076 0.19596 0.28436 0.28796 0.30650 Alpha virt. eigenvalues -- 0.32493 0.33130 0.35814 0.36383 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38857 0.43957 0.50102 0.52804 Alpha virt. eigenvalues -- 0.59323 0.61890 0.84700 0.90396 0.93233 Alpha virt. eigenvalues -- 0.94700 0.94796 1.01733 1.02438 1.05226 Alpha virt. eigenvalues -- 1.08841 1.09194 1.12126 1.12278 1.14938 Alpha virt. eigenvalues -- 1.19770 1.22973 1.27961 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35043 1.37236 1.40348 1.40372 1.44132 Alpha virt. eigenvalues -- 1.46254 1.48757 1.62207 1.62851 1.65963 Alpha virt. eigenvalues -- 1.72730 1.77109 1.97779 2.18740 2.25882 Alpha virt. eigenvalues -- 2.48881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187315 0.396367 0.399967 0.548919 -0.078367 -0.040250 2 H 0.396367 0.467262 -0.021816 -0.051152 0.002629 -0.002167 3 H 0.399967 -0.021816 0.471943 -0.055036 -0.001972 0.002329 4 C 0.548919 -0.051152 -0.055036 5.266849 0.267387 0.398169 5 C -0.078367 0.002629 -0.001972 0.267387 5.458838 -0.041281 6 H -0.040250 -0.002167 0.002329 0.398169 -0.041281 0.461301 7 H 0.000601 -0.000064 0.000077 -0.048754 0.387699 -0.000204 8 H 0.001949 0.000056 0.002360 -0.050446 0.391211 0.002268 9 C -0.000061 0.000005 0.000000 0.000719 0.000824 0.000053 10 H 0.000005 0.000000 0.000000 0.000006 -0.000071 0.000001 11 H 0.000000 0.000000 0.000000 0.000031 0.000000 0.000029 12 C 0.000719 0.000006 0.000031 0.001657 -0.090597 0.000176 13 C 0.000824 -0.000071 0.000000 -0.090597 0.248146 -0.000367 14 H 0.000053 0.000001 0.000029 0.000176 -0.000367 0.000018 15 H -0.000049 0.000001 0.000000 0.003922 -0.044978 -0.000026 16 H 0.000086 0.000001 0.000004 -0.001296 -0.041212 0.001947 7 8 9 10 11 12 1 C 0.000601 0.001949 -0.000061 0.000005 0.000000 0.000719 2 H -0.000064 0.000056 0.000005 0.000000 0.000000 0.000006 3 H 0.000077 0.002360 0.000000 0.000000 0.000000 0.000031 4 C -0.048754 -0.050446 0.000719 0.000006 0.000031 0.001657 5 C 0.387699 0.391211 0.000824 -0.000071 0.000000 -0.090597 6 H -0.000204 0.002268 0.000053 0.000001 0.000029 0.000176 7 H 0.503918 -0.023234 -0.000049 0.000001 0.000000 0.003922 8 H -0.023234 0.500918 0.000086 0.000001 0.000004 -0.001296 9 C -0.000049 0.000086 5.187315 0.396367 0.399967 0.548919 10 H 0.000001 0.000001 0.396367 0.467262 -0.021816 -0.051152 11 H 0.000000 0.000004 0.399967 -0.021816 0.471942 -0.055036 12 C 0.003922 -0.001296 0.548919 -0.051152 -0.055036 5.266849 13 C -0.044978 -0.041212 -0.078367 0.002629 -0.001972 0.267387 14 H -0.000026 0.001947 -0.040250 -0.002167 0.002329 0.398169 15 H -0.001428 -0.001245 0.000601 -0.000064 0.000077 -0.048754 16 H -0.001245 0.002906 0.001949 0.000056 0.002360 -0.050446 13 14 15 16 1 C 0.000824 0.000053 -0.000049 0.000086 2 H -0.000071 0.000001 0.000001 0.000001 3 H 0.000000 0.000029 0.000000 0.000004 4 C -0.090597 0.000176 0.003922 -0.001296 5 C 0.248146 -0.000367 -0.044978 -0.041212 6 H -0.000367 0.000018 -0.000026 0.001947 7 H -0.044978 -0.000026 -0.001428 -0.001245 8 H -0.041212 0.001947 -0.001245 0.002906 9 C -0.078367 -0.040250 0.000601 0.001949 10 H 0.002629 -0.002167 -0.000064 0.000056 11 H -0.001972 0.002329 0.000077 0.002360 12 C 0.267387 0.398169 -0.048754 -0.050446 13 C 5.458838 -0.041281 0.387699 0.391211 14 H -0.041281 0.461301 -0.000204 0.002268 15 H 0.387699 -0.000204 0.503918 -0.023234 16 H 0.391211 0.002268 -0.023234 0.500918 Mulliken atomic charges: 1 1 C -0.418078 2 H 0.208944 3 H 0.202084 4 C -0.190556 5 C -0.457889 6 H 0.218005 7 H 0.223764 8 H 0.213726 9 C -0.418078 10 H 0.208943 11 H 0.202084 12 C -0.190555 13 C -0.457889 14 H 0.218005 15 H 0.223764 16 H 0.213726 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007050 4 C 0.027449 5 C -0.020399 9 C -0.007050 12 C 0.027449 13 C -0.020399 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.132764 2 H 0.032881 3 H 0.035479 4 C 0.012561 5 C 0.101290 6 H 0.013357 7 H -0.042342 8 H -0.020462 9 C -0.132764 10 H 0.032880 11 H 0.035479 12 C 0.012561 13 C 0.101290 14 H 0.013357 15 H -0.042342 16 H -0.020462 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064404 2 H 0.000000 3 H 0.000000 4 C 0.025918 5 C 0.038486 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.064404 10 H 0.000000 11 H 0.000000 12 C 0.025919 13 C 0.038486 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.5916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3776 Z= 0.0000 Tot= 0.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8342 YY= -38.3566 ZZ= -36.2950 XY= -0.0003 XZ= -0.1924 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0056 YY= 0.4720 ZZ= 2.5336 XY= -0.0003 XZ= -0.1924 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= 0.8364 ZZZ= 0.0001 XYY= -0.0015 XXY= -8.1994 XXZ= 0.0002 XZZ= 0.0001 YZZ= -1.0594 YYZ= -0.0002 XYZ= -0.7275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.8283 YYYY= -251.8083 ZZZZ= -100.7134 XXXY= -0.0256 XXXZ= -38.2005 YYYX= -0.0132 YYYZ= -0.0025 ZZZX= -31.9161 ZZZY= -0.0015 XXYY= -133.8107 XXZZ= -120.4597 YYZZ= -62.2662 XXYZ= -0.0007 YYXZ= -13.5254 ZZXY= -0.0050 N-N= 2.188318649700D+02 E-N=-9.759172519182D+02 KE= 2.312795885784D+02 Exact polarizability: 51.779 -0.001 60.110 8.700 0.001 56.216 Approx polarizability: 37.984 -0.001 50.702 6.561 0.001 52.380 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043977 0.000023991 -0.000015212 2 1 -0.000003720 0.000001055 -0.000001887 3 1 -0.000007685 0.000005719 -0.000000098 4 6 0.000004142 -0.000017132 -0.000006159 5 6 -0.000001593 -0.000007842 0.000005824 6 1 0.000004219 -0.000005102 -0.000001030 7 1 -0.000000108 -0.000001306 0.000001819 8 1 -0.000000914 0.000000612 0.000000672 9 6 0.000044709 0.000022843 0.000013658 10 1 0.000003002 0.000002147 0.000002439 11 1 0.000007684 0.000005758 0.000001148 12 6 -0.000004143 -0.000017142 0.000005792 13 6 0.000001595 -0.000007814 -0.000005871 14 1 -0.000004225 -0.000005081 0.000001340 15 1 0.000000101 -0.000001324 -0.000001812 16 1 0.000000912 0.000000618 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044709 RMS 0.000011783 This type of calculation cannot be archived. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 10 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 12:16:36 2013.