Entering Link 1 = C:\G09W\l1.exe PID= 4160. 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 15-Feb-2011 ****************************************** %chk=F:\ines\computational labs\module 3\cope rearangement\reactants and product s\chairboatts\chairts\opt=modredundant\bond opt\chairIRCforceconstants4.chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ---------------- chairtsmodredopt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41266 0.00005 -0.27735 H 1.80369 -0.00001 -1.27964 C 0.9768 -1.20618 0.25676 C 0.9767 1.2063 0.25663 H 0.82202 -1.27817 1.31734 H 1.30107 -2.12568 -0.19836 H 0.82202 1.27841 1.31721 H 1.30083 2.12576 -0.19865 C -1.41255 -0.0001 0.27737 H -1.80293 -0.00018 1.27992 C -0.97676 -1.2063 -0.25681 C -0.97691 1.20622 -0.25668 H -0.82227 -1.27828 -1.31742 H -1.30066 -2.1258 0.19855 H -0.82252 1.27839 -1.31729 H -1.30088 2.12562 0.19885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412657 0.000046 -0.277346 2 1 0 1.803692 -0.000007 -1.279642 3 6 0 0.976795 -1.206184 0.256756 4 6 0 0.976697 1.206300 0.256627 5 1 0 0.822022 -1.278168 1.317337 6 1 0 1.301071 -2.125676 -0.198359 7 1 0 0.822021 1.278415 1.317212 8 1 0 1.300829 2.125764 -0.198651 9 6 0 -1.412550 -0.000097 0.277367 10 1 0 -1.802934 -0.000185 1.279924 11 6 0 -0.976755 -1.206300 -0.256810 12 6 0 -0.976907 1.206223 -0.256678 13 1 0 -0.822269 -1.278281 -1.317420 14 1 0 -1.300656 -2.125800 0.198549 15 1 0 -0.822519 1.278392 -1.317291 16 1 0 -1.300880 2.125616 0.198848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389327 2.121117 0.000000 4 C 1.389330 2.121136 2.412484 0.000000 5 H 2.127367 3.056414 1.074229 2.705847 0.000000 6 H 2.130114 2.437267 1.075988 3.378505 1.801414 7 H 2.127367 3.056418 2.705874 1.074228 2.556583 8 H 2.130112 2.437276 3.378500 1.075989 3.756890 9 C 2.879149 3.573302 2.676573 2.676625 2.776385 10 H 3.572830 4.422571 3.198156 3.198295 2.919766 11 C 2.676748 3.198784 2.019928 3.146463 2.391380 12 C 2.676809 3.198934 3.146471 2.019914 3.447589 13 H 2.776828 2.920803 2.391624 3.447760 3.105743 14 H 3.479621 4.042403 2.456801 4.036410 2.544785 15 H 2.776989 2.921080 3.447937 2.391567 4.022658 16 H 3.479669 4.042595 4.036341 2.456795 4.164550 6 7 8 9 10 6 H 0.000000 7 H 3.756898 0.000000 8 H 4.251440 1.801415 0.000000 9 C 3.479675 2.776540 3.479698 0.000000 10 H 4.042014 2.920034 4.042176 1.075882 0.000000 11 C 2.457063 3.447745 4.036511 1.389312 2.121046 12 C 4.036600 2.391335 2.457031 1.389315 2.121058 13 H 2.545378 4.022645 4.164939 2.127330 3.056376 14 H 2.631828 4.164835 5.000129 2.130105 2.437191 15 H 4.165252 3.105659 2.545192 2.127346 3.056387 16 H 5.000141 2.544641 2.631900 2.130092 2.437173 11 12 13 14 15 11 C 0.000000 12 C 2.412524 0.000000 13 H 1.074217 2.705892 0.000000 14 H 1.075985 3.378524 1.801473 0.000000 15 H 2.705939 1.074218 2.556673 3.756981 0.000000 16 H 3.378513 1.075986 3.756948 4.251417 1.801471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904690 4.0347754 2.4718469 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7682576316 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) = -231.619321978 A.U. after 10 cycles Convg = 0.7723D-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 3.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-01 2.27D-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= 2.73D-07 9.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 7.09D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 2.14D-08. Inverted reduced A of dimension 319 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20690 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62730 1.67692 Alpha virt. eigenvalues -- 1.77696 1.95875 2.00076 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303531 0.407689 0.438452 0.438451 -0.049700 -0.044478 2 H 0.407689 0.468912 -0.042435 -0.042432 0.002276 -0.002381 3 C 0.438452 -0.042435 5.373452 -0.112803 0.397051 0.387648 4 C 0.438451 -0.042432 -0.112803 5.373448 0.000552 0.003386 5 H -0.049700 0.002276 0.397051 0.000552 0.474434 -0.024081 6 H -0.044478 -0.002381 0.387648 0.003386 -0.024081 0.471740 7 H -0.049699 0.002276 0.000551 0.397052 0.001854 -0.000042 8 H -0.044479 -0.002382 0.003386 0.387647 -0.000042 -0.000062 9 C -0.052678 0.000011 -0.055867 -0.055861 -0.006393 0.001084 10 H 0.000011 0.000004 0.000218 0.000219 0.000402 -0.000017 11 C -0.055835 0.000218 0.093270 -0.018449 -0.021063 -0.010552 12 C -0.055828 0.000219 -0.018448 0.093271 0.000462 0.000187 13 H -0.006381 0.000401 -0.021038 0.000462 0.000964 -0.000566 14 H 0.001084 -0.000016 -0.010568 0.000187 -0.000567 -0.000291 15 H -0.006379 0.000400 0.000461 -0.021041 -0.000005 -0.000011 16 H 0.001084 -0.000016 0.000187 -0.010568 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049699 -0.044479 -0.052678 0.000011 -0.055835 -0.055828 2 H 0.002276 -0.002382 0.000011 0.000004 0.000218 0.000219 3 C 0.000551 0.003386 -0.055867 0.000218 0.093270 -0.018448 4 C 0.397052 0.387647 -0.055861 0.000219 -0.018449 0.093271 5 H 0.001854 -0.000042 -0.006393 0.000402 -0.021063 0.000462 6 H -0.000042 -0.000062 0.001084 -0.000017 -0.010552 0.000187 7 H 0.474432 -0.024081 -0.006392 0.000402 0.000461 -0.021065 8 H -0.024081 0.471747 0.001084 -0.000017 0.000187 -0.010553 9 C -0.006392 0.001084 5.303582 0.407689 0.438454 0.438453 10 H 0.000402 -0.000017 0.407689 0.468964 -0.042451 -0.042449 11 C 0.000461 0.000187 0.438454 -0.042451 5.373452 -0.112794 12 C -0.021065 -0.010553 0.438453 -0.042449 -0.112794 5.373446 13 H -0.000005 -0.000011 -0.049701 0.002277 0.397042 0.000550 14 H -0.000011 0.000000 -0.044481 -0.002382 0.387649 0.003386 15 H 0.000964 -0.000567 -0.049697 0.002277 0.000550 0.397042 16 H -0.000568 -0.000291 -0.044484 -0.002382 0.003386 0.387649 13 14 15 16 1 C -0.006381 0.001084 -0.006379 0.001084 2 H 0.000401 -0.000016 0.000400 -0.000016 3 C -0.021038 -0.010568 0.000461 0.000187 4 C 0.000462 0.000187 -0.021041 -0.010568 5 H 0.000964 -0.000567 -0.000005 -0.000011 6 H -0.000566 -0.000291 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000964 -0.000568 8 H -0.000011 0.000000 -0.000567 -0.000291 9 C -0.049701 -0.044481 -0.049697 -0.044484 10 H 0.002277 -0.002382 0.002277 -0.002382 11 C 0.397042 0.387649 0.000550 0.003386 12 C 0.000550 0.003386 0.397042 0.387649 13 H 0.474396 -0.024070 0.001855 -0.000042 14 H -0.024070 0.471726 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474394 -0.024071 16 H -0.000042 -0.000062 -0.024071 0.471736 Mulliken atomic charges: 1 1 C -0.224845 2 H 0.207257 3 C -0.433519 4 C -0.433523 5 H 0.223866 6 H 0.218436 7 H 0.223869 8 H 0.218433 9 C -0.224802 10 H 0.207231 11 C -0.433525 12 C -0.433528 13 H 0.223866 14 H 0.218459 15 H 0.223869 16 H 0.218454 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017587 3 C 0.008784 4 C 0.008779 9 C -0.017571 11 C 0.008800 12 C 0.008795 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212605 2 H 0.027455 3 C 0.084234 4 C 0.084227 5 H -0.009732 6 H 0.018073 7 H -0.009729 8 H 0.018066 9 C -0.212652 10 H 0.027443 11 C 0.084225 12 C 0.084230 13 H -0.009704 14 H 0.018090 15 H -0.009701 16 H 0.018080 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185150 2 H 0.000000 3 C 0.092575 4 C 0.092564 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185209 10 H 0.000000 11 C 0.092611 12 C 0.092608 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3849 YY= -35.6399 ZZ= -36.8780 XY= -0.0005 XZ= -2.0268 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4173 YY= 3.3277 ZZ= 2.0896 XY= -0.0005 XZ= -2.0268 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0005 XXY= -0.0007 XXZ= -0.0044 XZZ= -0.0015 YZZ= 0.0004 YYZ= 0.0014 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6163 YYYY= -308.2510 ZZZZ= -86.4863 XXXY= -0.0035 XXXZ= -13.2154 YYYX= -0.0010 YYYZ= -0.0008 ZZZX= -2.6618 ZZZY= -0.0002 XXYY= -111.4661 XXZZ= -73.4691 YYZZ= -68.8283 XXYZ= -0.0002 YYXZ= -4.0317 ZZXY= -0.0001 N-N= 2.317682576316D+02 E-N=-1.001876800555D+03 KE= 2.312270851369D+02 Exact polarizability: 64.169 -0.001 70.930 -5.817 0.000 49.759 Approx polarizability: 63.903 0.000 69.178 -7.410 0.000 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176264 -0.000000827 -0.000084772 2 1 0.000081296 0.000001538 0.000037637 3 6 0.000045095 0.000031121 0.000073976 4 6 0.000042035 -0.000029533 0.000075707 5 1 0.000055789 0.000007641 0.000021664 6 1 -0.000031161 -0.000012238 -0.000014259 7 1 0.000056234 -0.000008149 0.000023056 8 1 -0.000028950 0.000011664 -0.000011914 9 6 0.000165512 -0.000001671 0.000113730 10 1 -0.000098861 0.000001003 -0.000044278 11 6 -0.000026271 0.000037228 -0.000066299 12 6 -0.000023860 -0.000035491 -0.000068327 13 1 -0.000047147 -0.000001623 -0.000029082 14 1 0.000017679 -0.000012173 0.000002119 15 1 -0.000048956 -0.000001148 -0.000029157 16 1 0.000017829 0.000012659 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176264 RMS 0.000055013 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 1.412662 -0.006894 -0.277339 2 1 0 1.803699 -0.002884 -1.279634 3 6 0 0.999575 -1.202698 0.259981 4 6 0 0.953925 1.209784 0.253416 5 1 0 0.811494 -1.275784 1.314520 6 1 0 1.300979 -2.126793 -0.200549 7 1 0 0.832564 1.280801 1.320040 8 1 0 1.300928 2.124648 -0.196450 9 6 0 -1.412545 -0.007036 0.277372 10 1 0 -1.802931 -0.003066 1.279929 11 6 0 -0.999526 -1.202816 -0.260020 12 6 0 -0.954127 1.209710 -0.253457 13 1 0 -0.811741 -1.275893 -1.314601 14 1 0 -1.300537 -2.126915 0.200751 15 1 0 -0.833045 1.280780 -1.320099 16 1 0 -1.300986 2.124502 0.196659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075882 0.000000 3 C 1.374518 2.111061 0.000000 4 C 1.404437 2.131413 2.412922 0.000000 5 H 2.122616 3.055222 1.073671 2.706340 0.000000 6 H 2.124227 2.434777 1.075585 3.385154 1.805337 7 H 2.132203 3.057656 2.705436 1.075853 2.556678 8 H 2.136000 2.439766 3.371998 1.076925 3.753067 9 C 2.879148 3.573305 2.692254 2.661091 2.762562 10 H 3.572833 4.422572 3.214569 3.181979 2.907959 11 C 2.692430 3.215202 2.065625 3.146462 2.400895 12 C 2.661275 3.182614 3.146471 1.974230 3.428360 13 H 2.763013 2.909004 2.401152 3.428534 3.089850 14 H 3.476278 4.042194 2.479557 4.027274 2.534874 15 H 2.790815 2.932892 3.467392 2.382069 4.022654 16 H 3.483017 4.042807 4.045596 2.434042 4.156216 6 7 8 9 10 6 H 0.000000 7 H 3.760758 0.000000 8 H 4.251442 1.797550 0.000000 9 C 3.476347 2.790375 3.483033 0.000000 10 H 4.041817 2.931852 4.042376 1.075889 0.000000 11 C 2.479838 3.467203 4.045756 1.374505 2.110996 12 C 4.027475 2.381851 2.434262 1.404421 2.131330 13 H 2.535494 4.022656 4.156598 2.122579 3.055181 14 H 2.632286 4.173183 5.000118 2.124218 2.434699 15 H 4.173608 3.121632 2.555101 2.132183 3.057627 16 H 5.000150 2.554575 2.631443 2.135981 2.439665 11 12 13 14 15 11 C 0.000000 12 C 2.412962 0.000000 13 H 1.073659 2.706386 0.000000 14 H 1.075583 3.385170 1.805395 0.000000 15 H 2.705500 1.075842 2.556768 3.760840 0.000000 16 H 3.372014 1.076921 3.753126 4.251419 1.797607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903743 4.0339415 2.4715180 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7670745925 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) = -231.620548264 A.U. after 10 cycles Convg = 0.7782D-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= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.11D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 2.11D-08. Inverted reduced A of dimension 319 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 -0.000116909 -0.003556120 -0.000436419 2 1 0.000131403 -0.000131776 0.000052601 3 6 0.012601386 0.001258368 0.002267336 4 6 -0.012641568 0.002308936 -0.001466580 5 1 -0.000436778 0.000167092 -0.000476694 6 1 0.000027502 0.000077833 -0.000026124 7 1 0.000455700 0.000058473 -0.000228988 8 1 -0.000033643 -0.000182015 0.000155176 9 6 0.000106574 -0.003557240 0.000465234 10 1 -0.000148834 -0.000132542 -0.000059162 11 6 -0.012582941 0.001263551 -0.002258246 12 6 0.012659183 0.002304786 0.001473404 13 1 0.000445137 0.000158083 0.000468570 14 1 -0.000040071 0.000078158 0.000013885 15 1 -0.000447979 0.000065555 0.000223036 16 1 0.000021837 -0.000181142 -0.000167028 ------------------------------------------------------------------- Cartesian Forces: Max 0.012659183 RMS 0.003799477 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 0.31433 # 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 1.412470 -0.013407 -0.277889 2 1 0 1.806100 -0.005528 -1.279088 3 6 0 1.022451 -1.199988 0.263434 4 6 0 0.931088 1.213612 0.250147 5 1 0 0.800687 -1.273010 1.310536 6 1 0 1.303155 -2.127713 -0.201687 7 1 0 0.841036 1.282670 1.321207 8 1 0 1.301143 2.123314 -0.193870 9 6 0 -1.412381 -0.013552 0.277932 10 1 0 -1.805690 -0.005720 1.279260 11 6 0 -1.022374 -1.200099 -0.263463 12 6 0 -0.931260 1.213530 -0.250178 13 1 0 -0.800773 -1.273117 -1.310605 14 1 0 -1.302875 -2.127837 0.201746 15 1 0 -0.841359 1.282626 -1.321244 16 1 0 -1.301346 2.123175 0.193937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.361294 2.102431 0.000000 4 C 1.419904 2.142547 2.415366 0.000000 5 H 2.117539 3.053443 1.072815 2.706422 0.000000 6 H 2.118501 2.432574 1.075084 3.392204 1.808262 7 H 2.136226 3.058159 2.704697 1.077055 2.556020 8 H 2.141268 2.442262 3.366175 1.077798 3.748161 9 C 2.879013 3.575332 2.708551 2.645477 2.747758 10 H 3.575098 4.426079 3.233660 3.167933 2.898310 11 C 2.708673 3.234001 2.111618 3.147350 2.409634 12 C 2.645602 3.168265 3.147357 1.928384 3.408570 13 H 2.748056 2.898890 2.409791 3.408682 3.071653 14 H 3.474761 4.045095 2.504366 4.019729 2.526879 15 H 2.801434 2.944514 3.485451 2.369726 4.019186 16 H 3.486029 4.044429 4.055648 2.411271 4.147217 6 7 8 9 10 6 H 0.000000 7 H 3.763439 0.000000 8 H 4.251035 1.792719 0.000000 9 C 3.474745 2.801161 3.485973 0.000000 10 H 4.044871 2.943954 4.044170 1.075830 0.000000 11 C 2.504470 3.485344 4.055694 1.361289 2.102408 12 C 4.019810 2.369613 2.411328 1.419897 2.142517 13 H 2.527162 4.019206 4.147396 2.117550 3.053449 14 H 2.637073 4.181042 5.000971 2.118490 2.432538 15 H 4.181240 3.132571 2.562819 2.136237 3.058168 16 H 5.001000 2.562614 2.631225 2.141258 2.442230 11 12 13 14 15 11 C 0.000000 12 C 2.415385 0.000000 13 H 1.072821 2.706464 0.000000 14 H 1.075080 3.392207 1.808275 0.000000 15 H 2.704735 1.077051 2.556088 3.763477 0.000000 16 H 3.366184 1.077802 3.748203 4.251020 1.792731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881512 4.0313579 2.4697169 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7494655525 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) = -231.623968971 A.U. after 10 cycles Convg = 0.7548D-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= 7.73D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.29D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002884 -0.005627537 -0.000715817 2 1 0.000165843 -0.000212464 0.000036182 3 6 0.022720728 0.001875197 0.003947974 4 6 -0.022866527 0.003804479 -0.003319952 5 1 -0.000827146 0.000256501 -0.000665086 6 1 0.000350347 0.000022877 0.000007029 7 1 0.000533913 0.000131562 -0.000229681 8 1 -0.000086269 -0.000248636 0.000247746 9 6 -0.000009627 -0.005629098 0.000712954 10 1 -0.000173110 -0.000212398 -0.000039543 11 6 -0.022711852 0.001877925 -0.003947302 12 6 0.022873244 0.003804002 0.003328161 13 1 0.000830047 0.000258032 0.000668628 14 1 -0.000352890 0.000020564 -0.000008217 15 1 -0.000529747 0.000129713 0.000227878 16 1 0.000085929 -0.000250719 -0.000250955 ------------------------------------------------------------------- Cartesian Forces: Max 0.022873244 RMS 0.006824460 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62856 # 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 1.412398 -0.018985 -0.278591 2 1 0 1.808597 -0.007677 -1.278687 3 6 0 1.045419 -1.198053 0.267139 4 6 0 0.908028 1.217278 0.246505 5 1 0 0.790456 -1.270390 1.305971 6 1 0 1.309006 -2.128544 -0.201563 7 1 0 0.846341 1.284316 1.320918 8 1 0 1.300001 2.121781 -0.191533 9 6 0 -1.412319 -0.019132 0.278631 10 1 0 -1.808254 -0.007872 1.278834 11 6 0 -1.045336 -1.198164 -0.267164 12 6 0 -0.908193 1.217194 -0.246532 13 1 0 -0.790511 -1.270484 -1.306033 14 1 0 -1.308742 -2.128673 0.201604 15 1 0 -0.846627 1.284255 -1.320949 16 1 0 -1.300212 2.121641 0.191580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.350072 2.094997 0.000000 4 C 1.434734 2.153544 2.419324 0.000000 5 H 2.112738 3.051477 1.072106 2.706433 0.000000 6 H 2.113495 2.430610 1.074697 3.399423 1.810520 7 H 2.139496 3.058289 2.704115 1.078268 2.555361 8 H 2.145482 2.444416 3.361025 1.078724 3.742857 9 C 2.879153 3.577662 2.725887 2.629401 2.733732 10 H 3.577470 4.429732 3.253230 3.153550 2.889287 11 C 2.725995 3.253517 2.157947 3.148626 2.418698 12 C 2.629507 3.153823 3.148631 1.881952 3.388768 13 H 2.733989 2.889774 2.418833 3.388860 3.053199 14 H 3.476488 4.050640 2.532275 4.013909 2.522480 15 H 2.808583 2.953149 3.501958 2.353766 4.013347 16 H 3.487348 4.044796 4.065472 2.386883 4.137467 6 7 8 9 10 6 H 0.000000 7 H 3.765584 0.000000 8 H 4.250347 1.787362 0.000000 9 C 3.476467 2.808360 3.487297 0.000000 10 H 4.050449 2.952693 4.044582 1.075778 0.000000 11 C 2.532359 3.501878 4.065508 1.350068 2.094982 12 C 4.013971 2.353677 2.386927 1.434727 2.153517 13 H 2.522716 4.013373 4.137610 2.112744 3.051480 14 H 2.648613 4.188763 5.002644 2.113486 2.430583 15 H 4.188911 3.137771 2.566134 2.139504 3.058298 16 H 5.002666 2.565971 2.628285 2.145473 2.444392 11 12 13 14 15 11 C 0.000000 12 C 2.419336 0.000000 13 H 1.072108 2.706462 0.000000 14 H 1.074696 3.399425 1.810530 0.000000 15 H 2.704136 1.078267 2.555399 3.765606 0.000000 16 H 3.361029 1.078724 3.742881 4.250335 1.787373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848256 4.0272190 2.4668158 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7263936362 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) = -231.628961032 A.U. after 11 cycles Convg = 0.3461D-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= 8.03D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 27 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= 2.57D-14 2.43D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101916 -0.006006543 -0.001183785 2 1 0.000315324 -0.000202026 0.000058579 3 6 0.029267458 0.001588126 0.005347399 4 6 -0.029336160 0.004485269 -0.004748717 5 1 -0.000917325 0.000293105 -0.000776314 6 1 0.000880909 -0.000032306 0.000125467 7 1 0.000357835 0.000148206 -0.000299559 8 1 -0.000287277 -0.000271871 0.000263100 9 6 0.000090171 -0.006007909 0.001180103 10 1 -0.000321110 -0.000202306 -0.000060816 11 6 -0.029261443 0.001587837 -0.005343576 12 6 0.029343531 0.004484085 0.004752988 13 1 0.000919870 0.000294321 0.000777096 14 1 -0.000881725 -0.000032774 -0.000126891 15 1 -0.000354476 0.000146817 0.000299796 16 1 0.000286333 -0.000272030 -0.000264869 ------------------------------------------------------------------- Cartesian Forces: Max 0.029343531 RMS 0.008735568 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94280 # 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 1.412244 -0.023457 -0.279542 2 1 0 1.812056 -0.009060 -1.278108 3 6 0 1.068568 -1.196888 0.271195 4 6 0 0.884980 1.220597 0.242541 5 1 0 0.782013 -1.268078 1.301244 6 1 0 1.319405 -2.129356 -0.199955 7 1 0 0.848395 1.285620 1.319389 8 1 0 1.296747 2.120230 -0.189625 9 6 0 -1.412173 -0.023605 0.279579 10 1 0 -1.811760 -0.009257 1.278237 11 6 0 -1.068482 -1.196999 -0.271217 12 6 0 -0.885140 1.220512 -0.242565 13 1 0 -0.782048 -1.268163 -1.301304 14 1 0 -1.319146 -2.129488 0.199984 15 1 0 -0.848653 1.285547 -1.319414 16 1 0 -1.296966 2.120090 0.189659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.341031 2.089031 0.000000 4 C 1.448533 2.164232 2.424615 0.000000 5 H 2.108354 3.049454 1.071533 2.706466 0.000000 6 H 2.109447 2.429151 1.074430 3.406863 1.812234 7 H 2.142006 3.058076 2.703706 1.079429 2.554625 8 H 2.148678 2.446265 3.356738 1.079657 3.737415 9 C 2.879227 3.580818 2.744220 2.612723 2.721575 10 H 3.580653 4.434743 3.274277 3.139683 2.883196 11 C 2.744316 3.274527 2.204811 3.150354 2.429407 12 C 2.612814 3.139915 3.150357 1.835389 3.369841 13 H 2.721802 2.883619 2.429530 3.369921 3.036371 14 H 3.482212 4.060221 2.564370 4.010368 2.523821 15 H 2.811846 2.959238 3.516854 2.334397 4.005987 16 H 3.486368 4.043964 4.074892 2.360672 4.127646 6 7 8 9 10 6 H 0.000000 7 H 3.767269 0.000000 8 H 4.249659 1.781773 0.000000 9 C 3.482193 2.811661 3.486320 0.000000 10 H 4.060058 2.958855 4.043779 1.075729 0.000000 11 C 2.564444 3.516794 4.074920 1.341028 2.089020 12 C 4.010419 2.334327 2.360704 1.448526 2.164209 13 H 2.524031 4.006018 4.127763 2.108359 3.049456 14 H 2.668690 4.196934 5.005476 2.109439 2.429131 15 H 4.197051 3.137396 2.564344 2.142012 3.058086 16 H 5.005497 2.564216 2.621299 2.148671 2.446249 11 12 13 14 15 11 C 0.000000 12 C 2.424623 0.000000 13 H 1.071535 2.706485 0.000000 14 H 1.074429 3.406863 1.812242 0.000000 15 H 2.703716 1.079428 2.554643 3.767280 0.000000 16 H 3.356739 1.079657 3.737429 4.249648 1.781783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806310 4.0209502 2.4627823 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6927506965 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) = -231.634826133 A.U. after 11 cycles Convg = 0.3005D-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= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-14 2.42D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274878 -0.005135623 -0.001606304 2 1 0.000462226 -0.000111428 0.000086716 3 6 0.032457788 0.000857251 0.006280585 4 6 -0.031991819 0.004337840 -0.005668741 5 1 -0.000769955 0.000259259 -0.000795465 6 1 0.001563266 -0.000067321 0.000310256 7 1 0.000004534 0.000123657 -0.000398871 8 1 -0.000570944 -0.000261553 0.000220712 9 6 0.000264007 -0.005137015 0.001602630 10 1 -0.000466906 -0.000111751 -0.000088509 11 6 -0.032452761 0.000856018 -0.006277158 12 6 0.031998515 0.004337294 0.005672467 13 1 0.000771965 0.000260211 0.000795998 14 1 -0.001563687 -0.000067748 -0.000311314 15 1 -0.000001707 0.000122552 0.000399126 16 1 0.000570356 -0.000261643 -0.000222129 ------------------------------------------------------------------- Cartesian Forces: Max 0.032457788 RMS 0.009578375 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25701 # 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 1.411967 -0.026803 -0.280713 2 1 0 1.816491 -0.009425 -1.277296 3 6 0 1.091962 -1.196380 0.275587 4 6 0 0.862279 1.223430 0.238321 5 1 0 0.775954 -1.266347 1.296615 6 1 0 1.335285 -2.130097 -0.196662 7 1 0 0.847137 1.286518 1.316830 8 1 0 1.291147 2.118791 -0.188243 9 6 0 -1.411904 -0.026952 0.280748 10 1 0 -1.816230 -0.009625 1.277412 11 6 0 -1.091872 -1.196493 -0.275607 12 6 0 -0.862435 1.223345 -0.238343 13 1 0 -0.775973 -1.266425 -1.296672 14 1 0 -1.335028 -2.130231 0.196684 15 1 0 -0.847373 1.286438 -1.316852 16 1 0 -1.291371 2.118652 0.188267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334086 2.084527 0.000000 4 C 1.461039 2.174292 2.430972 0.000000 5 H 2.104506 3.047554 1.071099 2.706737 0.000000 6 H 2.106369 2.428287 1.074268 3.414540 1.813502 7 H 2.143826 3.057549 2.703500 1.080458 2.553938 8 H 2.150982 2.447718 3.353383 1.080535 3.732210 9 C 2.879146 3.584737 2.763500 2.595604 2.711975 10 H 3.584593 4.441081 3.296911 3.126427 2.880823 11 C 2.763586 3.297133 2.252319 3.152595 2.442444 12 C 2.595682 3.126625 3.152596 1.789371 3.352459 13 H 2.712180 2.881197 2.442558 3.352530 3.022187 14 H 3.492606 4.074618 2.601650 4.009606 2.532269 15 H 2.811192 2.962600 3.530052 2.312022 3.997763 16 H 3.482952 4.041706 4.083790 2.332839 4.118311 6 7 8 9 10 6 H 0.000000 7 H 3.768582 0.000000 8 H 4.249125 1.776251 0.000000 9 C 3.492590 2.811038 3.482908 0.000000 10 H 4.074475 2.962274 4.041546 1.075696 0.000000 11 C 2.601718 3.530008 4.083812 1.334083 2.084519 12 C 4.009648 2.311967 2.332863 1.461032 2.174271 13 H 2.532462 3.997800 4.118409 2.104509 3.047556 14 H 2.699128 4.206037 5.009906 2.106362 2.428272 15 H 4.206130 3.131716 2.557311 2.143831 3.057559 16 H 5.009926 2.557208 2.609820 2.150976 2.447708 11 12 13 14 15 11 C 0.000000 12 C 2.430976 0.000000 13 H 1.071101 2.706749 0.000000 14 H 1.074268 3.414538 1.813509 0.000000 15 H 2.703501 1.080458 2.553941 3.768584 0.000000 16 H 3.353381 1.080536 3.732215 4.249116 1.776260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760507 4.0118194 2.4575423 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6463397709 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) = -231.640976438 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-14 2.27D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 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 -0.000476998 -0.003717815 -0.001864556 2 1 0.000580007 0.000026046 0.000119089 3 6 0.033124790 0.000159080 0.006709683 4 6 -0.031391933 0.003588178 -0.005995454 5 1 -0.000467665 0.000167348 -0.000740936 6 1 0.002273569 -0.000071794 0.000510537 7 1 -0.000369357 0.000074679 -0.000465276 8 1 -0.000840554 -0.000223605 0.000152344 9 6 0.000467125 -0.003719110 0.001861062 10 1 -0.000583861 0.000025717 -0.000120558 11 6 -0.033120525 0.000157281 -0.006706784 12 6 0.031397988 0.003587972 0.005998802 13 1 0.000469309 0.000168084 0.000741361 14 1 -0.002273825 -0.000072240 -0.000511305 15 1 0.000371740 0.000073803 0.000465498 16 1 0.000840192 -0.000223624 -0.000153507 ------------------------------------------------------------------- Cartesian Forces: Max 0.033124790 RMS 0.009578328 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57120 # 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 1.411559 -0.029108 -0.282044 2 1 0 1.821885 -0.008573 -1.276179 3 6 0 1.115750 -1.196336 0.280266 4 6 0 0.840410 1.225658 0.233996 5 1 0 0.772741 -1.265469 1.292277 6 1 0 1.357401 -2.130599 -0.191597 7 1 0 0.842938 1.286937 1.313576 8 1 0 1.283389 2.117551 -0.187359 9 6 0 -1.411503 -0.029258 0.282076 10 1 0 -1.821656 -0.008776 1.276285 11 6 0 -1.115658 -1.196450 -0.280283 12 6 0 -0.840562 1.225573 -0.234016 13 1 0 -0.772747 -1.265542 -1.292333 14 1 0 -1.357146 -2.130738 0.191613 15 1 0 -0.843156 1.286849 -1.313594 16 1 0 -1.283615 2.117412 0.187374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328953 2.081328 0.000000 4 C 1.472056 2.183403 2.438034 0.000000 5 H 2.101229 3.045892 1.070795 2.707444 0.000000 6 H 2.104133 2.427974 1.074196 3.422407 1.814431 7 H 2.145065 3.056716 2.703479 1.081320 2.553460 8 H 2.152566 2.448655 3.350913 1.081315 3.727588 9 C 2.878873 3.589343 2.783717 2.578418 2.705484 10 H 3.589217 4.448647 3.321250 3.113967 2.882781 11 C 2.783795 3.321448 2.300738 3.155518 2.458405 12 C 2.578484 3.114137 3.155517 1.744907 3.337305 13 H 2.705669 2.883114 2.458511 3.337369 3.011435 14 H 3.508122 4.094415 2.645029 4.012037 2.548836 15 H 2.807059 2.963438 3.541738 2.287614 3.989488 16 H 3.477336 4.038061 4.092250 2.304101 4.110145 6 7 8 9 10 6 H 0.000000 7 H 3.769584 0.000000 8 H 4.248797 1.771079 0.000000 9 C 3.508109 2.806931 3.477297 0.000000 10 H 4.094290 2.963161 4.037923 1.075684 0.000000 11 C 2.645093 3.541707 4.092268 1.328950 2.081323 12 C 4.012073 2.287570 2.304119 1.472048 2.183386 13 H 2.549014 3.989529 4.110228 2.101231 3.045893 14 H 2.741462 4.216594 5.016373 2.104128 2.427963 15 H 4.216667 3.121688 2.545715 2.145069 3.056727 16 H 5.016392 2.545633 2.594211 2.152560 2.448651 11 12 13 14 15 11 C 0.000000 12 C 2.438035 0.000000 13 H 1.070797 2.707450 0.000000 14 H 1.074196 3.422403 1.814437 0.000000 15 H 2.703472 1.081319 2.553450 3.769580 0.000000 16 H 3.350910 1.081315 3.727586 4.248789 1.771086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717422 3.9986420 2.4509050 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5824019725 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) = -231.646982187 A.U. after 11 cycles Convg = 0.1850D-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= 8.87D-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 7.31D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.25D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613179 -0.002292655 -0.001919105 2 1 0.000656154 0.000174112 0.000153433 3 6 0.032139586 -0.000248173 0.006672502 4 6 -0.028262265 0.002520742 -0.005698134 5 1 -0.000103618 0.000041636 -0.000639600 6 1 0.002897120 -0.000032848 0.000683949 7 1 -0.000641327 0.000013015 -0.000471313 8 1 -0.001005325 -0.000173720 0.000090336 9 6 0.000604400 -0.002293770 0.001915885 10 1 -0.000659343 0.000173807 -0.000154656 11 6 -0.032135965 -0.000250318 -0.006670142 12 6 0.028267659 0.002520668 0.005701164 13 1 0.000104985 0.000042186 0.000639983 14 1 -0.002897314 -0.000033320 -0.000684497 15 1 0.000643303 0.000012327 0.000471487 16 1 0.001005129 -0.000173689 -0.000091292 ------------------------------------------------------------------- Cartesian Forces: Max 0.032139586 RMS 0.008981266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88537 # 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 1.411080 -0.030513 -0.283464 2 1 0 1.828222 -0.006380 -1.274687 3 6 0 1.140192 -1.196526 0.285174 4 6 0 0.820023 1.227188 0.229802 5 1 0 0.772739 -1.265683 1.288366 6 1 0 1.386345 -2.130576 -0.184774 7 1 0 0.836558 1.286768 1.310038 8 1 0 1.274105 2.116518 -0.186811 9 6 0 -1.411031 -0.030663 0.283493 10 1 0 -1.828020 -0.006585 1.274783 11 6 0 -1.140097 -1.196642 -0.285189 12 6 0 -0.820171 1.227103 -0.229820 13 1 0 -0.772733 -1.265751 -1.288420 14 1 0 -1.386092 -2.130719 0.184785 15 1 0 -0.836759 1.286675 -1.310055 16 1 0 -1.274333 2.116380 0.186818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325261 2.079183 0.000000 4 C 1.481419 2.191265 2.445397 0.000000 5 H 2.098517 3.044525 1.070607 2.708727 0.000000 6 H 2.102526 2.428040 1.074193 3.430332 1.815129 7 H 2.145823 3.055558 2.703570 1.082005 2.553341 8 H 2.153565 2.448921 3.349173 1.081972 3.723815 9 C 2.878498 3.594617 2.804991 2.561772 2.702572 10 H 3.594506 4.457343 3.347472 3.102630 2.889543 11 C 2.805061 3.347648 2.350539 3.159468 2.477859 12 C 2.561827 3.102775 3.159465 1.703375 3.325091 13 H 2.702738 2.889840 2.477957 3.325149 3.004714 14 H 3.529064 4.120035 2.695348 4.018023 2.574243 15 H 2.800296 2.962324 3.552376 2.262659 3.982060 16 H 3.470124 4.033356 4.100604 2.275706 4.103933 6 7 8 9 10 6 H 0.000000 7 H 3.770275 0.000000 8 H 4.248577 1.766491 0.000000 9 C 3.529054 2.800192 3.470090 0.000000 10 H 4.119925 2.962090 4.033237 1.075693 0.000000 11 C 2.695408 3.552357 4.100619 1.325259 2.079179 12 C 4.018053 2.262625 2.275720 1.481412 2.191250 13 H 2.574408 3.982105 4.104002 2.098517 3.044526 14 H 2.796959 4.229135 5.025311 2.102522 2.428032 15 H 4.229191 3.108839 2.531020 2.145824 3.055570 16 H 5.025329 2.530956 2.575682 2.153561 2.448922 11 12 13 14 15 11 C 0.000000 12 C 2.445395 0.000000 13 H 1.070609 2.708728 0.000000 14 H 1.074193 3.430326 1.815134 0.000000 15 H 2.703558 1.082004 2.553320 3.770265 0.000000 16 H 3.349168 1.081973 3.723807 4.248570 1.766497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684229 3.9796708 2.4424884 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4894932235 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) = -231.652554904 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= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 2.63D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000567291 -0.001136703 -0.001789293 2 1 0.000688677 0.000303017 0.000184202 3 6 0.030174432 -0.000326955 0.006262174 4 6 -0.023357594 0.001382573 -0.004836256 5 1 0.000252678 -0.000090849 -0.000518032 6 1 0.003349410 0.000053705 0.000803191 7 1 -0.000752621 -0.000053946 -0.000415285 8 1 -0.001015406 -0.000128765 0.000056972 9 6 0.000559704 -0.001137596 0.001786414 10 1 -0.000691304 0.000302762 -0.000185230 11 6 -0.030171392 -0.000329306 -0.006260308 12 6 0.023362292 0.001382491 0.004838954 13 1 -0.000251533 -0.000090464 0.000518394 14 1 -0.003349593 0.000053221 -0.000803577 15 1 0.000754217 -0.000054481 0.000415422 16 1 0.001015325 -0.000128706 -0.000057740 ------------------------------------------------------------------- Cartesian Forces: Max 0.030174432 RMS 0.008010740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19949 # 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 1.410704 -0.031171 -0.284893 2 1 0 1.835480 -0.002797 -1.272781 3 6 0 1.165593 -1.196732 0.290245 4 6 0 0.801951 1.227950 0.226056 5 1 0 0.776293 -1.267173 1.284978 6 1 0 1.422455 -2.129638 -0.176330 7 1 0 0.829043 1.285861 1.306685 8 1 0 1.264335 2.115622 -0.186305 9 6 0 -1.410660 -0.031322 0.284920 10 1 0 -1.835303 -0.003005 1.272868 11 6 0 -1.165496 -1.196850 -0.290259 12 6 0 -0.802094 1.227865 -0.226072 13 1 0 -0.776276 -1.267238 -1.285030 14 1 0 -1.422203 -2.129786 0.176338 15 1 0 -0.829230 1.285763 -1.306699 16 1 0 -1.264564 2.115486 0.186306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322647 2.077806 0.000000 4 C 1.488971 2.197597 2.452639 0.000000 5 H 2.096348 3.043461 1.070519 2.710648 0.000000 6 H 2.101306 2.428219 1.074236 3.438071 1.815707 7 H 2.146165 3.054046 2.703643 1.082519 2.553672 8 H 2.154034 2.448333 3.347916 1.082499 3.721044 9 C 2.878330 3.600649 2.827594 2.546542 2.703740 10 H 3.600551 4.467099 3.375782 3.092922 2.901499 11 C 2.827656 3.375939 2.402282 3.164977 2.501372 12 C 2.546587 3.093045 3.164972 1.666547 3.316593 13 H 2.703889 2.901764 2.501463 3.316646 3.002567 14 H 3.555599 4.151690 2.753226 4.027868 2.608940 15 H 2.792079 2.960104 3.562630 2.239069 3.976428 16 H 3.462256 4.028192 4.109410 2.249396 4.100556 6 7 8 9 10 6 H 0.000000 7 H 3.770558 0.000000 8 H 4.248215 1.762669 0.000000 9 C 3.555590 2.791997 3.462228 0.000000 10 H 4.151593 2.959909 4.028092 1.075715 0.000000 11 C 2.753282 3.562621 4.109422 1.322646 2.077804 12 C 4.027892 2.239044 2.249406 1.488964 2.197585 13 H 2.609093 3.976475 4.100614 2.096348 3.043462 14 H 2.866436 4.244107 5.037112 2.101303 2.428214 15 H 4.244147 3.095101 2.515346 2.146166 3.054058 16 H 5.037127 2.515296 2.556202 2.154031 2.448339 11 12 13 14 15 11 C 0.000000 12 C 2.452635 0.000000 13 H 1.070521 2.710645 0.000000 14 H 1.074236 3.438065 1.815711 0.000000 15 H 2.703626 1.082518 2.553642 3.770543 0.000000 16 H 3.347909 1.082499 3.721031 4.248209 1.762674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667811 3.9526712 2.4317068 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3468344161 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) = -231.657529732 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 7.47D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-14 2.70D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243212 -0.000336371 -0.001524344 2 1 0.000682290 0.000393190 0.000204002 3 6 0.027685836 -0.000170878 0.005589261 4 6 -0.017538081 0.000361710 -0.003583738 5 1 0.000559382 -0.000206117 -0.000394839 6 1 0.003578023 0.000179331 0.000856064 7 1 -0.000708508 -0.000120564 -0.000313566 8 1 -0.000874952 -0.000098272 0.000060059 9 6 0.000236893 -0.000337043 0.001521850 10 1 -0.000684427 0.000392998 -0.000204872 11 6 -0.027683338 -0.000173337 -0.005587820 12 6 0.017542040 0.000361549 0.003586070 13 1 -0.000558420 -0.000205881 0.000395185 14 1 -0.003578222 0.000178860 -0.000856339 15 1 0.000709752 -0.000120968 0.000313677 16 1 0.000874945 -0.000098208 -0.000060649 ------------------------------------------------------------------- Cartesian Forces: Max 0.027685836 RMS 0.006882833 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51351 # 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 1.410751 -0.031235 -0.286242 2 1 0 1.843592 0.002095 -1.270497 3 6 0 1.192136 -1.196767 0.295375 4 6 0 0.787097 1.227915 0.223107 5 1 0 0.783717 -1.270012 1.282204 6 1 0 1.465412 -2.127368 -0.166604 7 1 0 0.821567 1.284040 1.303983 8 1 0 1.255363 2.114751 -0.185449 9 6 0 -1.410713 -0.031387 0.286267 10 1 0 -1.843437 0.001885 1.270575 11 6 0 -1.192036 -1.196887 -0.295388 12 6 0 -0.787237 1.227829 -0.223120 13 1 0 -0.783689 -1.270074 -1.282252 14 1 0 -1.465163 -2.127522 0.166610 15 1 0 -0.821740 1.283938 -1.303995 16 1 0 -1.255592 2.114616 0.185444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320809 2.076926 0.000000 4 C 1.494604 2.202196 2.459342 0.000000 5 H 2.094698 3.042675 1.070514 2.713178 0.000000 6 H 2.100255 2.428211 1.074301 3.445273 1.816263 7 H 2.146137 3.052190 2.703519 1.082881 2.554425 8 H 2.153965 2.446765 3.346841 1.082899 3.719284 9 C 2.878963 3.607649 2.851844 2.533811 2.709539 10 H 3.607565 4.477860 3.406242 3.085458 2.918869 11 C 2.851899 3.406381 2.456273 3.172612 2.529375 12 C 2.533847 3.085560 3.172605 1.636351 3.312568 13 H 2.709673 2.919102 2.529460 3.312616 3.005527 14 H 3.587531 4.189082 2.818532 4.041636 2.652797 15 H 2.783796 2.957742 3.573175 2.218904 3.973484 16 H 3.454931 4.023362 4.119309 2.227158 4.100898 6 7 8 9 10 6 H 0.000000 7 H 3.770261 0.000000 8 H 4.247358 1.759735 0.000000 9 C 3.587523 2.783733 3.454908 0.000000 10 H 4.188996 2.957581 4.023279 1.075742 0.000000 11 C 2.818583 3.573176 4.119320 1.320808 2.076925 12 C 4.041654 2.218885 2.227165 1.494599 2.202187 13 H 2.652938 3.973532 4.100946 2.094697 3.042675 14 H 2.949458 4.261632 5.051939 2.100253 2.428210 15 H 4.261659 3.082533 2.501150 2.146137 3.052202 16 H 5.051952 2.501114 2.538199 2.153963 2.446774 11 12 13 14 15 11 C 0.000000 12 C 2.459337 0.000000 13 H 1.070516 2.713171 0.000000 14 H 1.074301 3.445266 1.816267 0.000000 15 H 2.703498 1.082880 2.554388 3.770243 0.000000 16 H 3.346833 1.082899 3.719267 4.247353 1.759739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673819 3.9155301 2.4179319 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1275772000 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) = -231.661860930 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.54D-08. Inverted reduced A of dimension 318 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 0.000380644 0.000130146 -0.001185147 2 1 0.000646633 0.000436366 0.000206678 3 6 0.024983317 0.000082290 0.004765563 4 6 -0.011845481 -0.000418751 -0.002226710 5 1 0.000794520 -0.000286081 -0.000281047 6 1 0.003565904 0.000320637 0.000842906 7 1 -0.000564889 -0.000180308 -0.000194951 8 1 -0.000642022 -0.000082348 0.000093037 9 6 -0.000385679 0.000129654 0.001183050 10 1 -0.000648337 0.000436239 -0.000207413 11 6 -0.024981322 0.000079803 -0.004764464 12 6 0.011848682 -0.000418986 0.002228649 13 1 -0.000793713 -0.000285979 0.000281374 14 1 -0.003566132 0.000320210 -0.000843110 15 1 0.000565819 -0.000180595 0.000195046 16 1 0.000642056 -0.000082297 -0.000093459 ------------------------------------------------------------------- Cartesian Forces: Max 0.024983317 RMS 0.005808317 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82741 # 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 1.411659 -0.030865 -0.287414 2 1 0 1.852389 0.008037 -1.267983 3 6 0 1.219679 -1.196513 0.300396 4 6 0 0.776008 1.227128 0.221200 5 1 0 0.795111 -1.274063 1.280122 6 1 0 1.513710 -2.123498 -0.156207 7 1 0 0.815088 1.281182 1.302266 8 1 0 1.248276 2.113808 -0.183854 9 6 0 -1.411626 -0.031018 0.287436 10 1 0 -1.852256 0.007826 1.268053 11 6 0 -1.219577 -1.196636 -0.300407 12 6 0 -0.776145 1.227042 -0.221211 13 1 0 -0.795073 -1.274125 -1.280167 14 1 0 -1.513464 -2.123659 0.156211 15 1 0 -0.815251 1.281077 -1.302277 16 1 0 -1.248505 2.113673 0.183844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319512 2.076313 0.000000 4 C 1.498428 2.205095 2.465188 0.000000 5 H 2.093524 3.042114 1.070577 2.716180 0.000000 6 H 2.099224 2.427796 1.074357 3.451570 1.816856 7 H 2.145798 3.050094 2.703037 1.083122 2.555419 8 H 2.153379 2.444291 3.345675 1.083193 3.718367 9 C 2.881213 3.615888 2.877900 2.524492 2.720344 10 H 3.615815 4.489530 3.438543 3.080645 2.941417 11 C 2.877949 3.438665 2.512157 3.182619 2.561842 12 C 2.524520 3.080730 3.182610 1.613973 3.313363 13 H 2.720463 2.941622 2.561919 3.313407 3.013929 14 H 3.623939 4.231008 2.889716 4.058778 2.704535 15 H 2.776736 2.956029 3.584404 2.203633 3.973762 16 H 3.449289 4.019583 4.130720 2.210432 4.105477 6 7 8 9 10 6 H 0.000000 7 H 3.769226 0.000000 8 H 4.245702 1.757689 0.000000 9 C 3.623932 2.776689 3.449271 0.000000 10 H 4.230932 2.955898 4.019515 1.075766 0.000000 11 C 2.889762 3.584411 4.130729 1.319510 2.076313 12 C 4.058791 2.203620 2.210437 1.498423 2.205088 13 H 2.704663 3.973811 4.105517 2.093522 3.042114 14 H 3.043253 4.281185 5.069416 2.099223 2.427797 15 H 4.281199 3.072727 2.490473 2.145797 3.050106 16 H 5.069426 2.490447 2.523711 2.153378 2.444303 11 12 13 14 15 11 C 0.000000 12 C 2.465181 0.000000 13 H 1.070579 2.716170 0.000000 14 H 1.074357 3.451563 1.816859 0.000000 15 H 2.703013 1.083121 2.555376 3.769206 0.000000 16 H 3.345666 1.083193 3.718347 4.245698 1.757692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705264 3.8675455 2.4008803 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8123068504 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) = -231.665603346 A.U. after 11 cycles Convg = 0.1817D-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 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.28D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001200066 0.000349904 -0.000835544 2 1 0.000594861 0.000437408 0.000191216 3 6 0.022292046 0.000317466 0.003903916 4 6 -0.007269821 -0.000921414 -0.001069881 5 1 0.000949320 -0.000322386 -0.000183925 6 1 0.003344814 0.000441565 0.000774266 7 1 -0.000400758 -0.000226067 -0.000090864 8 1 -0.000405660 -0.000074653 0.000139182 9 6 -0.001203901 0.000349530 0.000833817 10 1 -0.000596192 0.000437337 -0.000191830 11 6 -0.022290499 0.000315025 -0.003903074 12 6 0.007272300 -0.000921654 0.001071428 13 1 -0.000948649 -0.000322396 0.000184226 14 1 -0.003345065 0.000441205 -0.000774426 15 1 0.000401426 -0.000226247 0.000090948 16 1 0.000405711 -0.000074623 -0.000139454 ------------------------------------------------------------------- Cartesian Forces: Max 0.022292046 RMS 0.004930262 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 3.14131 # 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 1.413811 -0.030204 -0.288334 2 1 0 1.861643 0.014663 -1.265450 3 6 0 1.247820 -1.195935 0.305116 4 6 0 0.768401 1.225704 0.220336 5 1 0 0.810179 -1.278965 1.278752 6 1 0 1.564873 -2.118080 -0.145895 7 1 0 0.809936 1.277298 1.301593 8 1 0 1.243376 2.112771 -0.181277 9 6 0 -1.413782 -0.030357 0.288354 10 1 0 -1.861530 0.014451 1.265512 11 6 0 -1.247717 -1.196061 -0.305126 12 6 0 -0.768535 1.225618 -0.220346 13 1 0 -0.810132 -1.279027 -1.278794 14 1 0 -1.564631 -2.118247 0.145897 15 1 0 -0.810089 1.277191 -1.301602 16 1 0 -1.243604 2.112637 0.181264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318584 2.075814 0.000000 4 C 1.500868 2.206662 2.470094 0.000000 5 H 2.092733 3.041712 1.070696 2.719440 0.000000 6 H 2.098174 2.426947 1.074376 3.456788 1.817497 7 H 2.145249 3.047957 2.702146 1.083283 2.556365 8 H 2.152406 2.441258 3.344269 1.083413 3.717959 9 C 2.885801 3.625568 2.905681 2.518777 2.736039 10 H 3.625505 4.501975 3.472096 3.078321 2.968354 11 C 2.905724 3.472203 2.569066 3.194650 2.598168 12 C 2.518798 3.078391 3.194639 1.598866 3.318519 13 H 2.736145 2.968534 2.598238 3.318559 3.027614 14 H 3.663277 4.275578 2.964101 4.078062 2.761789 15 H 2.771592 2.955239 3.596232 2.193303 3.977113 16 H 3.445888 4.017093 4.143571 2.199168 4.114057 6 7 8 9 10 6 H 0.000000 7 H 3.767458 0.000000 8 H 4.243196 1.756357 0.000000 9 C 3.663270 2.771558 3.445873 0.000000 10 H 4.275510 2.955133 4.017037 1.075789 0.000000 11 C 2.964142 3.596246 4.143580 1.318583 2.075815 12 C 4.078070 2.193294 2.199171 1.500864 2.206658 13 H 2.761905 3.977161 4.114090 2.092731 3.041712 14 H 3.143078 4.301619 5.088562 2.098174 2.426950 15 H 4.301624 3.066122 2.483957 2.145248 3.047969 16 H 5.088570 2.483939 2.513266 2.152406 2.441272 11 12 13 14 15 11 C 0.000000 12 C 2.470087 0.000000 13 H 1.070698 2.719428 0.000000 14 H 1.074376 3.456781 1.817499 0.000000 15 H 2.702121 1.083283 2.556320 3.767437 0.000000 16 H 3.344259 1.083413 3.717937 4.243193 1.756360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761750 3.8102521 2.3809020 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4037584808 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) = -231.668856561 A.U. after 10 cycles Convg = 0.9556D-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 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 27 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= 1.74D-14 2.07D-08. Inverted reduced A of dimension 318 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 0.002013085 0.000436086 -0.000527716 2 1 0.000538780 0.000412543 0.000163747 3 6 0.019760371 0.000485396 0.003101871 4 6 -0.004239111 -0.001200954 -0.000268899 5 1 0.001027860 -0.000320137 -0.000108877 6 1 0.002993956 0.000511371 0.000668836 7 1 -0.000275512 -0.000254369 -0.000018784 8 1 -0.000234039 -0.000068289 0.000181729 9 6 -0.002015902 0.000435768 0.000526300 10 1 -0.000539802 0.000412513 -0.000164252 11 6 -0.019759203 0.000483066 -0.003101211 12 6 0.004240968 -0.001201118 0.000270096 13 1 -0.001027307 -0.000320232 0.000109145 14 1 -0.002994215 0.000511087 -0.000668965 15 1 0.000275977 -0.000254456 0.000018859 16 1 0.000234094 -0.000068276 -0.000181879 ------------------------------------------------------------------- Cartesian Forces: Max 0.019760371 RMS 0.004261687 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 3.45533 # 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 1.417373 -0.029339 -0.288978 2 1 0 1.871164 0.021695 -1.263067 3 6 0 1.276195 -1.195060 0.309405 4 6 0 0.763327 1.223758 0.220326 5 1 0 0.828347 -1.284292 1.278018 6 1 0 1.616591 -2.111426 -0.136285 7 1 0 0.805780 1.272494 1.301796 8 1 0 1.240138 2.111691 -0.177660 9 6 0 -1.417348 -0.029492 0.288996 10 1 0 -1.871068 0.021482 1.263121 11 6 0 -1.276090 -1.195189 -0.309414 12 6 0 -0.763458 1.223672 -0.220334 13 1 0 -0.828290 -1.284356 -1.278057 14 1 0 -1.616354 -2.111599 0.136286 15 1 0 -0.805926 1.272386 -1.301804 16 1 0 -1.240365 2.111557 0.177646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317914 2.075367 0.000000 4 C 1.502471 2.207422 2.474197 0.000000 5 H 2.092208 3.041411 1.070860 2.722729 0.000000 6 H 2.097163 2.425831 1.074354 3.461024 1.818167 7 H 2.144616 3.045991 2.700917 1.083400 2.556996 8 H 2.151235 2.438111 3.342624 1.083590 3.717697 9 C 2.893043 3.636734 2.934986 2.516087 2.756054 10 H 3.636679 4.515078 3.506396 3.077811 2.998684 11 C 2.935024 3.506490 2.626233 3.207982 2.637525 12 C 2.516103 3.077869 3.207970 1.589104 3.326978 13 H 2.756148 2.998842 2.637588 3.327016 3.045976 14 H 3.704073 4.321101 3.039219 4.098115 2.822154 15 H 2.768278 2.955087 3.608256 2.186732 3.982830 16 H 3.444524 4.015568 4.157421 2.191983 4.125794 6 7 8 9 10 6 H 0.000000 7 H 3.765157 0.000000 8 H 4.240065 1.755480 0.000000 9 C 3.704065 2.768254 3.444513 0.000000 10 H 4.321041 2.955002 4.015523 1.075816 0.000000 11 C 3.039255 3.608274 4.157429 1.317913 2.075368 12 C 4.098119 2.186726 2.191984 1.502468 2.207419 13 H 2.822257 3.982877 4.125822 2.092206 3.041412 14 H 3.244414 4.321716 5.108257 2.097163 2.425835 15 H 4.321714 3.062079 2.480829 2.144614 3.046002 16 H 5.108262 2.480816 2.505821 2.151236 2.438126 11 12 13 14 15 11 C 0.000000 12 C 2.474190 0.000000 13 H 1.070862 2.722717 0.000000 14 H 1.074354 3.461018 1.818169 0.000000 15 H 2.700891 1.083399 2.556950 3.765136 0.000000 16 H 3.342614 1.083590 3.717674 4.240062 1.755482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841109 3.7465014 2.3587715 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9241645150 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) = -231.671708446 A.U. after 10 cycles Convg = 0.8825D-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. 26 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 1.86D-08. Inverted reduced A of dimension 317 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 0.002641453 0.000474134 -0.000286130 2 1 0.000483560 0.000379237 0.000133436 3 6 0.017452013 0.000593198 0.002411915 4 6 -0.002512548 -0.001349209 0.000215910 5 1 0.001045506 -0.000293941 -0.000056955 6 1 0.002600872 0.000526759 0.000548976 7 1 -0.000204129 -0.000268077 0.000023783 8 1 -0.000139811 -0.000060654 0.000213320 9 6 -0.002643479 0.000473838 0.000284960 10 1 -0.000484337 0.000379230 -0.000133842 11 6 -0.017451150 0.000591030 -0.002411386 12 6 0.002513917 -0.001349259 -0.000214997 13 1 -0.001045057 -0.000294092 0.000057187 14 1 -0.002601119 0.000526546 -0.000549078 15 1 0.000204447 -0.000268090 -0.000023720 16 1 0.000139863 -0.000060651 -0.000213381 ------------------------------------------------------------------- Cartesian Forces: Max 0.017452013 RMS 0.003737766 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76948 # 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 1.422281 -0.028295 -0.289361 2 1 0 1.880810 0.029031 -1.260916 3 6 0 1.304603 -1.193923 0.313209 4 6 0 0.759794 1.221351 0.220969 5 1 0 0.849019 -1.289722 1.277797 6 1 0 1.667434 -2.103897 -0.127733 7 1 0 0.802042 1.266855 1.302681 8 1 0 1.237779 2.110627 -0.173011 9 6 0 -1.422259 -0.028449 0.289376 10 1 0 -1.880727 0.028818 1.260964 11 6 0 -1.304497 -1.194055 -0.313217 12 6 0 -0.759923 1.221265 -0.220976 13 1 0 -0.848953 -1.289790 -1.277832 14 1 0 -1.667202 -2.104075 0.127733 15 1 0 -0.802183 1.266747 -1.302688 16 1 0 -1.238005 2.110494 0.172996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317432 2.074969 0.000000 4 C 1.503642 2.207778 2.477674 0.000000 5 H 2.091844 3.041178 1.071057 2.725863 0.000000 6 H 2.096269 2.424668 1.074304 3.464488 1.818845 7 H 2.143993 3.044335 2.699454 1.083492 2.557130 8 H 2.150016 2.435173 3.340797 1.083746 3.717305 9 C 2.902817 3.649243 2.965581 2.515558 2.779656 10 H 3.649196 4.528690 3.541138 3.078323 3.031558 11 C 2.965617 3.541221 2.683247 3.221930 2.679199 12 C 2.515570 3.078370 3.221917 1.582673 3.337674 13 H 2.779739 3.031696 2.679255 3.337708 3.068281 14 H 3.745362 4.366563 3.113583 4.117943 2.883952 15 H 2.766263 2.955019 3.620023 2.182513 3.990101 16 H 3.444606 4.014423 4.171772 2.187253 4.139773 6 7 8 9 10 6 H 0.000000 7 H 3.762573 0.000000 8 H 4.236611 1.754846 0.000000 9 C 3.745352 2.766246 3.444598 0.000000 10 H 4.366508 2.954950 4.014387 1.075850 0.000000 11 C 3.113613 3.620043 4.171780 1.317431 2.074971 12 C 4.117943 2.182509 2.187254 1.503640 2.207776 13 H 2.884043 3.990146 4.139797 2.091841 3.041178 14 H 3.344407 4.340604 5.127678 2.096270 2.424672 15 H 4.340596 3.059654 2.479869 2.143991 3.044345 16 H 5.127680 2.479860 2.499846 2.150017 2.435188 11 12 13 14 15 11 C 0.000000 12 C 2.477668 0.000000 13 H 1.071058 2.725851 0.000000 14 H 1.074304 3.464482 1.818847 0.000000 15 H 2.699429 1.083492 2.557086 3.762553 0.000000 16 H 3.340788 1.083746 3.717282 4.236608 1.754848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941638 3.6790273 2.3352971 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4007747255 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) = -231.674219830 A.U. after 10 cycles Convg = 0.8190D-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 1.09D-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 1.80D-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 0.003011463 0.000500696 -0.000109951 2 1 0.000428839 0.000347224 0.000106203 3 6 0.015374988 0.000662056 0.001842399 4 6 -0.001604632 -0.001430200 0.000503909 5 1 0.001021652 -0.000258262 -0.000024142 6 1 0.002224163 0.000506041 0.000432850 7 1 -0.000172569 -0.000273345 0.000047912 8 1 -0.000098725 -0.000052962 0.000235560 9 6 -0.003012916 0.000500411 0.000108978 10 1 -0.000429428 0.000347229 -0.000106525 11 6 -0.015374360 0.000660081 -0.001841969 12 6 0.001605642 -0.001430142 -0.000503214 13 1 -0.001021291 -0.000258442 0.000024339 14 1 -0.002224383 0.000505883 -0.000432927 15 1 0.000172785 -0.000273307 -0.000047859 16 1 0.000098770 -0.000052962 -0.000235562 ------------------------------------------------------------------- Cartesian Forces: Max 0.015374988 RMS 0.003300347 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08372 # 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 1.428325 -0.027066 -0.289513 2 1 0 1.890419 0.036680 -1.259022 3 6 0 1.332950 -1.192547 0.316519 4 6 0 0.757105 1.218500 0.222157 5 1 0 0.871716 -1.295081 1.277966 6 1 0 1.716763 -2.095755 -0.120400 7 1 0 0.798224 1.260389 1.304138 8 1 0 1.235719 2.109608 -0.167297 9 6 0 -1.428306 -0.027221 0.289526 10 1 0 -1.890349 0.036466 1.259064 11 6 0 -1.332843 -1.192682 -0.316527 12 6 0 -0.757233 1.218414 -0.222162 13 1 0 -0.871643 -1.295152 -1.277998 14 1 0 -1.716536 -2.095938 0.120399 15 1 0 -0.798360 1.260283 -1.304144 16 1 0 -1.235944 2.109474 0.167282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317086 2.074632 0.000000 4 C 1.504585 2.207938 2.480655 0.000000 5 H 2.091570 3.040995 1.071275 2.728728 0.000000 6 H 2.095536 2.423612 1.074242 3.467359 1.819509 7 H 2.143430 3.043048 2.697817 1.083572 2.556660 8 H 2.148816 2.432597 3.338825 1.083890 3.716610 9 C 2.914726 3.662789 2.997207 2.516422 2.806168 10 H 3.662749 4.542573 3.576105 3.079188 3.066330 11 C 2.997239 3.576178 2.739928 3.236026 2.722678 12 C 2.516430 3.079227 3.236013 1.578176 3.349853 13 H 2.806243 3.066451 2.722727 3.349886 3.093906 14 H 3.786610 4.411461 3.186526 4.136999 2.946249 15 H 2.764936 2.954450 3.631171 2.179636 3.998291 16 H 3.445547 4.013099 4.186267 2.183825 4.155339 6 7 8 9 10 6 H 0.000000 7 H 3.759884 0.000000 8 H 4.233046 1.754336 0.000000 9 C 3.786599 2.764925 3.445541 0.000000 10 H 4.411411 2.954394 4.013069 1.075892 0.000000 11 C 3.186551 3.631193 4.186275 1.317086 2.074634 12 C 4.136995 2.179633 2.183826 1.504583 2.207937 13 H 2.946327 3.998334 4.155361 2.091568 3.040996 14 H 3.441734 4.357773 5.146377 2.095536 2.423617 15 H 4.357761 3.058139 2.480172 2.143427 3.043058 16 H 5.146377 2.480166 2.494206 2.148816 2.432611 11 12 13 14 15 11 C 0.000000 12 C 2.480649 0.000000 13 H 1.071276 2.728717 0.000000 14 H 1.074242 3.467354 1.819510 0.000000 15 H 2.697795 1.083572 2.556619 3.759865 0.000000 16 H 3.338817 1.083890 3.716588 4.233044 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): 4.6062521 3.6098683 2.3111319 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8563326958 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) = -231.676434108 A.U. after 10 cycles Convg = 0.7651D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.83D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003138024 0.000521449 0.000013355 2 1 0.000372934 0.000318726 0.000083466 3 6 0.013517413 0.000704862 0.001381091 4 6 -0.001129382 -0.001468573 0.000692256 5 1 0.000973402 -0.000222121 -0.000004534 6 1 0.001889283 0.000468715 0.000329950 7 1 -0.000162740 -0.000275136 0.000062517 8 1 -0.000083172 -0.000046859 0.000252781 9 6 -0.003139078 0.000521178 -0.000014166 10 1 -0.000373379 0.000318737 -0.000083718 11 6 -0.013516957 0.000703099 -0.001380740 12 6 0.001130135 -0.001468440 -0.000691725 13 1 -0.000973116 -0.000222309 0.000004697 14 1 -0.001889467 0.000468596 -0.000330006 15 1 0.000162889 -0.000275068 -0.000062475 16 1 0.000083211 -0.000046858 -0.000252749 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517413 RMS 0.002918853 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39798 # 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 1.435240 -0.025640 -0.289464 2 1 0 1.899779 0.044676 -1.257401 3 6 0 1.361192 -1.190945 0.319347 4 6 0 0.754854 1.215219 0.223866 5 1 0 0.896110 -1.300301 1.278442 6 1 0 1.764392 -2.087157 -0.114347 7 1 0 0.793977 1.253035 1.306143 8 1 0 1.233671 2.108631 -0.160410 9 6 0 -1.435222 -0.025795 0.289476 10 1 0 -1.899720 0.044462 1.257437 11 6 0 -1.361084 -1.191084 -0.319354 12 6 0 -0.754981 1.215133 -0.223870 13 1 0 -0.896030 -1.300377 -1.278470 14 1 0 -1.764169 -2.087344 0.114347 15 1 0 -0.794110 1.252930 -1.306148 16 1 0 -1.233895 2.108498 0.160396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316841 2.074360 0.000000 4 C 1.505378 2.207980 2.483221 0.000000 5 H 2.091351 3.040857 1.071504 2.731286 0.000000 6 H 2.094960 2.422728 1.074177 3.469761 1.820142 7 H 2.142939 3.042152 2.696022 1.083644 2.555527 8 H 2.147649 2.430433 3.336710 1.084029 3.715516 9 C 2.928263 3.676959 3.029587 2.518106 2.835053 10 H 3.676925 4.556381 3.611065 3.079887 3.102498 11 C 3.029617 3.611130 2.796198 3.250012 2.767635 12 C 2.518112 3.079920 3.249998 1.574823 3.363101 13 H 2.835121 3.102606 2.767679 3.363132 3.122429 14 H 3.827520 4.455527 3.257828 4.155045 3.008595 15 H 2.763763 2.952845 3.641440 2.177534 4.006986 16 H 3.446911 4.011162 4.200722 2.181077 4.172152 6 7 8 9 10 6 H 0.000000 7 H 3.757177 0.000000 8 H 4.229471 1.753897 0.000000 9 C 3.827508 2.763756 3.446906 0.000000 10 H 4.455481 2.952799 4.011137 1.075938 0.000000 11 C 3.257848 3.641462 4.200730 1.316841 2.074362 12 C 4.155039 2.177532 2.181078 1.505376 2.207979 13 H 3.008663 4.007026 4.172173 2.091350 3.040857 14 H 3.535965 4.372942 5.164179 2.094961 2.422732 15 H 4.372928 3.057137 2.481297 2.142937 3.042160 16 H 5.164177 2.481293 2.488332 2.147650 2.430446 11 12 13 14 15 11 C 0.000000 12 C 2.483216 0.000000 13 H 1.071505 2.731276 0.000000 14 H 1.074177 3.469757 1.820143 0.000000 15 H 2.696002 1.083644 2.555490 3.757160 0.000000 16 H 3.336701 1.084029 3.715496 4.229468 1.753898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203066 3.5404138 2.2867511 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3068261435 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) = -231.678386096 A.U. after 10 cycles Convg = 0.7204D-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= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 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 1.82D-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 0.003075895 0.000532481 0.000098413 2 1 0.000315254 0.000292768 0.000064501 3 6 0.011863411 0.000727145 0.001011238 4 6 -0.000867608 -0.001470155 0.000832556 5 1 0.000913265 -0.000189405 0.000006909 6 1 0.001601157 0.000426554 0.000242798 7 1 -0.000162739 -0.000275613 0.000072034 8 1 -0.000076463 -0.000042878 0.000267778 9 6 -0.003076676 0.000532234 -0.000099081 10 1 -0.000315592 0.000292781 -0.000064696 11 6 -0.011863078 0.000725599 -0.001010953 12 6 0.000868177 -0.001469980 -0.000832149 13 1 -0.000913039 -0.000189585 -0.000006777 14 1 -0.001601303 0.000426461 -0.000242836 15 1 0.000162844 -0.000275533 -0.000072001 16 1 0.000076496 -0.000042875 -0.000267731 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863411 RMS 0.002579578 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.71227 # 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 1.442756 -0.024013 -0.289238 2 1 0 1.908622 0.053033 -1.256080 3 6 0 1.389303 -1.189129 0.321713 4 6 0 0.752814 1.211528 0.226123 5 1 0 0.922006 -1.305372 1.279179 6 1 0 1.810323 -2.078189 -0.109604 7 1 0 0.789067 1.244701 1.308720 8 1 0 1.231546 2.107687 -0.152195 9 6 0 -1.442740 -0.024169 0.289249 10 1 0 -1.908572 0.052820 1.256111 11 6 0 -1.389194 -1.189272 -0.321719 12 6 0 -0.752938 1.211443 -0.226126 13 1 0 -0.921920 -1.305454 -1.279204 14 1 0 -1.810105 -2.078381 0.109604 15 1 0 -0.789198 1.244599 -1.308724 16 1 0 -1.231769 2.107553 0.152183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316668 2.074147 0.000000 4 C 1.506048 2.207924 2.485440 0.000000 5 H 2.091171 3.040759 1.071737 2.733559 0.000000 6 H 2.094520 2.422019 1.074114 3.471783 1.820734 7 H 2.142525 3.041656 2.694067 1.083712 2.553707 8 H 2.146517 2.428702 3.334437 1.084163 3.713976 9 C 2.942912 3.691291 3.062458 2.520196 2.865914 10 H 3.691261 4.569691 3.645754 3.080009 3.139648 11 C 3.062486 3.645812 2.852026 3.263766 2.813894 12 C 2.520200 3.080036 3.263752 1.572202 3.377239 13 H 2.865975 3.139744 2.813933 3.377268 3.153631 14 H 3.867894 4.498550 3.327457 4.172006 3.070811 15 H 2.762307 2.949718 3.650647 2.175924 4.015945 16 H 3.448407 4.008281 4.215077 2.178737 4.190099 6 7 8 9 10 6 H 0.000000 7 H 3.754491 0.000000 8 H 4.225914 1.753512 0.000000 9 C 3.867880 2.762302 3.448403 0.000000 10 H 4.498507 2.949679 4.008260 1.075988 0.000000 11 C 3.327473 3.650668 4.215086 1.316667 2.074149 12 C 4.171998 2.175923 2.178737 1.506046 2.207924 13 H 3.070869 4.015983 4.190119 2.091169 3.040759 14 H 3.627058 4.385938 5.181056 2.094520 2.422022 15 H 4.385922 3.056457 2.483120 2.142523 3.041663 16 H 5.181051 2.483117 2.482049 2.146517 2.428713 11 12 13 14 15 11 C 0.000000 12 C 2.485436 0.000000 13 H 1.071738 2.733551 0.000000 14 H 1.074114 3.471780 1.820735 0.000000 15 H 2.694049 1.083711 2.553675 3.754477 0.000000 16 H 3.334429 1.084163 3.713959 4.225912 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): 4.6362186 3.4716035 2.2624902 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7627183172 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) = -231.680105778 A.U. after 10 cycles Convg = 0.6671D-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 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.91D-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 0.002885399 0.000530625 0.000157756 2 1 0.000256658 0.000268040 0.000048451 3 6 0.010396326 0.000732660 0.000717301 4 6 -0.000713471 -0.001438606 0.000944648 5 1 0.000849238 -0.000160963 0.000013529 6 1 0.001356093 0.000384832 0.000170508 7 1 -0.000166361 -0.000274938 0.000077888 8 1 -0.000071739 -0.000040900 0.000281075 9 6 -0.002885993 0.000530408 -0.000158298 10 1 -0.000256917 0.000268054 -0.000048600 11 6 -0.010396076 0.000731325 -0.000717073 12 6 0.000713905 -0.001438416 -0.000944338 13 1 -0.000849061 -0.000161127 -0.000013424 14 1 -0.001356205 0.000384755 -0.000170534 15 1 0.000166438 -0.000274857 -0.000077865 16 1 0.000071766 -0.000040893 -0.000281025 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396326 RMS 0.002276092 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02656 # 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 1.450622 -0.022192 -0.288848 2 1 0 1.916654 0.061738 -1.255095 3 6 0 1.417268 -1.187110 0.323638 4 6 0 0.750848 1.207461 0.228972 5 1 0 0.949304 -1.310306 1.280169 6 1 0 1.854616 -2.068904 -0.106191 7 1 0 0.783330 1.235304 1.311903 8 1 0 1.229350 2.106760 -0.142495 9 6 0 -1.450608 -0.022348 0.288857 10 1 0 -1.916612 0.061525 1.255123 11 6 0 -1.417158 -1.187256 -0.323644 12 6 0 -0.750971 1.207376 -0.228975 13 1 0 -0.949213 -1.310392 -1.280192 14 1 0 -1.854402 -2.069100 0.106190 15 1 0 -0.783458 1.235205 -1.311906 16 1 0 -1.229572 2.106627 0.142484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316544 2.073984 0.000000 4 C 1.506608 2.207769 2.487378 0.000000 5 H 2.091022 3.040697 1.071970 2.735608 0.000000 6 H 2.094184 2.421459 1.074052 3.473501 1.821279 7 H 2.142190 3.041572 2.691958 1.083775 2.551212 8 H 2.145418 2.427423 3.331992 1.084293 3.711972 9 C 2.958189 3.705309 3.095576 2.522384 2.898467 10 H 3.705283 4.582044 3.679879 3.079204 3.177424 11 C 3.095602 3.679931 2.907395 3.277240 2.861381 12 C 2.522387 3.079227 3.277226 1.570088 3.392223 13 H 2.898522 3.177509 2.861416 3.392251 3.187447 14 H 3.907566 4.540312 3.395440 4.187869 3.132852 15 H 2.760219 2.944632 3.658662 2.174665 4.025040 16 H 3.449834 4.004190 4.229336 2.176704 4.209187 6 7 8 9 10 6 H 0.000000 7 H 3.751858 0.000000 8 H 4.222374 1.753180 0.000000 9 C 3.907552 2.760216 3.449832 0.000000 10 H 4.540272 2.944600 4.004172 1.076041 0.000000 11 C 3.395453 3.658683 4.229345 1.316543 2.073985 12 C 4.187861 2.174665 2.176704 1.506607 2.207768 13 H 3.132902 4.025075 4.209206 2.091021 3.040697 14 H 3.715094 4.396642 5.197035 2.094184 2.421462 15 H 4.396626 3.056010 2.485664 2.142189 3.041578 16 H 5.197029 2.485662 2.475380 2.145418 2.427433 11 12 13 14 15 11 C 0.000000 12 C 2.487375 0.000000 13 H 1.071970 2.735601 0.000000 14 H 1.074052 3.473498 1.821280 0.000000 15 H 2.691943 1.083775 2.551185 3.751846 0.000000 16 H 3.331985 1.084293 3.711957 4.222371 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): 4.6538422 3.4040916 2.2385910 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2308949479 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) = -231.681619779 A.U. after 10 cycles Convg = 0.6463D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.90D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002618197 0.000515389 0.000200354 2 1 0.000198987 0.000243744 0.000035018 3 6 0.009099053 0.000725627 0.000486342 4 6 -0.000617446 -0.001380141 0.001032855 5 1 0.000785779 -0.000136315 0.000017126 6 1 0.001148283 0.000345553 0.000111343 7 1 -0.000170409 -0.000272498 0.000080150 8 1 -0.000067244 -0.000040738 0.000291835 9 6 -0.002618661 0.000515207 -0.000200783 10 1 -0.000199186 0.000243759 -0.000035129 11 6 -0.009098858 0.000724489 -0.000486162 12 6 0.000617777 -0.001379953 -0.001032620 13 1 -0.000785638 -0.000136459 -0.000017045 14 1 -0.001148366 0.000345486 -0.000111361 15 1 0.000170468 -0.000272422 -0.000080134 16 1 0.000067266 -0.000040728 -0.000291789 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099053 RMS 0.002004740 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.34085 # 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 1.458620 -0.020190 -0.288299 2 1 0 1.923588 0.070747 -1.254487 3 6 0 1.445071 -1.184898 0.325152 4 6 0 0.748867 1.203053 0.232453 5 1 0 0.977959 -1.315108 1.281425 6 1 0 1.897336 -2.059337 -0.104119 7 1 0 0.776650 1.224788 1.315714 8 1 0 1.227112 2.105834 -0.131185 9 6 0 -1.458607 -0.020347 0.288307 10 1 0 -1.923553 0.070534 1.254510 11 6 0 -1.444961 -1.185047 -0.325157 12 6 0 -0.748990 1.202969 -0.232455 13 1 0 -0.977863 -1.315199 -1.281445 14 1 0 -1.897125 -2.059537 0.104118 15 1 0 -0.776777 1.224691 -1.315716 16 1 0 -1.227334 2.105700 0.131176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316454 2.073856 0.000000 4 C 1.507068 2.207504 2.489096 0.000000 5 H 2.090905 3.040667 1.072198 2.737510 0.000000 6 H 2.093924 2.421011 1.073993 3.474975 1.821775 7 H 2.141941 3.041908 2.689718 1.083836 2.548092 8 H 2.144354 2.426615 3.329364 1.084419 3.709500 9 C 2.973665 3.718568 3.128719 2.524434 2.932498 10 H 3.718546 4.592990 3.713145 3.077179 3.215509 11 C 3.128743 3.713192 2.962295 3.290415 2.910080 12 C 2.524436 3.077198 3.290401 1.568348 3.408064 13 H 2.932548 3.215586 2.910111 3.408090 3.223902 14 H 3.946384 4.580585 3.461809 4.202646 3.194735 15 H 2.757229 2.937227 3.665402 2.173680 4.034206 16 H 3.451046 3.998675 4.243514 2.174949 4.229459 6 7 8 9 10 6 H 0.000000 7 H 3.749312 0.000000 8 H 4.218837 1.752905 0.000000 9 C 3.946370 2.757227 3.451044 0.000000 10 H 4.580548 2.937200 3.998661 1.076096 0.000000 11 C 3.461819 3.665422 4.243524 1.316453 2.073857 12 C 4.202637 2.173680 2.174949 1.507067 2.207503 13 H 3.194778 4.034240 4.229478 2.090904 3.040667 14 H 3.800170 4.404978 5.212153 2.093924 2.421013 15 H 4.404962 3.055742 2.488995 2.141939 3.041914 16 H 5.212146 2.488994 2.468429 2.144354 2.426624 11 12 13 14 15 11 C 0.000000 12 C 2.489094 0.000000 13 H 1.072198 2.737505 0.000000 14 H 1.073993 3.474973 1.821776 0.000000 15 H 2.689706 1.083836 2.548069 3.749302 0.000000 16 H 3.329357 1.084419 3.709486 4.218834 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): 4.6730217 3.3383431 2.2152341 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7161168145 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) = -231.682952007 A.U. after 10 cycles Convg = 0.6122D-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 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 24 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= 1.06D-14 1.86D-08. Inverted reduced A of dimension 315 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 0.002314494 0.000487894 0.000231546 2 1 0.000144474 0.000219548 0.000024375 3 6 0.007954587 0.000710376 0.000308073 4 6 -0.000554295 -0.001302315 0.001095496 5 1 0.000724904 -0.000114591 0.000018439 6 1 0.000972216 0.000309477 0.000063834 7 1 -0.000172995 -0.000267613 0.000078517 8 1 -0.000063066 -0.000042267 0.000298786 9 6 -0.002314863 0.000487748 -0.000231877 10 1 -0.000144628 0.000219563 -0.000024457 11 6 -0.007954430 0.000709415 -0.000307932 12 6 0.000554546 -0.001302138 -0.001095322 13 1 -0.000724791 -0.000114715 -0.000018378 14 1 -0.000972276 0.000309418 -0.000063847 15 1 0.000173042 -0.000267546 -0.000078507 16 1 0.000063083 -0.000042255 -0.000298747 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954587 RMS 0.001762833 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.65514 # 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 1.466562 -0.018029 -0.287592 2 1 0 1.929183 0.079993 -1.254279 3 6 0 1.472697 -1.182497 0.326286 4 6 0 0.746811 1.198341 0.236580 5 1 0 1.007939 -1.319769 1.282967 6 1 0 1.938546 -2.049515 -0.103373 7 1 0 0.768970 1.213137 1.320145 8 1 0 1.224862 2.104883 -0.118212 9 6 0 -1.466550 -0.018187 0.287599 10 1 0 -1.929153 0.079781 1.254299 11 6 0 -1.472586 -1.182650 -0.326291 12 6 0 -0.746933 1.198258 -0.236581 13 1 0 -1.007839 -1.319865 -1.282985 14 1 0 -1.938337 -2.049719 0.103372 15 1 0 -0.769094 1.213043 -1.320147 16 1 0 -1.225083 2.104751 0.118204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073752 0.000000 4 C 1.507432 2.207116 2.490652 0.000000 5 H 2.090818 3.040665 1.072419 2.739342 0.000000 6 H 2.093715 2.420636 1.073938 3.476258 1.822223 7 H 2.141780 3.042658 2.687387 1.083893 2.544426 8 H 2.143330 2.426293 3.326541 1.084541 3.706562 9 C 2.988979 3.730687 3.161691 2.526166 2.967823 10 H 3.730667 4.602143 3.745282 3.073714 3.253625 11 C 3.161713 3.745325 3.016711 3.303281 2.959986 12 C 2.526167 3.073731 3.303267 1.566893 3.424773 13 H 2.967869 3.253693 2.960014 3.424797 3.263046 14 H 3.984213 4.619155 3.526601 4.216356 3.256503 15 H 2.753156 2.927258 3.670829 2.172921 4.043413 16 H 3.451929 3.991584 4.257618 2.173467 4.250929 6 7 8 9 10 6 H 0.000000 7 H 3.746894 0.000000 8 H 4.215281 1.752689 0.000000 9 C 3.984198 2.753155 3.451928 0.000000 10 H 4.619120 2.927235 3.991571 1.076155 0.000000 11 C 3.526609 3.670847 4.257628 1.316385 2.073752 12 C 4.216346 2.172920 2.173467 1.507432 2.207116 13 H 3.256541 4.043444 4.250947 2.090817 3.040665 14 H 3.882391 4.410927 5.226437 2.093715 2.420638 15 H 4.410912 3.055616 2.493169 2.141779 3.042663 16 H 5.226430 2.493168 2.461325 2.143330 2.426300 11 12 13 14 15 11 C 0.000000 12 C 2.490651 0.000000 13 H 1.072419 2.739339 0.000000 14 H 1.073938 3.476257 1.822223 0.000000 15 H 2.687377 1.083893 2.544407 3.746885 0.000000 16 H 3.326535 1.084541 3.706551 4.215278 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): 4.6936174 3.2746766 2.1925525 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2217437596 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) = -231.684123906 A.U. after 10 cycles Convg = 0.5587D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 1.74D-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 0.002004158 0.000449794 0.000253886 2 1 0.000095269 0.000195391 0.000016848 3 6 0.006946580 0.000690518 0.000174420 4 6 -0.000509271 -0.001212178 0.001129303 5 1 0.000667136 -0.000094962 0.000017658 6 1 0.000823178 0.000276928 0.000026972 7 1 -0.000172856 -0.000259761 0.000072816 8 1 -0.000059652 -0.000045318 0.000300715 9 6 -0.002004455 0.000449683 -0.000254137 10 1 -0.000095390 0.000195407 -0.000016906 11 6 -0.006946451 0.000689710 -0.000174311 12 6 0.000509461 -0.001212015 -0.001129176 13 1 -0.000667046 -0.000095067 -0.000017613 14 1 -0.000823222 0.000276875 -0.000026981 15 1 0.000172894 -0.000259703 -0.000072810 16 1 0.000059665 -0.000045304 -0.000300683 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946580 RMS 0.001547905 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.96944 # 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 1.474305 -0.015739 -0.286728 2 1 0 1.933277 0.089385 -1.254477 3 6 0 1.500129 -1.179908 0.327086 4 6 0 0.744640 1.193362 0.241335 5 1 0 1.039198 -1.324258 1.284813 6 1 0 1.978321 -2.039456 -0.103890 7 1 0 0.760296 1.200389 1.325147 8 1 0 1.222609 2.103877 -0.103612 9 6 0 -1.474295 -0.015897 0.286733 10 1 0 -1.933253 0.089173 1.254495 11 6 0 -1.500018 -1.180063 -0.327090 12 6 0 -0.744761 1.193279 -0.241336 13 1 0 -1.039093 -1.324358 -1.284829 14 1 0 -1.978114 -2.039663 0.103890 15 1 0 -0.760418 1.200298 -1.325149 16 1 0 -1.222829 2.103745 0.103606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076217 0.000000 3 C 1.316329 2.073659 0.000000 4 C 1.507709 2.206598 2.492092 0.000000 5 H 2.090761 3.040684 1.072630 2.741171 0.000000 6 H 2.093536 2.420298 1.073887 3.477393 1.822624 7 H 2.141709 3.043793 2.685013 1.083948 2.540326 8 H 2.142348 2.426462 3.323516 1.084657 3.703171 9 C 3.003848 3.741384 3.194330 2.527457 3.004266 10 H 3.741367 4.609229 3.776078 3.068686 3.291530 11 C 3.194351 3.776116 3.070639 3.315831 3.011086 12 C 2.527458 3.068701 3.315818 1.565659 3.442330 13 H 3.004308 3.291591 3.011110 3.442353 3.304898 14 H 4.020952 4.655855 3.589871 4.229034 3.318216 15 H 2.747918 2.914638 3.674960 2.172353 4.052641 16 H 3.452406 3.982843 4.271629 2.172257 4.273549 6 7 8 9 10 6 H 0.000000 7 H 3.744641 0.000000 8 H 4.211688 1.752534 0.000000 9 C 4.020937 2.747918 3.452405 0.000000 10 H 4.655823 2.914618 3.982832 1.076217 0.000000 11 C 3.589877 3.674977 4.271639 1.316329 2.073659 12 C 4.229025 2.172353 2.172257 1.507708 2.206597 13 H 3.318248 4.052669 4.273566 2.090760 3.040684 14 H 3.961888 4.414556 5.239906 2.093536 2.420300 15 H 4.414541 3.055592 2.498200 2.141708 3.043797 16 H 5.239898 2.498199 2.454202 2.142348 2.426468 11 12 13 14 15 11 C 0.000000 12 C 2.492091 0.000000 13 H 1.072631 2.741169 0.000000 14 H 1.073887 3.477392 1.822625 0.000000 15 H 2.685004 1.083948 2.540310 3.744634 0.000000 16 H 3.323511 1.084657 3.703161 4.211684 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): 4.7155236 3.2132752 2.1706312 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7499106511 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) = -231.685154467 A.U. after 10 cycles Convg = 0.4774D-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 4.90D-06. 24 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= 9.80D-15 1.64D-08. Inverted reduced A of dimension 315 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 0.001708311 0.000402806 0.000268270 2 1 0.000053103 0.000171351 0.000012610 3 6 0.006059544 0.000668541 0.000078912 4 6 -0.000472800 -0.001115397 0.001131470 5 1 0.000612211 -0.000076806 0.000014878 6 1 0.000697149 0.000247997 -0.000000011 7 1 -0.000169149 -0.000248598 0.000063267 8 1 -0.000057274 -0.000049559 0.000296668 9 6 -0.001708552 0.000402725 -0.000268457 10 1 -0.000053199 0.000171367 -0.000012650 11 6 -0.006059436 0.000667862 -0.000078828 12 6 0.000472943 -0.001115249 -0.001131379 13 1 -0.000612137 -0.000076895 -0.000014847 14 1 -0.000697180 0.000247949 0.000000004 15 1 0.000169180 -0.000248549 -0.000063264 16 1 0.000057285 -0.000049544 -0.000296643 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059544 RMS 0.001357383 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28373 # 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 1.481754 -0.013358 -0.285712 2 1 0 1.935812 0.098813 -1.255059 3 6 0 1.527361 -1.177122 0.327609 4 6 0 0.742334 1.188146 0.246659 5 1 0 1.071658 -1.328518 1.286973 6 1 0 2.016767 -2.029171 -0.105549 7 1 0 0.750708 1.186639 1.330625 8 1 0 1.220345 2.102773 -0.087532 9 6 0 -1.481745 -0.013517 0.285717 10 1 0 -1.935794 0.098602 1.255075 11 6 0 -1.527249 -1.177280 -0.327613 12 6 0 -0.742455 1.188064 -0.246659 13 1 0 -1.071550 -1.328623 -1.286987 14 1 0 -2.016562 -2.029382 0.105548 15 1 0 -0.750829 1.186550 -1.330626 16 1 0 -1.220565 2.102642 0.087527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076283 0.000000 3 C 1.316279 2.073568 0.000000 4 C 1.507903 2.205945 2.493454 0.000000 5 H 2.090732 3.040718 1.072830 2.743046 0.000000 6 H 2.093371 2.419968 1.073840 3.478413 1.822982 7 H 2.141720 3.045259 2.682647 1.084000 2.535927 8 H 2.141406 2.427111 3.320288 1.084768 3.699342 9 C 3.018088 3.750507 3.226523 2.528250 3.041646 10 H 3.750492 4.614120 3.805404 3.062087 3.329032 11 C 3.226541 3.805439 3.124092 3.328068 3.063344 12 C 2.528250 3.062100 3.328056 1.564597 3.460668 13 H 3.041683 3.329087 3.063366 3.460689 3.349420 14 H 4.056557 4.690600 3.651718 4.240743 3.379952 15 H 2.741542 2.899470 3.677885 2.171950 4.061878 16 H 3.452432 3.972478 4.285508 2.171313 4.297186 6 7 8 9 10 6 H 0.000000 7 H 3.742584 0.000000 8 H 4.208037 1.752436 0.000000 9 C 4.056543 2.741542 3.452432 0.000000 10 H 4.690571 2.899452 3.972468 1.076283 0.000000 11 C 3.651723 3.677901 4.285518 1.316279 2.073568 12 C 4.240734 2.171950 2.171313 1.507902 2.205944 13 H 3.379980 4.061903 4.297203 2.090732 3.040718 14 H 4.038849 4.416037 5.252575 2.093371 2.419969 15 H 4.416024 3.055629 2.504051 2.141719 3.045262 16 H 5.252568 2.504051 2.447179 2.141406 2.427116 11 12 13 14 15 11 C 0.000000 12 C 2.493453 0.000000 13 H 1.072830 2.743045 0.000000 14 H 1.073840 3.478413 1.822983 0.000000 15 H 2.682640 1.084000 2.535914 3.742578 0.000000 16 H 3.320284 1.084768 3.699333 4.208034 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): 4.7386781 3.1541852 2.1495020 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3014458268 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) = -231.686060118 A.U. after 9 cycles Convg = 0.8033D-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= 9.55D-15 1.57D-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 0.001440516 0.000348620 0.000274886 2 1 0.000019082 0.000147569 0.000011474 3 6 0.005278806 0.000645831 0.000016081 4 6 -0.000438437 -0.001016128 0.001100780 5 1 0.000559531 -0.000059739 0.000010386 6 1 0.000590632 0.000222549 -0.000017910 7 1 -0.000161430 -0.000233990 0.000050603 8 1 -0.000055878 -0.000054440 0.000286069 9 6 -0.001440713 0.000348564 -0.000275024 10 1 -0.000019158 0.000147585 -0.000011501 11 6 -0.005278717 0.000645257 -0.000016017 12 6 0.000438546 -0.001015996 -0.001100715 13 1 -0.000559471 -0.000059814 -0.000010365 14 1 -0.000590655 0.000222506 0.000017904 15 1 0.000161457 -0.000233949 -0.000050604 16 1 0.000055887 -0.000054425 -0.000286049 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278806 RMS 0.001188488 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.59802 # 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 1.488864 -0.010932 -0.284556 2 1 0 1.936842 0.108149 -1.255983 3 6 0 1.554401 -1.174127 0.327932 4 6 0 0.739898 1.182722 0.252448 5 1 0 1.105215 -1.332469 1.289454 6 1 0 2.054028 -2.018663 -0.108156 7 1 0 0.740365 1.172038 1.336442 8 1 0 1.218046 2.101525 -0.070230 9 6 0 -1.488856 -0.011091 0.284560 10 1 0 -1.936828 0.107939 1.255996 11 6 0 -1.554288 -1.174288 -0.327935 12 6 0 -0.740018 1.182641 -0.252449 13 1 0 -1.105104 -1.332578 -1.289466 14 1 0 -2.053824 -2.018877 0.108156 15 1 0 -0.740484 1.171952 -1.336442 16 1 0 -1.218265 2.101394 0.070225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.316229 2.073470 0.000000 4 C 1.508024 2.205164 2.494764 0.000000 5 H 2.090730 3.040762 1.073016 2.745000 0.000000 6 H 2.093206 2.419622 1.073798 3.479345 1.823300 7 H 2.141799 3.046979 2.680342 1.084047 2.531379 8 H 2.140504 2.428215 3.316860 1.084871 3.695103 9 C 3.031619 3.758045 3.258211 2.528550 3.079781 10 H 3.758031 4.616856 3.833232 3.054035 3.365995 11 C 3.258229 3.833263 3.177122 3.340004 3.116717 12 C 2.528550 3.054046 3.339993 1.563672 3.479673 13 H 3.079815 3.366044 3.116736 3.479693 3.396518 14 H 4.091052 4.723403 3.712302 4.251581 3.441823 15 H 2.734168 2.882053 3.679772 2.171686 4.071125 16 H 3.452006 3.960626 4.299200 2.170614 4.321631 6 7 8 9 10 6 H 0.000000 7 H 3.740742 0.000000 8 H 4.204314 1.752384 0.000000 9 C 4.091039 2.734168 3.452005 0.000000 10 H 4.723376 2.882038 3.960617 1.076352 0.000000 11 C 3.712306 3.679786 4.299209 1.316229 2.073470 12 C 4.251572 2.171686 2.170614 1.508023 2.205163 13 H 3.441848 4.071148 4.321646 2.090730 3.040762 14 H 4.113543 4.415668 5.264472 2.093206 2.419622 15 H 4.415656 3.055687 2.510626 2.141799 3.046982 16 H 5.264465 2.510625 2.440356 2.140503 2.428219 11 12 13 14 15 11 C 0.000000 12 C 2.494764 0.000000 13 H 1.073016 2.744999 0.000000 14 H 1.073798 3.479345 1.823300 0.000000 15 H 2.680337 1.084047 2.531368 3.740737 0.000000 16 H 3.316856 1.084871 3.695096 4.204311 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): 4.7630662 3.0973182 2.1291386 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8757575126 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) = -231.686854692 A.U. after 9 cycles Convg = 0.6168D-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. 24 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= 9.34D-15 1.49D-08. Inverted reduced A of dimension 315 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 0.001207736 0.000288859 0.000273815 2 1 -0.000006489 0.000124197 0.000012814 3 6 0.004590479 0.000622997 -0.000018999 4 6 -0.000401977 -0.000917236 0.001038348 5 1 0.000508567 -0.000043549 0.000004780 6 1 0.000500459 0.000200200 -0.000027759 7 1 -0.000149689 -0.000216044 0.000036038 8 1 -0.000055102 -0.000059201 0.000268827 9 6 -0.001207896 0.000288822 -0.000273916 10 1 0.000006428 0.000124214 -0.000012831 11 6 -0.004590407 0.000622509 0.000019048 12 6 0.000402062 -0.000917120 -0.001038301 13 1 -0.000508517 -0.000043614 -0.000004767 14 1 -0.000500477 0.000200160 0.000027755 15 1 0.000149711 -0.000216009 -0.000036040 16 1 0.000055110 -0.000059186 -0.000268812 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590479 RMS 0.001038332 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91233 # 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 1.495640 -0.008516 -0.283282 2 1 0 1.936509 0.117248 -1.257194 3 6 0 1.581285 -1.170900 0.328149 4 6 0 0.737353 1.177114 0.258563 5 1 0 1.139758 -1.336007 1.292268 6 1 0 2.090294 -2.007930 -0.111457 7 1 0 0.729492 1.156787 1.342432 8 1 0 1.215677 2.100084 -0.052060 9 6 0 -1.495632 -0.008675 0.283286 10 1 0 -1.936498 0.117038 1.257205 11 6 0 -1.581172 -1.171064 -0.328152 12 6 0 -0.737473 1.177034 -0.258564 13 1 0 -1.139644 -1.336120 -1.292279 14 1 0 -2.090091 -2.008147 0.111456 15 1 0 -0.729610 1.156704 -1.342432 16 1 0 -1.215896 2.099954 0.052056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316177 2.073360 0.000000 4 C 1.508082 2.204271 2.496044 0.000000 5 H 2.090752 3.040808 1.073187 2.747044 0.000000 6 H 2.093035 2.419244 1.073761 3.480211 1.823579 7 H 2.141929 3.048866 2.678143 1.084088 2.526828 8 H 2.139634 2.429730 3.313241 1.084967 3.690488 9 C 3.044455 3.764110 3.289407 2.528424 3.118515 10 H 3.764098 4.617617 3.859628 3.044754 3.402341 11 C 3.289423 3.859656 3.229840 3.351676 3.171187 12 C 2.528424 3.044764 3.351666 1.562860 3.499207 13 H 3.118545 3.402385 3.171204 3.499225 3.446092 14 H 4.124537 4.754368 3.771862 4.261686 3.504000 15 H 2.726036 2.862853 3.680872 2.171540 4.080415 16 H 3.451162 3.947520 4.312648 2.170129 4.346614 6 7 8 9 10 6 H 0.000000 7 H 3.739119 0.000000 8 H 4.200507 1.752368 0.000000 9 C 4.124525 2.726036 3.451162 0.000000 10 H 4.754343 2.862839 3.947513 1.076423 0.000000 11 C 3.771865 3.680884 4.312656 1.316177 2.073360 12 C 4.261678 2.171539 2.170129 1.508082 2.204270 13 H 3.504021 4.080436 4.346628 2.090751 3.040808 14 H 4.186324 4.413860 5.275643 2.093035 2.419245 15 H 4.413849 3.055728 2.517771 2.141928 3.048868 16 H 5.275636 2.517771 2.433801 2.139634 2.429734 11 12 13 14 15 11 C 0.000000 12 C 2.496044 0.000000 13 H 1.073187 2.747044 0.000000 14 H 1.073761 3.480211 1.823579 0.000000 15 H 2.678138 1.084088 2.526819 3.739115 0.000000 16 H 3.313237 1.084967 3.690481 4.200504 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887230 3.0424571 2.1094562 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4707920000 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) = -231.687549719 A.U. after 9 cycles Convg = 0.5267D-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. 24 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= 9.17D-15 1.44D-08. Inverted reduced A of dimension 315 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 0.001011175 0.000225075 0.000265312 2 1 -0.000024028 0.000101375 0.000015726 3 6 0.003981425 0.000600230 -0.000031061 4 6 -0.000361262 -0.000820516 0.000947756 5 1 0.000458912 -0.000028151 -0.000001168 6 1 0.000423864 0.000180396 -0.000030839 7 1 -0.000134343 -0.000195186 0.000021068 8 1 -0.000054358 -0.000063037 0.000245444 9 6 -0.001011304 0.000225053 -0.000265388 10 1 0.000023979 0.000101392 -0.000015736 11 6 -0.003981370 0.000599812 0.000031099 12 6 0.000361330 -0.000820414 -0.000947721 13 1 -0.000458871 -0.000028208 0.000001176 14 1 -0.000423878 0.000180360 0.000030836 15 1 0.000134362 -0.000195157 -0.000021071 16 1 0.000054366 -0.000063023 -0.000245433 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981425 RMS 0.000904099 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22665 # 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 1.502119 -0.006171 -0.281922 2 1 0 1.935009 0.125940 -1.258646 3 6 0 1.608070 -1.167414 0.328377 4 6 0 0.734744 1.171342 0.264834 5 1 0 1.175182 -1.338998 1.295451 6 1 0 2.125779 -1.996967 -0.115142 7 1 0 0.718374 1.141126 1.348412 8 1 0 1.213206 2.098402 -0.033459 9 6 0 -1.502112 -0.006331 0.281925 10 1 0 -1.935002 0.125731 1.258656 11 6 0 -1.607957 -1.167580 -0.328380 12 6 0 -0.734863 1.171262 -0.264834 13 1 0 -1.175065 -1.339115 -1.295460 14 1 0 -2.125577 -1.997188 0.115141 15 1 0 -0.718490 1.141044 -1.348412 16 1 0 -1.213424 2.098272 0.033456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.316121 2.073233 0.000000 4 C 1.508092 2.203292 2.497302 0.000000 5 H 2.090794 3.040853 1.073342 2.749175 0.000000 6 H 2.092854 2.418828 1.073727 3.481026 1.823823 7 H 2.142086 3.050829 2.676077 1.084123 2.522398 8 H 2.138792 2.431602 3.309441 1.085055 3.685534 9 C 3.056685 3.768907 3.320166 2.527989 3.157711 10 H 3.768896 4.616687 3.884714 3.034555 3.438027 11 C 3.320180 3.884739 3.282401 3.363139 3.226774 12 C 2.527989 3.034564 3.363130 1.562143 3.519114 13 H 3.157738 3.438067 3.226789 3.519130 3.498068 14 H 4.157160 4.783652 3.830681 4.271232 3.566701 15 H 2.717463 2.842456 3.681506 2.171490 4.089818 16 H 3.449974 3.933479 4.325796 2.169814 4.371830 6 7 8 9 10 6 H 0.000000 7 H 3.737701 0.000000 8 H 4.196607 1.752371 0.000000 9 C 4.157149 2.717463 3.449974 0.000000 10 H 4.783630 2.842444 3.933472 1.076493 0.000000 11 C 3.830683 3.681517 4.325804 1.316121 2.073233 12 C 4.271225 2.171490 2.169814 1.508092 2.203291 13 H 3.566720 4.089836 4.371842 2.090793 3.040853 14 H 4.257588 4.411125 5.286153 2.092854 2.418829 15 H 4.411115 3.055722 2.525289 2.142086 3.050831 16 H 5.286147 2.525288 2.427553 2.138792 2.431606 11 12 13 14 15 11 C 0.000000 12 C 2.497302 0.000000 13 H 1.073343 2.749175 0.000000 14 H 1.073727 3.481026 1.823823 0.000000 15 H 2.676073 1.084123 2.522391 3.737698 0.000000 16 H 3.309437 1.085055 3.685528 4.196604 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): 4.8157210 2.9893062 2.0903313 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0834389270 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) = -231.688154611 A.U. after 9 cycles Convg = 0.5081D-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 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.46D-08. Inverted reduced A of dimension 315 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 0.000847756 0.000158797 0.000249976 2 1 -0.000034701 0.000079224 0.000019182 3 6 0.003439791 0.000577562 -0.000024758 4 6 -0.000315816 -0.000727081 0.000835018 5 1 0.000410549 -0.000013496 -0.000006637 6 1 0.000358360 0.000162455 -0.000028681 7 1 -0.000116227 -0.000172132 0.000007252 8 1 -0.000052993 -0.000065172 0.000217010 9 6 -0.000847858 0.000158784 -0.000250033 10 1 0.000034662 0.000079240 -0.000019188 11 6 -0.003439752 0.000577202 0.000024786 12 6 0.000315872 -0.000726994 -0.000834992 13 1 -0.000410515 -0.000013546 0.000006641 14 1 -0.000358372 0.000162423 0.000028679 15 1 0.000116244 -0.000172108 -0.000007254 16 1 0.000053001 -0.000065158 -0.000217001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439791 RMS 0.000783360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54098 # 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 1.508355 -0.003971 -0.280520 2 1 0 1.932538 0.134024 -1.260323 3 6 0 1.634830 -1.163631 0.328755 4 6 0 0.732127 1.165425 0.271072 5 1 0 1.211419 -1.341267 1.299081 6 1 0 2.160698 -1.985777 -0.118865 7 1 0 0.707331 1.125318 1.354198 8 1 0 1.210611 2.096437 -0.014915 9 6 0 -1.508349 -0.004131 0.280523 10 1 0 -1.932534 0.133816 1.260331 11 6 0 -1.634716 -1.163800 -0.328757 12 6 0 -0.732246 1.165346 -0.271072 13 1 0 -1.211299 -1.341388 -1.299089 14 1 0 -2.160497 -1.986001 0.118865 15 1 0 -0.707446 1.125239 -1.354198 16 1 0 -1.210830 2.096308 0.014913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073091 0.000000 4 C 1.508068 2.202259 2.498540 0.000000 5 H 2.090854 3.040895 1.073482 2.751368 0.000000 6 H 2.092664 2.418376 1.073697 3.481801 1.824033 7 H 2.142250 3.052788 2.674150 1.084151 2.518171 8 H 2.137969 2.433779 3.305468 1.085136 3.680271 9 C 3.068432 3.772664 3.350573 2.527387 3.197269 10 H 3.772655 4.614378 3.908618 3.023784 3.473012 11 C 3.350586 3.908640 3.335004 3.374468 3.283570 12 C 2.527387 3.023792 3.374459 1.561509 3.539254 13 H 3.197293 3.473047 3.283584 3.539268 3.552471 14 H 4.189084 4.811403 3.889068 4.280412 3.630208 15 H 2.708814 2.821495 3.682053 2.171517 4.099461 16 H 3.448538 3.918870 4.338603 2.169618 4.396964 6 7 8 9 10 6 H 0.000000 7 H 3.736456 0.000000 8 H 4.192606 1.752380 0.000000 9 C 4.189074 2.708814 3.448538 0.000000 10 H 4.811384 2.821484 3.918865 1.076563 0.000000 11 C 3.889070 3.682062 4.338610 1.316064 2.073091 12 C 4.280406 2.171517 2.169618 1.508068 2.202258 13 H 3.630225 4.099477 4.396975 2.090854 3.040895 14 H 4.327730 4.408037 5.296090 2.092664 2.418376 15 H 4.408029 3.055650 2.532952 2.142250 3.052789 16 H 5.296085 2.532951 2.421625 2.137969 2.433783 11 12 13 14 15 11 C 0.000000 12 C 2.498540 0.000000 13 H 1.073482 2.751368 0.000000 14 H 1.073697 3.481801 1.824033 0.000000 15 H 2.674147 1.084151 2.518165 3.736454 0.000000 16 H 3.305465 1.085136 3.680266 4.192604 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8441581 2.9375335 2.0716209 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7099680017 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) = -231.688677362 A.U. after 9 cycles Convg = 0.5295D-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= 8.95D-15 1.48D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711516 0.000091342 0.000228870 2 1 -0.000040224 0.000057817 0.000022365 3 6 0.002955320 0.000555195 -0.000004786 4 6 -0.000266647 -0.000637542 0.000707916 5 1 0.000363846 0.000000483 -0.000011068 6 1 0.000301829 0.000145705 -0.000022944 7 1 -0.000096487 -0.000147816 -0.000004096 8 1 -0.000050441 -0.000065050 0.000185112 9 6 -0.000711596 0.000091337 -0.000228913 10 1 0.000040192 0.000057832 -0.000022367 11 6 -0.002955295 0.000554883 0.000004807 12 6 0.000266695 -0.000637468 -0.000707895 13 1 -0.000363819 0.000000438 0.000011068 14 1 -0.000301839 0.000145677 0.000022942 15 1 0.000096501 -0.000147797 0.000004093 16 1 0.000050449 -0.000065037 -0.000185105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955320 RMS 0.000674248 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.85527 # 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 1.514390 -0.002002 -0.279134 2 1 0 1.929222 0.141245 -1.262256 3 6 0 1.661639 -1.159507 0.329446 4 6 0 0.729575 1.159387 0.277081 5 1 0 1.248454 -1.342585 1.303301 6 1 0 2.195225 -1.974379 -0.122255 7 1 0 0.696709 1.109649 1.359615 8 1 0 1.207897 2.094157 0.003049 9 6 0 -1.514385 -0.002162 0.279136 10 1 0 -1.929221 0.141039 1.262263 11 6 0 -1.661525 -1.159678 -0.329448 12 6 0 -0.729693 1.159308 -0.277081 13 1 0 -1.248332 -1.342710 -1.303308 14 1 0 -2.195025 -1.974607 0.122254 15 1 0 -0.696822 1.109572 -1.359615 16 1 0 -1.208115 2.094028 -0.003051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076630 0.000000 3 C 1.316005 2.072938 0.000000 4 C 1.508023 2.201210 2.499750 0.000000 5 H 2.090929 3.040934 1.073607 2.753584 0.000000 6 H 2.092468 2.417897 1.073669 3.482541 1.824212 7 H 2.142398 3.054685 2.672341 1.084174 2.514169 8 H 2.137158 2.436220 3.301324 1.085210 3.674710 9 C 3.079797 3.775564 3.380697 2.526768 3.237117 10 H 3.775556 4.610941 3.931392 3.012774 3.507198 11 C 3.380708 3.931411 3.387855 3.385749 3.341751 12 C 2.526768 3.012781 3.385742 1.560948 3.559515 13 H 3.237138 3.507229 3.341763 3.559527 3.609480 14 H 4.220431 4.837676 3.947300 4.289425 3.694843 15 H 2.700462 2.800579 3.682932 2.171604 4.109537 16 H 3.446970 3.904080 4.351038 2.169486 4.421719 6 7 8 9 10 6 H 0.000000 7 H 3.735334 0.000000 8 H 4.188496 1.752381 0.000000 9 C 4.220423 2.700462 3.446970 0.000000 10 H 4.837658 2.800570 3.904075 1.076630 0.000000 11 C 3.947302 3.682940 4.351044 1.316005 2.072938 12 C 4.289419 2.171604 2.169486 1.508023 2.201209 13 H 3.694858 4.109551 4.421729 2.090929 3.040934 14 H 4.397053 4.405204 5.305556 2.092468 2.417897 15 H 4.405197 3.055509 2.540515 2.142397 3.054686 16 H 5.305551 2.540515 2.416020 2.137158 2.436223 11 12 13 14 15 11 C 0.000000 12 C 2.499751 0.000000 13 H 1.073607 2.753584 0.000000 14 H 1.073669 3.482541 1.824212 0.000000 15 H 2.672339 1.084174 2.514165 3.735332 0.000000 16 H 3.301321 1.085210 3.674705 4.188494 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): 4.8741317 2.8868402 2.0531963 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3467774526 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) = -231.689125080 A.U. after 9 cycles Convg = 0.6694D-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 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-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= 8.89D-15 1.51D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595424 0.000023832 0.000203535 2 1 -0.000042576 0.000037160 0.000024913 3 6 0.002519855 0.000533611 0.000024138 4 6 -0.000215831 -0.000552247 0.000575102 5 1 0.000319503 0.000013881 -0.000014337 6 1 0.000252613 0.000129521 -0.000015305 7 1 -0.000076423 -0.000123256 -0.000012056 8 1 -0.000046326 -0.000062386 0.000151627 9 6 -0.000595483 0.000023831 -0.000203568 10 1 0.000042551 0.000037175 -0.000024912 11 6 -0.002519843 0.000533342 -0.000024123 12 6 0.000215872 -0.000552186 -0.000575085 13 1 -0.000319481 0.000013841 0.000014335 14 1 -0.000252622 0.000129498 0.000015303 15 1 0.000076434 -0.000123241 0.000012053 16 1 0.000046333 -0.000062375 -0.000151622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519855 RMS 0.000575578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16959 # 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 1.520228 -0.000369 -0.277836 2 1 0 1.925052 0.147275 -1.264544 3 6 0 1.688570 -1.154984 0.330641 4 6 0 0.727163 1.153259 0.282664 5 1 0 1.286360 -1.342655 1.308334 6 1 0 2.229465 -1.962818 -0.124928 7 1 0 0.686860 1.094418 1.364507 8 1 0 1.205102 2.091536 0.019900 9 6 0 -1.520224 -0.000529 0.277838 10 1 0 -1.925054 0.147070 1.264550 11 6 0 -1.688455 -1.155158 -0.330643 12 6 0 -0.727281 1.153182 -0.282664 13 1 0 -1.286235 -1.342784 -1.308341 14 1 0 -2.229265 -1.963048 0.124927 15 1 0 -0.686972 1.094343 -1.364507 16 1 0 -1.205319 2.091408 -0.019901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072780 0.000000 4 C 1.507968 2.200180 2.500918 0.000000 5 H 2.091019 3.040973 1.073721 2.755773 0.000000 6 H 2.092273 2.417413 1.073642 3.483242 1.824360 7 H 2.142510 3.056486 2.670601 1.084191 2.510354 8 H 2.136356 2.438909 3.296997 1.085280 3.668833 9 C 3.090812 3.777659 3.410559 2.526262 3.277215 10 H 3.777652 4.606477 3.952949 3.001795 3.540392 11 C 3.410568 3.952965 3.441162 3.397080 3.401606 12 C 2.526262 3.001801 3.397073 1.560450 3.579836 13 H 3.277233 3.540418 3.401617 3.579847 3.669500 14 H 4.251239 4.862350 4.005586 4.298456 3.760979 15 H 2.692764 2.780215 3.684589 2.171733 4.120325 16 H 3.445383 3.889474 4.363088 2.169368 4.445837 6 7 8 9 10 6 H 0.000000 7 H 3.734265 0.000000 8 H 4.184266 1.752366 0.000000 9 C 4.251231 2.692764 3.445383 0.000000 10 H 4.862335 2.780207 3.889470 1.076696 0.000000 11 C 4.005588 3.684596 4.363092 1.315948 2.072780 12 C 4.298451 2.171732 2.169368 1.507968 2.200180 13 H 3.760991 4.120336 4.445845 2.091019 3.040973 14 H 4.465726 4.403231 5.314656 2.092273 2.417413 15 H 4.403225 3.055312 2.547728 2.142510 3.056487 16 H 5.314652 2.547728 2.410749 2.136356 2.438911 11 12 13 14 15 11 C 0.000000 12 C 2.500918 0.000000 13 H 1.073721 2.755774 0.000000 14 H 1.073642 3.483243 1.824360 0.000000 15 H 2.670599 1.084191 2.510350 3.734263 0.000000 16 H 3.296995 1.085280 3.668828 4.184264 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057197 2.8370019 2.0349659 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9909578188 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) = -231.689504698 A.U. after 9 cycles Convg = 0.7969D-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. 25 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= 8.83D-15 1.55D-08. Inverted reduced A of dimension 316 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 0.000493145 -0.000043170 0.000176118 2 1 -0.000043672 0.000017178 0.000027147 3 6 0.002127419 0.000513779 0.000057348 4 6 -0.000166046 -0.000471456 0.000444902 5 1 0.000278451 0.000026905 -0.000017070 6 1 0.000209529 0.000113473 -0.000007287 7 1 -0.000057301 -0.000099408 -0.000016244 8 1 -0.000040544 -0.000057201 0.000118436 9 6 -0.000493185 -0.000043166 -0.000176142 10 1 0.000043652 0.000017192 -0.000027144 11 6 -0.002127419 0.000513548 -0.000057337 12 6 0.000166082 -0.000471408 -0.000444888 13 1 -0.000278434 0.000026869 0.000017065 14 1 -0.000209537 0.000113453 0.000007286 15 1 0.000057310 -0.000099396 0.000016242 16 1 0.000040551 -0.000057191 -0.000118432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127419 RMS 0.000486809 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 8.48384 # 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 1.525803 0.000796 -0.276708 2 1 0 1.919835 0.151683 -1.267356 3 6 0 1.715648 -1.150000 0.332557 4 6 0 0.724976 1.147097 0.287623 5 1 0 1.325274 -1.341091 1.314492 6 1 0 2.263392 -1.951182 -0.126498 7 1 0 0.678141 1.079960 1.368735 8 1 0 1.202305 2.088563 0.035079 9 6 0 -1.525799 0.000636 0.276710 10 1 0 -1.919840 0.151479 1.267361 11 6 0 -1.715533 -1.150177 -0.332559 12 6 0 -0.725094 1.147020 -0.287623 13 1 0 -1.325148 -1.341225 -1.314497 14 1 0 -2.263193 -1.951416 0.126497 15 1 0 -0.678252 1.079887 -1.368735 16 1 0 -1.202522 2.088436 -0.035079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072629 0.000000 4 C 1.507912 2.199204 2.502020 0.000000 5 H 2.091122 3.041022 1.073826 2.757879 0.000000 6 H 2.092085 2.416947 1.073615 3.483899 1.824480 7 H 2.142571 3.058183 2.668858 1.084206 2.506634 8 H 2.135564 2.441862 3.292461 1.085348 3.662587 9 C 3.101378 3.778803 3.440067 2.525962 3.317506 10 H 3.778797 4.600858 3.972968 2.991019 3.572219 11 C 3.440075 3.972982 3.495051 3.408545 3.463486 12 C 2.525962 2.991024 3.408540 1.560003 3.600206 13 H 3.317521 3.572242 3.463494 3.600215 3.733138 14 H 4.281378 4.885036 4.063976 4.307656 3.828959 15 H 2.686041 2.760778 3.687485 2.171886 4.132186 16 H 3.443890 3.875388 4.374739 2.169218 4.469089 6 7 8 9 10 6 H 0.000000 7 H 3.733171 0.000000 8 H 4.179899 1.752332 0.000000 9 C 4.281371 2.686041 3.443890 0.000000 10 H 4.885023 2.760772 3.875385 1.076760 0.000000 11 C 4.063977 3.687491 4.374743 1.315894 2.072629 12 C 4.307652 2.171886 2.169218 1.507912 2.199204 13 H 3.828969 4.132196 4.469096 2.091122 3.041022 14 H 4.533649 4.402709 5.323483 2.092085 2.416947 15 H 4.402704 3.055085 2.554333 2.142571 3.058183 16 H 5.323479 2.554332 2.405851 2.135563 2.441864 11 12 13 14 15 11 C 0.000000 12 C 2.502020 0.000000 13 H 1.073826 2.757880 0.000000 14 H 1.073615 3.483899 1.824480 0.000000 15 H 2.668857 1.084206 2.506631 3.733170 0.000000 16 H 3.292459 1.085348 3.662584 4.179897 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): 4.9389223 2.7879583 2.0169153 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6412119677 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) = -231.689823101 A.U. after 9 cycles Convg = 0.9681D-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 4.06D-06. 25 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= 8.84D-15 1.56D-08. Inverted reduced A of dimension 316 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.