Entering Link 1 = C:\G09W\l1.exe PID= 2856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\week 3\day 1\chair trial 2\optimisation_chai r_1_d_twice_IRC.chk --------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g --------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,71=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.41272 -0.00004 -0.2771 H -1.80421 -0.0001 -1.27921 C -0.97683 -1.20629 0.2569 H -0.82196 -1.27837 1.31743 C -0.97686 1.20627 0.25673 H -1.30095 2.12569 -0.19878 H -1.3011 -2.12578 -0.19835 H -0.82211 1.27861 1.31727 C 1.4126 0. 0.27719 H 1.80349 -0.00006 1.27955 C 0.97694 -1.20626 -0.25697 H 0.82241 -1.2783 -1.31755 C 0.97691 1.20628 -0.2568 H 1.30074 2.12571 0.19886 H 1.30099 -2.12574 0.19844 H 0.82249 1.27857 -1.31739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412717 -0.000036 -0.277096 2 1 0 -1.804211 -0.000103 -1.279210 3 6 0 -0.976832 -1.206294 0.256898 4 1 0 -0.821963 -1.278371 1.317431 5 6 0 -0.976860 1.206274 0.256729 6 1 0 -1.300949 2.125694 -0.198777 7 1 0 -1.301104 -2.125776 -0.198348 8 1 0 -0.822112 1.278605 1.317268 9 6 0 1.412599 -0.000005 0.277193 10 1 0 1.803490 -0.000062 1.279549 11 6 0 0.976937 -1.206262 -0.256970 12 1 0 0.822411 -1.278300 -1.317551 13 6 0 0.976910 1.206284 -0.256801 14 1 0 1.300737 2.125712 0.198864 15 1 0 1.300986 -2.125736 0.198440 16 1 0 0.822489 1.278567 -1.317387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075872 0.000000 3 C 1.389317 2.121104 0.000000 4 H 2.127357 3.056358 1.074201 0.000000 5 C 1.389290 2.121077 2.412568 2.706020 0.000000 6 H 2.130106 2.437134 3.378584 3.757123 1.076035 7 H 2.130124 2.437184 1.076034 1.801459 3.378577 8 H 2.127377 3.056356 2.706112 2.556977 1.074207 9 C 2.879174 3.573549 2.676737 2.776613 2.676759 10 H 3.573112 4.422981 3.198593 2.920362 3.198711 11 C 2.676907 3.199153 2.020216 2.391648 3.146671 12 H 2.777103 2.921370 2.391935 3.105978 3.448020 13 C 2.676927 3.199269 3.146669 3.447849 2.020130 14 H 3.479680 4.042833 4.036453 4.164713 2.456860 15 H 3.479787 4.042773 2.457080 2.545011 4.036616 16 H 2.777260 2.921644 3.448255 4.022986 2.391803 6 7 8 9 10 6 H 0.000000 7 H 4.251469 0.000000 8 H 1.801454 3.757171 0.000000 9 C 3.479724 3.479831 2.776784 0.000000 10 H 4.042503 4.042443 2.920650 1.075878 0.000000 11 C 4.036592 2.457319 3.448096 1.389311 2.121084 12 H 4.165031 2.545614 4.022995 2.127339 3.056360 13 C 2.457095 4.036754 2.391527 1.389284 2.121057 14 H 2.631898 5.000250 2.544583 2.130099 2.437121 15 H 5.000250 2.632168 4.165196 2.130116 2.437170 16 H 2.545171 4.165506 3.105820 2.127360 3.056360 11 12 13 14 15 11 C 0.000000 12 H 1.074198 0.000000 13 C 2.412546 2.705960 0.000000 14 H 3.378562 3.757075 1.076031 0.000000 15 H 1.076029 1.801502 3.378555 4.251448 0.000000 16 H 2.706051 2.556867 1.074203 1.801498 3.757122 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): 4.5903094 4.0342251 2.4715691 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7605483534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619322158 A.U. after 11 cycles Convg = 0.3056D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.37D+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= 4.33D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 1.00D-04. 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= 1.51D-14 2.13D-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 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10055 -1.03224 -0.95528 -0.87204 Alpha occ. eigenvalues -- -0.76463 -0.74765 -0.65467 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57226 -0.52888 -0.50788 -0.50749 -0.50299 Alpha occ. eigenvalues -- -0.47904 -0.33718 -0.28108 Alpha virt. eigenvalues -- 0.14405 0.20682 0.28002 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32788 0.33099 0.34113 0.37750 0.38022 Alpha virt. eigenvalues -- 0.38454 0.38822 0.41871 0.53015 0.53983 Alpha virt. eigenvalues -- 0.57303 0.57361 0.87995 0.88836 0.89378 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98264 1.06948 1.07132 Alpha virt. eigenvalues -- 1.07494 1.09162 1.12116 1.14707 1.20024 Alpha virt. eigenvalues -- 1.26125 1.28950 1.29568 1.31541 1.33172 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40637 1.41957 1.43377 Alpha virt. eigenvalues -- 1.45958 1.48836 1.61261 1.62729 1.67690 Alpha virt. eigenvalues -- 1.77706 1.95860 2.00066 2.28260 2.30792 Alpha virt. eigenvalues -- 2.75383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303519 0.407693 0.438448 -0.049707 0.438446 -0.044487 2 H 0.407693 0.468891 -0.042429 0.002276 -0.042432 -0.002383 3 C 0.438448 -0.042429 5.373260 0.397054 -0.112768 0.003385 4 H -0.049707 0.002276 0.397054 0.474415 0.000555 -0.000042 5 C 0.438446 -0.042432 -0.112768 0.000555 5.373327 0.387644 6 H -0.044487 -0.002383 0.003385 -0.000042 0.387644 0.471774 7 H -0.044485 -0.002382 0.387644 -0.024080 0.003385 -0.000062 8 H -0.049699 0.002276 0.000553 0.001853 0.397057 -0.024081 9 C -0.052666 0.000010 -0.055830 -0.006389 -0.055831 0.001084 10 H 0.000011 0.000004 0.000218 0.000401 0.000219 -0.000016 11 C -0.055798 0.000218 0.093315 -0.021042 -0.018449 0.000187 12 H -0.006377 0.000400 -0.021015 0.000962 0.000461 -0.000011 13 C -0.055800 0.000219 -0.018448 0.000461 0.093280 -0.010551 14 H 0.001084 -0.000016 0.000187 -0.000011 -0.010566 -0.000291 15 H 0.001083 -0.000016 -0.010559 -0.000566 0.000187 0.000000 16 H -0.006376 0.000399 0.000461 -0.000005 -0.021022 -0.000566 7 8 9 10 11 12 1 C -0.044485 -0.049699 -0.052666 0.000011 -0.055798 -0.006377 2 H -0.002382 0.002276 0.000010 0.000004 0.000218 0.000400 3 C 0.387644 0.000553 -0.055830 0.000218 0.093315 -0.021015 4 H -0.024080 0.001853 -0.006389 0.000401 -0.021042 0.000962 5 C 0.003385 0.397057 -0.055831 0.000219 -0.018449 0.000461 6 H -0.000062 -0.024081 0.001084 -0.000016 0.000187 -0.000011 7 H 0.471765 -0.000042 0.001083 -0.000016 -0.010544 -0.000565 8 H -0.000042 0.474406 -0.006388 0.000401 0.000461 -0.000005 9 C 0.001083 -0.006388 5.303587 0.407692 0.438449 -0.049705 10 H -0.000016 0.000401 0.407692 0.468913 -0.042435 0.002277 11 C -0.010544 0.000461 0.438449 -0.042435 5.373264 0.397047 12 H -0.000565 -0.000005 -0.049705 0.002277 0.397047 0.474378 13 C 0.000187 -0.021048 0.438447 -0.042439 -0.112783 0.000552 14 H 0.000000 -0.000567 -0.044490 -0.002382 0.003386 -0.000042 15 H -0.000291 -0.000011 -0.044488 -0.002382 0.387644 -0.024072 16 H -0.000011 0.000962 -0.049697 0.002276 0.000551 0.001853 13 14 15 16 1 C -0.055800 0.001084 0.001083 -0.006376 2 H 0.000219 -0.000016 -0.000016 0.000399 3 C -0.018448 0.000187 -0.010559 0.000461 4 H 0.000461 -0.000011 -0.000566 -0.000005 5 C 0.093280 -0.010566 0.000187 -0.021022 6 H -0.010551 -0.000291 0.000000 -0.000566 7 H 0.000187 0.000000 -0.000291 -0.000011 8 H -0.021048 -0.000567 -0.000011 0.000962 9 C 0.438447 -0.044490 -0.044488 -0.049697 10 H -0.042439 -0.002382 -0.002382 0.002276 11 C -0.112783 0.003386 0.387644 0.000551 12 H 0.000552 -0.000042 -0.024072 0.001853 13 C 5.373330 0.387644 0.003386 0.397050 14 H 0.387644 0.471768 -0.000062 -0.024073 15 H 0.003386 -0.000062 0.471759 -0.000042 16 H 0.397050 -0.024073 -0.000042 0.474369 Mulliken atomic charges: 1 1 C -0.224889 2 H 0.207273 3 C -0.433476 4 H 0.223863 5 C -0.433493 6 H 0.218416 7 H 0.218413 8 H 0.223871 9 C -0.224868 10 H 0.207258 11 C -0.433471 12 H 0.223861 13 C -0.433488 14 H 0.218433 15 H 0.218430 16 H 0.223869 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017616 3 C 0.008800 5 C 0.008793 9 C -0.017610 11 C 0.008820 13 C 0.008814 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212523 2 H 0.027427 3 C 0.084238 4 H -0.009729 5 C 0.084227 6 H 0.018030 7 H 0.018034 8 H -0.009719 9 C -0.212575 10 H 0.027431 11 C 0.084242 12 H -0.009703 13 C 0.084231 14 H 0.018038 15 H 0.018042 16 H -0.009693 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185096 2 H 0.000000 3 C 0.092544 4 H 0.000000 5 C 0.092538 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185144 10 H 0.000000 11 C 0.092581 12 H 0.000000 13 C 0.092577 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3813 YY= -35.6404 ZZ= -36.8783 XY= -0.0001 XZ= 2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4146 YY= 3.3263 ZZ= 2.0884 XY= -0.0001 XZ= 2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0062 YYY= 0.0001 ZZZ= -0.0001 XYY= -0.0003 XXY= -0.0025 XXZ= -0.0043 XZZ= 0.0022 YZZ= 0.0010 YYZ= 0.0009 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6506 YYYY= -308.2751 ZZZZ= -86.4836 XXXY= -0.0007 XXXZ= 13.2509 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 2.6786 ZZZY= 0.0001 XXYY= -111.4796 XXZZ= -73.4748 YYZZ= -68.8276 XXYZ= 0.0001 YYXZ= 4.0380 ZZXY= -0.0001 N-N= 2.317605483534D+02 E-N=-1.001861305005D+03 KE= 2.312267299057D+02 Exact polarizability: 64.171 0.000 70.939 5.810 0.000 49.757 Approx polarizability: 63.896 0.000 69.188 7.402 0.000 45.871 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 0.000135686 -0.000017990 -0.000100966 2 1 -0.000059668 -0.000001421 0.000026443 3 6 -0.000036005 0.000016466 0.000030510 4 1 -0.000037354 0.000004084 0.000037922 5 6 -0.000026828 0.000011585 0.000044026 6 1 0.000025696 -0.000019531 0.000011153 7 1 0.000038002 0.000016994 0.000005959 8 1 -0.000040796 -0.000010259 0.000034666 9 6 -0.000128664 -0.000017915 0.000096585 10 1 0.000071251 -0.000001395 -0.000033901 11 6 0.000027825 0.000019317 -0.000015162 12 1 0.000026253 -0.000000279 -0.000038736 13 6 0.000018128 0.000008708 -0.000028657 14 1 -0.000016017 -0.000017004 -0.000019713 15 1 -0.000028153 0.000014531 -0.000014579 16 1 0.000030646 -0.000005890 -0.000035551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135686 RMS 0.000043024 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 -1.412720 -0.006973 -0.277091 2 1 0 -1.804220 -0.002977 -1.279204 3 6 0 -0.999606 -1.202807 0.260125 4 1 0 -0.811425 -1.275983 1.314612 5 6 0 -0.954090 1.209759 0.253511 6 1 0 -1.301034 2.124582 -0.196592 7 1 0 -1.301025 -2.126889 -0.200530 8 1 0 -0.832663 1.280998 1.320092 9 6 0 1.412596 -0.006942 0.277195 10 1 0 1.803493 -0.002941 1.279549 11 6 0 0.999707 -1.202773 -0.260187 12 1 0 0.811877 -1.275909 -1.314736 13 6 0 0.954134 1.209771 -0.253579 14 1 0 1.300834 2.124601 0.196685 15 1 0 1.300884 -2.126848 0.200628 16 1 0 0.833025 1.280963 -1.320195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075880 0.000000 3 C 1.374512 2.111049 0.000000 4 H 2.122607 3.055170 1.073643 0.000000 5 C 1.404392 2.131353 2.413005 2.706511 0.000000 6 H 2.135996 2.439621 3.372086 3.753304 1.076970 7 H 2.124236 2.434696 1.075631 1.805381 3.385223 8 H 2.132213 3.057590 2.705678 2.557075 1.075832 9 C 2.879174 3.573555 2.692416 2.762782 2.661226 10 H 3.573118 4.422986 3.215008 2.908550 3.182399 11 C 2.692587 3.215573 2.065909 2.401155 3.146668 12 H 2.763283 2.909566 2.401458 3.090077 3.428787 13 C 2.661394 3.182951 3.146669 3.428614 1.974452 14 H 3.483023 4.043043 4.045701 4.156365 2.434101 15 H 3.476454 4.042574 2.479849 2.535109 4.027487 16 H 2.791096 2.933469 3.467717 4.022983 2.382311 6 7 8 9 10 6 H 0.000000 7 H 4.251472 0.000000 8 H 1.797592 3.761030 0.000000 9 C 3.483053 3.476511 2.790629 0.000000 10 H 4.042702 4.042254 2.932484 1.075886 0.000000 11 C 4.045830 2.480104 3.467561 1.374507 2.111032 12 H 4.156678 2.535739 4.023009 2.122589 3.055170 13 C 2.434320 4.027636 2.382049 1.404386 2.131329 14 H 2.631423 5.000261 2.554510 2.135989 2.439610 15 H 5.000242 2.632652 4.173564 2.124227 2.434680 16 H 2.555071 4.173880 3.121800 2.132196 3.057595 11 12 13 14 15 11 C 0.000000 12 H 1.073640 0.000000 13 C 2.412983 2.706454 0.000000 14 H 3.372066 3.753257 1.076965 0.000000 15 H 1.075627 1.805424 3.385198 4.251451 0.000000 16 H 2.705614 2.556965 1.075828 1.797636 3.760980 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): 4.5902193 4.0333887 2.4712399 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7593913408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620549420 A.U. after 10 cycles Convg = 0.7781D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-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 2.15D-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 0.000075989 -0.003572962 -0.000452044 2 1 -0.000109991 -0.000134645 0.000041553 3 6 -0.012588956 0.001243192 0.002226240 4 1 0.000455439 0.000163661 -0.000460641 5 6 0.012654932 0.002349436 -0.001500525 6 1 0.000030703 -0.000212818 0.000177560 7 1 -0.000021444 0.000106830 -0.000005538 8 1 -0.000440957 0.000056560 -0.000217640 9 6 -0.000069035 -0.003573298 0.000447586 10 1 0.000121469 -0.000134868 -0.000048927 11 6 0.012581162 0.001247028 -0.002209119 12 1 -0.000466261 0.000159431 0.000459050 13 6 -0.012663479 0.002347201 0.001514971 14 1 -0.000020303 -0.000210439 -0.000186248 15 1 0.000030456 0.000104602 -0.000003186 16 1 0.000430279 0.000061089 0.000216908 ------------------------------------------------------------------- Cartesian Forces: Max 0.012663479 RMS 0.003800686 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.31430 # 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 -1.412552 -0.013500 -0.277666 2 1 0 -1.806379 -0.005653 -1.278788 3 6 0 -1.022433 -1.200081 0.263571 4 1 0 -0.800462 -1.273160 1.310626 5 6 0 -0.931215 1.213588 0.250238 6 1 0 -1.301355 2.123221 -0.193857 7 1 0 -1.303161 -2.127786 -0.201574 8 1 0 -0.841026 1.282773 1.321274 9 6 0 1.412458 -0.013470 0.277745 10 1 0 1.805945 -0.005621 1.279002 11 6 0 1.022512 -1.200047 -0.263609 12 1 0 0.800726 -1.273091 -1.310713 13 6 0 0.931237 1.213600 -0.250284 14 1 0 1.301291 2.123250 0.193852 15 1 0 1.303146 -2.127757 0.201575 16 1 0 0.841197 1.282742 -1.321331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.361287 2.102403 0.000000 4 H 2.117562 3.053442 1.072817 0.000000 5 C 1.419899 2.142517 2.415429 2.706555 0.000000 6 H 2.141253 2.442177 3.366210 3.748302 1.077801 7 H 2.118481 2.432502 1.075084 1.808270 3.392236 8 H 2.136253 3.058148 2.704849 2.556278 1.077051 9 C 2.879090 3.575439 2.708678 2.747850 2.645606 10 H 3.575193 4.426192 3.233815 2.898451 3.168103 11 C 2.708806 3.234160 2.111805 2.409730 3.147495 12 H 2.748155 2.899037 2.409898 3.071680 3.408777 13 C 2.645727 3.168429 3.147496 3.408695 1.928536 14 H 3.486112 4.044566 4.055747 4.147307 2.411379 15 H 3.474876 4.045237 2.504545 2.526954 4.019866 16 H 2.801582 2.944730 3.485605 4.019313 2.369822 6 7 8 9 10 6 H 0.000000 7 H 4.251015 0.000000 8 H 1.792729 3.763582 0.000000 9 C 3.486064 3.474862 2.801319 0.000000 10 H 4.044329 4.045026 2.944181 1.075830 0.000000 11 C 4.055778 2.504657 3.485545 1.361281 2.102396 12 H 4.147414 2.527258 4.019346 2.117559 3.053452 13 C 2.411444 4.019922 2.369704 1.419891 2.142506 14 H 2.631366 5.001085 2.562617 2.141255 2.442195 15 H 5.001060 2.637303 4.181257 2.118480 2.432513 16 H 2.562837 4.181367 3.132608 2.136246 3.058161 11 12 13 14 15 11 C 0.000000 12 H 1.072824 0.000000 13 C 2.415409 2.706506 0.000000 14 H 3.366198 3.748255 1.077803 0.000000 15 H 1.075080 1.808284 3.392220 4.251014 0.000000 16 H 2.704790 2.556175 1.077047 1.792741 3.763527 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): 4.5880481 4.0309523 2.4695156 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7441376080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623970640 A.U. after 10 cycles Convg = 0.7406D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 28 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 2.32D-08. Inverted reduced A of dimension 319 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 0.000005205 -0.005629763 -0.000724086 2 1 -0.000163892 -0.000212938 0.000034440 3 6 -0.022709105 0.001879760 0.003954708 4 1 0.000827723 0.000258892 -0.000667287 5 6 0.022883038 0.003804140 -0.003323275 6 1 0.000087115 -0.000250422 0.000250971 7 1 -0.000348836 0.000022153 0.000008274 8 1 -0.000533367 0.000129142 -0.000228068 9 6 0.000008590 -0.005630026 0.000714633 10 1 0.000170778 -0.000212795 -0.000037973 11 6 0.022699901 0.001881173 -0.003952468 12 1 -0.000830581 0.000259168 0.000671682 13 6 -0.022889899 0.003804614 0.003334317 14 1 -0.000086436 -0.000252375 -0.000253180 15 1 0.000350876 0.000020453 -0.000008522 16 1 0.000528891 0.000128824 0.000225833 ------------------------------------------------------------------- Cartesian Forces: Max 0.022889899 RMS 0.006825517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 0.62850 # 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 -1.412477 -0.019079 -0.278374 2 1 0 -1.808858 -0.007805 -1.278400 3 6 0 -1.045386 -1.198143 0.267278 4 1 0 -0.790227 -1.270521 1.306058 5 6 0 -0.908146 1.217251 0.246595 6 1 0 -1.300208 2.121689 -0.191497 7 1 0 -1.308996 -2.128621 -0.201438 8 1 0 -0.846325 1.284396 1.320992 9 6 0 1.412394 -0.019049 0.278445 10 1 0 1.808490 -0.007773 1.278585 11 6 0 1.045459 -1.198108 -0.267311 12 1 0 0.790460 -1.270452 -1.306136 13 6 0 0.908161 1.217262 -0.246636 14 1 0 1.300155 2.121717 0.191481 15 1 0 1.308994 -2.128593 0.201431 16 1 0 0.846457 1.284360 -1.321041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075777 0.000000 3 C 1.350068 2.094974 0.000000 4 H 2.112754 3.051473 1.072105 0.000000 5 C 1.434731 2.153521 2.419378 2.706544 0.000000 6 H 2.145469 2.444346 3.361055 3.742972 1.078724 7 H 2.113480 2.430550 1.074698 1.810525 3.399452 8 H 2.139520 3.058282 2.704244 2.555576 1.078267 9 C 2.879227 3.577759 2.725999 2.733809 2.629517 10 H 3.577551 4.429828 3.253356 2.889397 3.153696 11 C 2.726112 3.253652 2.158106 2.418776 3.148751 12 H 2.734074 2.889897 2.418924 3.053216 3.388938 13 C 2.629621 3.153969 3.148751 3.388871 1.882086 14 H 3.487426 4.044920 4.065560 4.137542 2.386983 15 H 3.476588 4.050758 2.532425 2.522541 4.014028 16 H 2.808717 2.953338 3.502092 4.013453 2.353852 6 7 8 9 10 6 H 0.000000 7 H 4.250331 0.000000 8 H 1.787371 3.765706 0.000000 9 C 3.487380 3.476571 2.808503 0.000000 10 H 4.044719 4.050578 2.952887 1.075778 0.000000 11 C 4.065582 2.532519 3.502054 1.350063 2.094972 12 H 4.137624 2.522802 4.013491 2.112748 3.051479 13 C 2.387032 4.014070 2.353760 1.434722 2.153509 14 H 2.628414 5.002742 2.565985 2.145470 2.444366 15 H 5.002722 2.648806 4.188951 2.113480 2.430563 16 H 2.566156 4.189025 3.137810 2.139513 3.058295 11 12 13 14 15 11 C 0.000000 12 H 1.072107 0.000000 13 C 2.419358 2.706495 0.000000 14 H 3.361041 3.742920 1.078723 0.000000 15 H 1.074696 1.810536 3.399438 4.250331 0.000000 16 H 2.704181 2.555469 1.078266 1.787382 3.765649 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): 4.5847351 4.0268608 2.4666392 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7216638636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628962697 A.U. after 11 cycles Convg = 0.3462D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.91D+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= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-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= 2.58D-14 2.46D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105562 -0.006007570 -0.001190987 2 1 -0.000314076 -0.000202090 0.000057653 3 6 -0.029255756 0.001591386 0.005351813 4 1 0.000918065 0.000294854 -0.000776269 5 6 0.029351437 0.004482458 -0.004751018 6 1 0.000288107 -0.000271710 0.000264745 7 1 -0.000879929 -0.000032560 0.000126859 8 1 -0.000357702 0.000146283 -0.000299210 9 6 -0.000092684 -0.006008552 0.001182026 10 1 0.000319688 -0.000202327 -0.000060212 11 6 0.029249418 0.001592199 -0.005346101 12 1 -0.000920623 0.000294852 0.000777190 13 6 -0.029359206 0.004481420 0.004756960 14 1 -0.000286985 -0.000271988 -0.000265716 15 1 0.000880562 -0.000032757 -0.000127361 16 1 0.000354123 0.000146102 0.000299629 ------------------------------------------------------------------- Cartesian Forces: Max 0.029359206 RMS 0.008736259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 0.94270 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412320 -0.023550 -0.279331 2 1 0 -1.812308 -0.009187 -1.277827 3 6 0 -1.068523 -1.196976 0.271338 4 1 0 -0.781780 -1.268195 1.301332 5 6 0 -0.885091 1.220568 0.242630 6 1 0 -1.296947 2.120140 -0.189578 7 1 0 -1.319386 -2.129435 -0.199818 8 1 0 -0.848376 1.285684 1.319466 9 6 0 1.412247 -0.023522 0.279395 10 1 0 1.811985 -0.009158 1.277992 11 6 0 1.068592 -1.196941 -0.271366 12 1 0 0.781993 -1.268127 -1.301405 13 6 0 0.885100 1.220578 -0.242667 14 1 0 1.296903 2.120166 0.189555 15 1 0 1.319387 -2.129408 0.199807 16 1 0 0.848479 1.285647 -1.319508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075729 0.000000 3 C 1.341030 2.089012 0.000000 4 H 2.108368 3.049451 1.071532 0.000000 5 C 1.448531 2.164213 2.424662 2.706560 0.000000 6 H 2.148667 2.446205 3.356766 3.737516 1.079656 7 H 2.109434 2.429100 1.074430 1.812237 3.406889 8 H 2.142026 3.058069 2.703819 2.554812 1.079428 9 C 2.879297 3.580908 2.744317 2.721640 2.612828 10 H 3.580727 4.434829 3.274383 2.883286 3.139812 11 C 2.744418 3.274646 2.204946 2.429472 3.150463 12 H 2.721878 2.883727 2.429608 3.036384 3.369988 13 C 2.612918 3.140046 3.150462 3.369928 1.835508 14 H 3.486440 4.044076 4.074968 4.127708 2.360762 15 H 3.482303 4.060327 2.564500 2.523876 4.010473 16 H 2.811971 2.959412 3.516973 4.006078 2.334476 6 7 8 9 10 6 H 0.000000 7 H 4.249646 0.000000 8 H 1.781781 3.767374 0.000000 9 C 3.486395 3.482288 2.811794 0.000000 10 H 4.043900 4.060170 2.959030 1.075729 0.000000 11 C 4.074983 2.564586 3.516950 1.341025 2.089012 12 H 4.127772 2.524112 4.006123 2.108362 3.049455 13 C 2.360797 4.010509 2.334403 1.448522 2.164202 14 H 2.621412 5.005566 2.564232 2.148668 2.446227 15 H 5.005545 2.668862 4.197104 2.109434 2.429114 16 H 2.564366 4.197157 3.137436 2.142019 3.058083 11 12 13 14 15 11 C 0.000000 12 H 1.071535 0.000000 13 C 2.424642 2.706512 0.000000 14 H 3.356750 3.737463 1.079656 0.000000 15 H 1.074429 1.812246 3.406874 4.249646 0.000000 16 H 2.703755 2.554703 1.079427 1.781791 3.767316 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): 4.5805528 4.0206324 2.4626265 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6885278249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634827519 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 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 2.45D-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 0.000278822 -0.005136120 -0.001612585 2 1 -0.000461387 -0.000111403 0.000086076 3 6 -0.032446147 0.000859607 0.006285058 4 1 0.000770453 0.000260711 -0.000795417 5 6 0.032006448 0.004335323 -0.005671785 6 1 0.000571928 -0.000261370 0.000221916 7 1 -0.001562472 -0.000067594 0.000311554 8 1 -0.000004342 0.000122082 -0.000398674 9 6 -0.000267018 -0.005137211 0.001604415 10 1 0.000465994 -0.000111684 -0.000088171 11 6 0.032440881 0.000860308 -0.006280039 12 1 -0.000772452 0.000260609 0.000796059 13 6 -0.032013643 0.004334049 0.005676954 14 1 -0.000571185 -0.000261598 -0.000222648 15 1 0.001562784 -0.000067679 -0.000311804 16 1 0.000001336 0.000121972 0.000399091 ------------------------------------------------------------------- Cartesian Forces: Max 0.032446147 RMS 0.009578977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.25688 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412041 -0.026896 -0.280505 2 1 0 -1.816736 -0.009551 -1.277020 3 6 0 -1.091904 -1.196467 0.275732 4 1 0 -0.775718 -1.266454 1.296702 5 6 0 -0.862384 1.223399 0.238408 6 1 0 -1.291340 2.118703 -0.188187 7 1 0 -1.335256 -2.130177 -0.196515 8 1 0 -0.847117 1.286571 1.316909 9 6 0 1.411975 -0.026868 0.280564 10 1 0 1.816448 -0.009525 1.277169 11 6 0 1.091970 -1.196431 -0.275757 12 1 0 0.775916 -1.266386 -1.296773 13 6 0 0.862388 1.223407 -0.238442 14 1 0 1.291302 2.118729 0.188160 15 1 0 1.335260 -2.130150 0.196503 16 1 0 0.847196 1.286533 -1.316946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075695 0.000000 3 C 1.334086 2.084511 0.000000 4 H 2.104518 3.047551 1.071099 0.000000 5 C 1.461037 2.174275 2.431013 2.706818 0.000000 6 H 2.150973 2.447665 3.353408 3.732298 1.080535 7 H 2.106358 2.428244 1.074268 1.813505 3.414563 8 H 2.143844 3.057542 2.703599 2.554102 1.080457 9 C 2.879212 3.584821 2.763584 2.712031 2.595699 10 H 3.584660 4.441160 3.297002 2.880899 3.126542 11 C 2.763676 3.297238 2.252431 2.442497 3.152688 12 H 2.712248 2.881296 2.442624 3.022198 3.352587 13 C 2.595776 3.126745 3.152686 3.352532 1.789477 14 H 3.483017 4.041809 4.083854 4.118361 2.332918 15 H 3.492689 4.074713 2.601762 2.532319 4.009699 16 H 2.811308 2.962762 3.530159 3.997843 2.312094 6 7 8 9 10 6 H 0.000000 7 H 4.249115 0.000000 8 H 1.776258 3.768674 0.000000 9 C 3.482975 3.492677 2.811161 0.000000 10 H 4.041654 4.074574 2.962434 1.075696 0.000000 11 C 4.083864 2.601843 3.530147 1.334082 2.084514 12 H 4.118414 2.532538 3.997894 2.104512 3.047555 13 C 2.332943 4.009730 2.312037 1.461028 2.174265 14 H 2.609918 5.009989 2.557224 2.150974 2.447689 15 H 5.009966 2.699281 4.206193 2.106359 2.428258 16 H 2.557330 4.206230 3.131755 2.143837 3.057556 11 12 13 14 15 11 C 0.000000 12 H 1.071101 0.000000 13 C 2.430992 2.706772 0.000000 14 H 3.353392 3.732245 1.080535 0.000000 15 H 1.074268 1.813512 3.414547 4.249115 0.000000 16 H 2.703535 2.553994 1.080456 1.776267 3.768615 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): 4.5759838 4.0115403 2.4574057 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6425917794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640977526 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-14 2.30D-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 0.000480966 -0.003718206 -0.001870043 2 1 -0.000579392 0.000026091 0.000118632 3 6 -0.033114250 0.000160880 0.006714021 4 1 0.000468117 0.000168559 -0.000740856 5 6 0.031406673 0.003586113 -0.005999046 6 1 0.000841553 -0.000223458 0.000153274 7 1 -0.002272818 -0.000072063 0.000511767 8 1 0.000369666 0.000073380 -0.000465212 9 6 -0.000470384 -0.003719279 0.001862648 10 1 0.000583210 0.000025812 -0.000120375 11 6 0.033109867 0.000161419 -0.006709751 12 1 -0.000469747 0.000168416 0.000741366 13 6 -0.031413199 0.003584749 0.006003674 14 1 -0.000841081 -0.000223637 -0.000153842 15 1 0.002273013 -0.000072094 -0.000511833 16 1 -0.000372193 0.000073315 0.000465576 ------------------------------------------------------------------- Cartesian Forces: Max 0.033114250 RMS 0.009579063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033157596 Current lowest Hessian eigenvalue = 0.0004391843 Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.57104 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411630 -0.029201 -0.281840 2 1 0 -1.822125 -0.008700 -1.275907 3 6 0 -1.115681 -1.196421 0.280413 4 1 0 -0.772502 -1.265566 1.292365 5 6 0 -0.840509 1.225625 0.234081 6 1 0 -1.283574 2.117464 -0.187296 7 1 0 -1.357362 -2.130682 -0.191440 8 1 0 -0.842915 1.286978 1.313656 9 6 0 1.411572 -0.029174 0.281893 10 1 0 1.821867 -0.008676 1.276043 11 6 0 1.115744 -1.196385 -0.280435 12 1 0 0.772686 -1.265500 -1.292433 13 6 0 0.840509 1.225633 -0.234112 14 1 0 1.283539 2.117489 0.187265 15 1 0 1.357366 -2.130655 0.191428 16 1 0 0.842975 1.286940 -1.313688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.328954 2.081316 0.000000 4 H 2.101239 3.045889 1.070794 0.000000 5 C 1.472053 2.183390 2.438068 2.707513 0.000000 6 H 2.152558 2.448608 3.350936 3.727665 1.081315 7 H 2.104125 2.427938 1.074196 1.814432 3.422427 8 H 2.145080 3.056708 2.703565 2.553605 1.081319 9 C 2.878934 3.589422 2.783788 2.705530 2.578502 10 H 3.589279 4.448721 3.321326 2.882844 3.114070 11 C 2.783872 3.321541 2.300828 2.458446 3.155596 12 H 2.705730 2.883204 2.458566 3.011443 3.337417 13 C 2.578568 3.114246 3.155592 3.337366 1.745000 14 H 3.477395 4.038155 4.092302 4.110184 2.304169 15 H 3.508195 4.094500 2.645123 2.548878 4.012118 16 H 2.807166 2.963590 3.541832 3.989557 2.287677 6 7 8 9 10 6 H 0.000000 7 H 4.248789 0.000000 8 H 1.771085 3.769665 0.000000 9 C 3.477356 3.508186 2.807045 0.000000 10 H 4.038019 4.094376 2.963309 1.075684 0.000000 11 C 4.092310 2.645200 3.541831 1.328950 2.081319 12 H 4.110229 2.549084 3.989614 2.101233 3.045892 13 C 2.304188 4.012145 2.287633 1.472045 2.183381 14 H 2.594295 5.016446 2.545646 2.152559 2.448635 15 H 5.016424 2.741594 4.216735 2.104126 2.427951 16 H 2.545729 4.216760 3.121724 2.145073 3.056723 11 12 13 14 15 11 C 0.000000 12 H 1.070797 0.000000 13 C 2.438047 2.707469 0.000000 14 H 3.350920 3.727612 1.081315 0.000000 15 H 1.074196 1.814439 3.422411 4.248788 0.000000 16 H 2.703501 2.553496 1.081318 1.771092 3.769606 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): 4.5716861 3.9984020 2.4507873 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5791336154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646983099 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-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= 1.71D-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= 2.65D-14 2.30D-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 0.000617134 -0.002293012 -0.001923927 2 1 -0.000655680 0.000174151 0.000153104 3 6 -0.032130866 -0.000246825 0.006676743 4 1 0.000104092 0.000042644 -0.000639511 5 6 0.028277283 0.002519094 -0.005701983 6 1 0.001006294 -0.000173614 0.000091076 7 1 -0.002896391 -0.000033120 0.000685117 8 1 0.000641776 0.000011942 -0.000471363 9 6 -0.000607847 -0.002293968 0.001917320 10 1 0.000658848 0.000173908 -0.000154572 11 6 0.032127204 -0.000246504 -0.006673206 12 1 -0.000105440 0.000042489 0.000639967 13 6 -0.028283071 0.002517778 0.005706143 14 1 -0.001006034 -0.000173754 -0.000091511 15 1 0.002896555 -0.000033120 -0.000685058 16 1 -0.000643857 0.000011909 0.000471661 ------------------------------------------------------------------- Cartesian Forces: Max 0.032130866 RMS 0.008982197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 1.88517 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411149 -0.030605 -0.283262 2 1 0 -1.828456 -0.006506 -1.274418 3 6 0 -1.140112 -1.196611 0.285323 4 1 0 -0.772496 -1.265772 1.288455 5 6 0 -0.820115 1.227153 0.229885 6 1 0 -1.274284 2.116432 -0.186742 7 1 0 -1.386294 -2.130662 -0.184608 8 1 0 -0.836532 1.286801 1.310119 9 6 0 1.411097 -0.030580 0.283311 10 1 0 1.828226 -0.006484 1.274542 11 6 0 1.140172 -1.196575 -0.285343 12 1 0 0.772669 -1.265707 -1.288520 13 6 0 0.820110 1.227160 -0.229913 14 1 0 1.274251 2.116456 0.186707 15 1 0 1.386300 -2.130635 0.184597 16 1 0 0.836574 1.286762 -1.310148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.325262 2.079173 0.000000 4 H 2.098526 3.044523 1.070607 0.000000 5 C 1.481418 2.191254 2.445425 2.708785 0.000000 6 H 2.153559 2.448879 3.349194 3.723882 1.081972 7 H 2.102519 2.428009 1.074193 1.815130 3.430348 8 H 2.145835 3.055550 2.703646 2.553468 1.082004 9 C 2.878554 3.594691 2.805049 2.702608 2.561845 10 H 3.594563 4.457411 3.347534 2.889593 3.102721 11 C 2.805125 3.347728 2.350607 2.477887 3.159532 12 H 2.702791 2.889920 2.478000 3.004719 3.325187 13 C 2.561901 3.102874 3.159526 3.325138 1.703453 14 H 3.470175 4.033441 4.100645 4.103960 2.275762 15 H 3.529126 4.120109 2.695422 2.574274 4.018091 16 H 2.800394 2.962466 3.552457 3.982119 2.262713 6 7 8 9 10 6 H 0.000000 7 H 4.248571 0.000000 8 H 1.766496 3.770344 0.000000 9 C 3.470141 3.529120 2.800296 0.000000 10 H 4.033322 4.119998 2.962226 1.075693 0.000000 11 C 4.100650 2.695495 3.552465 1.325259 2.079176 12 H 4.103997 2.574468 3.982179 2.098520 3.044525 13 C 2.275775 4.018114 2.262679 1.481409 2.191246 14 H 2.575752 5.025374 2.530965 2.153560 2.448907 15 H 5.025353 2.797067 4.229260 2.102520 2.428023 16 H 2.531030 4.229275 3.108871 2.145828 3.055566 11 12 13 14 15 11 C 0.000000 12 H 1.070609 0.000000 13 C 2.445405 2.708743 0.000000 14 H 3.349176 3.723830 1.081972 0.000000 15 H 1.074193 1.815136 3.430332 4.248569 0.000000 16 H 2.703583 2.553361 1.082003 1.766502 3.770287 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): 4.5683771 3.9794717 2.4423897 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4867279271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652555772 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 27 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 2.68D-08. Inverted reduced A of dimension 318 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 0.000571262 -0.001136955 -0.001793530 2 1 -0.000688297 0.000303052 0.000183964 3 6 -0.030167826 -0.000326039 0.006266373 4 1 -0.000252185 -0.000090024 -0.000517945 5 6 0.023372355 0.001381209 -0.004839985 6 1 0.001016328 -0.000128693 0.000057578 7 1 -0.003348762 0.000053421 0.000804299 8 1 0.000753202 -0.000054838 -0.000415412 9 6 -0.000563322 -0.001137726 0.001787739 10 1 0.000690912 0.000302868 -0.000185210 11 6 0.030164774 -0.000325961 -0.006263502 12 1 0.000251064 -0.000090181 0.000518372 13 6 -0.023377350 0.001380062 0.004843664 14 1 -0.001016222 -0.000128797 -0.000057890 15 1 0.003348932 0.000053442 -0.000804168 16 1 -0.000754864 -0.000054840 0.000415654 ------------------------------------------------------------------- Cartesian Forces: Max 0.030167826 RMS 0.008011760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 2.19925 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410769 -0.031263 -0.284695 2 1 0 -1.835709 -0.002924 -1.272514 3 6 0 -1.165502 -1.196816 0.290397 4 1 0 -0.776044 -1.267254 1.285068 5 6 0 -0.802034 1.227914 0.226137 6 1 0 -1.264507 2.115537 -0.186231 7 1 0 -1.422389 -2.129727 -0.176155 8 1 0 -0.829012 1.285886 1.306765 9 6 0 1.410723 -0.031238 0.284739 10 1 0 1.835503 -0.002904 1.272627 11 6 0 1.165560 -1.196780 -0.290414 12 1 0 0.776206 -1.267191 -1.285131 13 6 0 0.802025 1.227920 -0.226162 14 1 0 1.264475 2.115561 0.186193 15 1 0 1.422397 -2.129700 0.176146 16 1 0 0.829039 1.285848 -1.306791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322649 2.077798 0.000000 4 H 2.096355 3.043459 1.070519 0.000000 5 C 1.488970 2.197589 2.452662 2.710696 0.000000 6 H 2.154029 2.448297 3.347933 3.721101 1.082499 7 H 2.101301 2.428194 1.074236 1.815708 3.438085 8 H 2.146175 3.054038 2.703708 2.553782 1.082518 9 C 2.878380 3.600716 2.827639 2.703765 2.546604 10 H 3.600602 4.467162 3.375831 2.901537 3.093001 11 C 2.827707 3.376007 2.402330 2.501387 3.165026 12 H 2.703932 2.901832 2.501494 3.002566 3.316673 13 C 2.546649 3.093133 3.165018 3.316626 1.666607 14 H 3.462299 4.028268 4.109439 4.100571 2.249438 15 H 3.555649 4.151752 2.753280 2.608959 4.027922 16 H 2.792167 2.960234 3.562698 3.976475 2.239112 6 7 8 9 10 6 H 0.000000 7 H 4.248210 0.000000 8 H 1.762672 3.770617 0.000000 9 C 3.462270 3.555644 2.792090 0.000000 10 H 4.028166 4.151651 2.960032 1.075716 0.000000 11 C 4.109443 2.753348 3.562713 1.322646 2.077802 12 H 4.100602 2.609141 3.976538 2.096350 3.043461 13 C 2.249448 4.027941 2.239086 1.488963 2.197583 14 H 2.556257 5.037162 2.515299 2.154030 2.448327 15 H 5.037142 2.866518 4.244216 2.101302 2.428207 16 H 2.515348 4.244221 3.095126 2.146168 3.054054 11 12 13 14 15 11 C 0.000000 12 H 1.070521 0.000000 13 C 2.452642 2.710657 0.000000 14 H 3.347916 3.721050 1.082499 0.000000 15 H 1.074236 1.815713 3.438069 4.248209 0.000000 16 H 2.703647 2.553677 1.082518 1.762677 3.770562 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): 4.5667447 3.9525147 2.4316273 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3445992215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657530601 A.U. after 11 cycles Convg = 0.1697D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 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 2.74D-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 0.000247180 -0.000336456 -0.001528005 2 1 -0.000681970 0.000393232 0.000203828 3 6 -0.027681262 -0.000170340 0.005593408 4 1 -0.000558918 -0.000205470 -0.000394750 5 6 0.017551346 0.000360466 -0.003586863 6 1 0.000875787 -0.000098222 0.000060575 7 1 -0.003577536 0.000179038 0.000857103 8 1 0.000709163 -0.000121314 -0.000313712 9 6 -0.000240618 -0.000337007 0.001523051 10 1 0.000684103 0.000393118 -0.000204890 11 6 0.027678744 -0.000170499 -0.005591120 12 1 0.000557984 -0.000205630 0.000395158 13 6 -0.017555511 0.000359582 0.003590023 14 1 -0.000875783 -0.000098297 -0.000060769 15 1 0.003577729 0.000179077 -0.000856949 16 1 -0.000710437 -0.000121279 0.000313911 ------------------------------------------------------------------- Cartesian Forces: Max 0.027681262 RMS 0.006883709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 2.51323 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410812 -0.031328 -0.286047 2 1 0 -1.843815 0.001967 -1.270232 3 6 0 -1.192035 -1.196851 0.295531 4 1 0 -0.783462 -1.270085 1.282295 5 6 0 -0.787171 1.227878 0.223186 6 1 0 -1.255527 2.114667 -0.185369 7 1 0 -1.465333 -2.127460 -0.166419 8 1 0 -0.821530 1.284057 1.304062 9 6 0 1.410772 -0.031303 0.286087 10 1 0 1.843633 0.001987 1.270335 11 6 0 1.192091 -1.196815 -0.295545 12 1 0 0.783613 -1.270024 -1.282354 13 6 0 0.787159 1.227883 -0.223208 14 1 0 1.255495 2.114690 0.185331 15 1 0 1.465344 -2.127433 0.166412 16 1 0 0.821543 1.284019 -1.304085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320810 2.076920 0.000000 4 H 2.094704 3.042673 1.070514 0.000000 5 C 1.494605 2.202192 2.459361 2.713217 0.000000 6 H 2.153960 2.446734 3.346856 3.719332 1.082899 7 H 2.100251 2.428192 1.074301 1.816263 3.445285 8 H 2.146145 3.052181 2.703574 2.554519 1.082880 9 C 2.879006 3.607710 2.851876 2.709552 2.533860 10 H 3.607609 4.477918 3.406279 2.918893 3.085524 11 C 2.851938 3.406437 2.456304 2.529378 3.172647 12 H 2.709704 2.919159 2.529478 3.005519 3.312631 13 C 2.533897 3.085636 3.172638 3.312587 1.636393 14 H 3.454965 4.023429 4.119327 4.100900 2.227186 15 H 3.587569 4.189131 2.818567 2.652803 4.041677 16 H 2.783873 2.957860 3.573232 3.973518 2.218934 6 7 8 9 10 6 H 0.000000 7 H 4.247355 0.000000 8 H 1.759736 3.770311 0.000000 9 C 3.454941 3.587565 2.783814 0.000000 10 H 4.023343 4.189041 2.957690 1.075742 0.000000 11 C 4.119331 2.818630 3.573253 1.320808 2.076924 12 H 4.100927 2.652973 3.973583 2.094699 3.042675 13 C 2.227192 4.041692 2.218915 1.494598 2.202187 14 H 2.538238 5.051978 2.501109 2.153962 2.446765 15 H 5.051960 2.949516 4.261725 2.100252 2.428205 16 H 2.501144 4.261723 3.082550 2.146138 3.052198 11 12 13 14 15 11 C 0.000000 12 H 1.070516 0.000000 13 C 2.459342 2.713179 0.000000 14 H 3.346839 3.719283 1.082899 0.000000 15 H 1.074301 1.816267 3.445270 4.247353 0.000000 16 H 2.703515 2.554418 1.082880 1.759741 3.770258 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): 4.5673539 3.9154153 2.4178709 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1258758498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661861720 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 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= 2.11D-14 2.56D-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 -0.000376845 0.000130197 -0.001188175 2 1 -0.000646343 0.000436418 0.000206545 3 6 -0.024980404 0.000082557 0.004769553 4 1 -0.000794146 -0.000285607 -0.000280939 5 6 0.011855773 -0.000419973 -0.002228772 6 1 0.000642691 -0.000082311 0.000093498 7 1 -0.003565620 0.000320357 0.000843853 8 1 0.000565514 -0.000180944 -0.000195055 9 6 0.000382052 0.000129867 0.001184049 10 1 0.000648054 0.000436375 -0.000207451 11 6 0.024978363 0.000082198 -0.004767752 12 1 0.000793369 -0.000285776 0.000281328 13 6 -0.011859107 -0.000420545 0.002231390 14 1 -0.000642744 -0.000082365 -0.000093582 15 1 0.003565840 0.000320418 -0.000843712 16 1 -0.000566447 -0.000180866 0.000195223 ------------------------------------------------------------------- Cartesian Forces: Max 0.024980404 RMS 0.005808846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 2.82710 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411715 -0.030958 -0.287222 2 1 0 -1.852607 0.007910 -1.267720 3 6 0 -1.219571 -1.196596 0.300554 4 1 0 -0.794849 -1.274130 1.280215 5 6 0 -0.776075 1.227089 0.221277 6 1 0 -1.248434 2.113725 -0.183768 7 1 0 -1.513620 -2.123595 -0.156011 8 1 0 -0.815044 1.281191 1.302345 9 6 0 1.411681 -0.030934 0.287257 10 1 0 1.852446 0.007929 1.267812 11 6 0 1.219624 -1.196560 -0.300567 12 1 0 0.794991 -1.274071 -1.280270 13 6 0 0.776059 1.227094 -0.221297 14 1 0 1.248402 2.113747 0.183729 15 1 0 1.513634 -2.123567 0.156006 16 1 0 0.815047 1.281155 -1.302365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319513 2.076308 0.000000 4 H 2.093528 3.042113 1.070577 0.000000 5 C 1.498430 2.205093 2.465203 2.716211 0.000000 6 H 2.153375 2.444265 3.345688 3.718406 1.083193 7 H 2.099221 2.427781 1.074357 1.816856 3.451580 8 H 2.145804 3.050085 2.703083 2.555497 1.083122 9 C 2.881248 3.615942 2.877922 2.720345 2.524530 10 H 3.615853 4.489582 3.438569 2.941429 3.080700 11 C 2.877978 3.438712 2.512175 2.561834 3.182643 12 H 2.720483 2.941667 2.561927 3.013914 3.313412 13 C 2.524559 3.080795 3.182631 3.313369 1.613998 14 H 3.449315 4.019640 4.130728 4.105468 2.210447 15 H 3.623966 4.231048 2.889737 2.704530 4.058808 16 H 2.776801 2.956134 3.584449 3.973785 2.203651 6 7 8 9 10 6 H 0.000000 7 H 4.245700 0.000000 8 H 1.757689 3.769267 0.000000 9 C 3.449295 3.623962 2.776757 0.000000 10 H 4.019567 4.230965 2.955993 1.075766 0.000000 11 C 4.130732 2.889795 3.584475 1.319511 2.076312 12 H 4.105492 2.704687 3.973850 2.093523 3.042114 13 C 2.210451 4.058818 2.203638 1.498424 2.205090 14 H 2.523736 5.069443 2.490434 2.153378 2.444295 15 H 5.069429 3.043291 4.281263 2.099223 2.427794 16 H 2.490459 4.281254 3.072737 2.145797 3.050101 11 12 13 14 15 11 C 0.000000 12 H 1.070579 0.000000 13 C 2.465185 2.716176 0.000000 14 H 3.345670 3.718358 1.083193 0.000000 15 H 1.074357 1.816860 3.451566 4.245698 0.000000 16 H 2.703027 2.555400 1.083121 1.757692 3.769218 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): 4.5705054 3.8674669 2.4008358 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8110897770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665603921 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-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. 27 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 2.32D-08. Inverted reduced A of dimension 318 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 -0.001196735 0.000349981 -0.000837880 2 1 -0.000594580 0.000437460 0.000191105 3 6 -0.022290304 0.000317552 0.003907596 4 1 -0.000949077 -0.000322063 -0.000183783 5 6 0.007276480 -0.000922572 -0.001070744 6 1 0.000406100 -0.000074626 0.000139610 7 1 -0.003344688 0.000441327 0.000775091 8 1 0.000401262 -0.000226607 -0.000090894 9 6 0.001200699 0.000349837 0.000834521 10 1 0.000595928 0.000437474 -0.000191870 11 6 0.022288683 0.000317057 -0.003906183 12 1 0.000948432 -0.000322245 0.000184146 13 6 -0.007279039 -0.000922841 0.001072836 14 1 -0.000406176 -0.000074666 -0.000139601 15 1 0.003344928 0.000441416 -0.000774985 16 1 -0.000401914 -0.000226485 0.000091036 ------------------------------------------------------------------- Cartesian Forces: Max 0.022290304 RMS 0.004930453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31386 NET REACTION COORDINATE UP TO THIS POINT = 3.14096 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413863 -0.030296 -0.288145 2 1 0 -1.861855 0.014536 -1.265189 3 6 0 -1.247707 -1.196018 0.305278 4 1 0 -0.809913 -1.279027 1.278847 5 6 0 -0.768461 1.225664 0.220413 6 1 0 -1.243530 2.112689 -0.181185 7 1 0 -1.564775 -2.118180 -0.145688 8 1 0 -0.809886 1.277300 1.301672 9 6 0 1.413833 -0.030272 0.288175 10 1 0 1.861714 0.014555 1.265271 11 6 0 1.247759 -1.195983 -0.305290 12 1 0 0.810045 -1.278971 -1.278898 13 6 0 0.768442 1.225669 -0.220430 14 1 0 1.243496 2.112711 0.181147 15 1 0 1.564793 -2.118152 0.145685 16 1 0 0.809879 1.277266 -1.301690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318585 2.075810 0.000000 4 H 2.092737 3.041711 1.070696 0.000000 5 C 1.500870 2.206662 2.470106 2.719463 0.000000 6 H 2.152403 2.441236 3.344280 3.717991 1.083413 7 H 2.098172 2.426935 1.074376 1.817496 3.456796 8 H 2.145254 3.047948 2.702183 2.556429 1.083283 9 C 2.885829 3.625615 2.905693 2.736031 2.518805 10 H 3.625537 4.502021 3.472114 2.968355 3.078366 11 C 2.905744 3.472241 2.569075 2.598153 3.194665 12 H 2.736156 2.968569 2.598238 3.027594 3.318556 13 C 2.518827 3.078446 3.194652 3.318515 1.598880 14 H 3.445906 4.017142 4.143572 4.114040 2.199174 15 H 3.663296 4.275610 2.964112 2.761778 4.078084 16 H 2.771646 2.955332 3.596268 3.977126 2.193313 6 7 8 9 10 6 H 0.000000 7 H 4.243195 0.000000 8 H 1.756356 3.767491 0.000000 9 C 3.445890 3.663291 2.771614 0.000000 10 H 4.017081 4.275534 2.955215 1.075789 0.000000 11 C 4.143577 2.964164 3.596297 1.318584 2.075814 12 H 4.114061 2.761921 3.977190 2.092732 3.041712 13 C 2.199176 4.078090 2.193304 1.500865 2.206660 14 H 2.513281 5.088580 2.483921 2.152405 2.441265 15 H 5.088569 3.143102 4.301685 2.098174 2.426948 16 H 2.483939 4.301672 3.066127 2.145248 3.047964 11 12 13 14 15 11 C 0.000000 12 H 1.070698 0.000000 13 C 2.470090 2.719432 0.000000 14 H 3.344263 3.717946 1.083413 0.000000 15 H 1.074376 1.817499 3.456784 4.243194 0.000000 16 H 2.702131 2.556339 1.083283 1.756359 3.767446 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): 4.5761597 3.8102016 2.3808708 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4029303934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668856832 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 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= 1.75D-14 2.10D-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 -0.002010453 0.000436096 -0.000529368 2 1 -0.000538504 0.000412579 0.000163642 3 6 -0.019759394 0.000485333 0.003105130 4 1 -0.001027743 -0.000319926 -0.000108693 5 6 0.004242797 -0.001201928 -0.000268856 6 1 0.000234270 -0.000068269 0.000182125 7 1 -0.002993905 0.000511181 0.000669513 8 1 0.000275871 -0.000254819 -0.000018755 9 6 0.002013372 0.000436084 0.000526670 10 1 0.000539554 0.000412629 -0.000164279 11 6 0.019758131 0.000484777 -0.003104016 12 1 0.001027211 -0.000320118 0.000109022 13 6 -0.004244695 -0.001201953 0.000270486 14 1 -0.000234349 -0.000068300 -0.000182049 15 1 0.002994150 0.000511297 -0.000669447 16 1 -0.000276312 -0.000254662 0.000018874 ------------------------------------------------------------------- Cartesian Forces: Max 0.019759394 RMS 0.004261707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 3.45495 # 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 -1.417422 -0.029431 -0.288791 2 1 0 -1.871370 0.021567 -1.262808 3 6 0 -1.276078 -1.195143 0.309572 4 1 0 -0.828078 -1.284350 1.278117 5 6 0 -0.763383 1.223717 0.220403 6 1 0 -1.240289 2.111609 -0.177562 7 1 0 -1.616486 -2.111530 -0.136067 8 1 0 -0.805725 1.272489 1.301876 9 6 0 1.417395 -0.029407 0.288817 10 1 0 1.871247 0.021587 1.262880 11 6 0 1.276128 -1.195109 -0.309581 12 1 0 0.828201 -1.284298 -1.278163 13 6 0 0.763362 1.223722 -0.220418 14 1 0 1.240254 2.111631 0.177526 15 1 0 1.616508 -2.111501 0.136066 16 1 0 0.805712 1.272458 -1.301892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317915 2.075364 0.000000 4 H 2.092211 3.041410 1.070860 0.000000 5 C 1.502473 2.207423 2.474206 2.722746 0.000000 6 H 2.151233 2.438093 3.342633 3.717723 1.083590 7 H 2.097161 2.425822 1.074354 1.818167 3.461030 8 H 2.144619 3.045982 2.700946 2.557047 1.083400 9 C 2.893064 3.636773 2.934991 2.756038 2.516108 10 H 3.636705 4.515117 3.506406 2.998676 3.077849 11 C 2.935037 3.506520 2.626234 2.637505 3.207991 12 H 2.756151 2.998867 2.637583 3.045953 3.327008 13 C 2.516125 3.077916 3.207977 3.326968 1.589111 14 H 3.444538 4.015611 4.157418 4.125772 2.191984 15 H 3.704085 4.321126 3.039222 2.822138 4.098131 16 H 2.768323 2.955169 3.608285 3.982836 2.186737 6 7 8 9 10 6 H 0.000000 7 H 4.240065 0.000000 8 H 1.755479 3.765182 0.000000 9 C 3.444525 3.704078 2.768300 0.000000 10 H 4.015560 4.321056 2.955072 1.075816 0.000000 11 C 4.157423 3.039268 3.608316 1.317914 2.075368 12 H 4.125792 2.822267 3.982898 2.092207 3.041411 13 C 2.191985 4.098133 2.186731 1.502469 2.207422 14 H 2.505830 5.108267 2.480797 2.151235 2.438120 15 H 5.108260 3.244427 4.321772 2.097163 2.425834 16 H 2.480809 4.321755 3.062080 2.144613 3.045997 11 12 13 14 15 11 C 0.000000 12 H 1.070861 0.000000 13 C 2.474191 2.722718 0.000000 14 H 3.342617 3.717681 1.083590 0.000000 15 H 1.074354 1.818169 3.461019 4.240063 0.000000 16 H 2.700899 2.556965 1.083399 1.755481 3.765142 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): 4.5840996 3.7464718 2.3587507 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9236259517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.671708405 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-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. 27 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 1.91D-08. Inverted reduced A of dimension 318 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 -0.002639538 0.000474064 -0.000287193 2 1 -0.000483299 0.000379250 0.000133333 3 6 -0.017451544 0.000593001 0.002414737 4 1 -0.001045486 -0.000293806 -0.000056741 5 6 0.002514444 -0.001349935 0.000216419 6 1 0.000139909 -0.000060638 0.000213671 7 1 -0.002600841 0.000526593 0.000549502 8 1 0.000204378 -0.000268438 0.000023840 9 6 0.002641649 0.000474133 0.000285034 10 1 0.000484109 0.000379318 -0.000133853 11 6 0.017450570 0.000592452 -0.002413853 12 1 0.001045048 -0.000294000 0.000057032 13 6 -0.002515823 -0.001349798 -0.000215164 14 1 -0.000139982 -0.000060663 -0.000213555 15 1 0.002601074 0.000526730 -0.000549467 16 1 -0.000204668 -0.000268262 -0.000023743 ------------------------------------------------------------------- Cartesian Forces: Max 0.017451544 RMS 0.003737752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 3.76907 # 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 -1.422326 -0.028388 -0.289175 2 1 0 -1.881009 0.028902 -1.260659 3 6 0 -1.304482 -1.194007 0.313380 4 1 0 -0.848748 -1.289778 1.277900 5 6 0 -0.759849 1.221309 0.221047 6 1 0 -1.237930 2.110546 -0.172907 7 1 0 -1.667322 -2.104004 -0.127507 8 1 0 -0.801984 1.266844 1.302762 9 6 0 1.422303 -0.028364 0.289198 10 1 0 1.880901 0.028924 1.260722 11 6 0 1.304530 -1.193973 -0.313388 12 1 0 0.848862 -1.289729 -1.277942 13 6 0 0.759825 1.221314 -0.221060 14 1 0 1.237893 2.110568 0.172873 15 1 0 1.667350 -2.103974 0.127507 16 1 0 0.801966 1.266817 -1.302776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317432 2.074967 0.000000 4 H 2.091846 3.041177 1.071057 0.000000 5 C 1.503644 2.207779 2.477681 2.725875 0.000000 6 H 2.150014 2.435159 3.340805 3.717325 1.083746 7 H 2.096268 2.424662 1.074304 1.818845 3.464492 8 H 2.143995 3.044326 2.699476 2.557171 1.083492 9 C 2.902832 3.649275 2.965580 2.779635 2.515574 10 H 3.649216 4.528723 3.541141 3.031543 3.078354 11 C 2.965623 3.541244 2.683241 2.679175 3.221935 12 H 2.779737 3.031713 2.679246 3.068257 3.337698 13 C 2.515587 3.078411 3.221920 3.337659 1.582677 14 H 3.444617 4.014461 4.171765 4.139747 2.187252 15 H 3.745368 4.366580 3.113579 2.883932 4.117955 16 H 2.766301 2.955091 3.620047 3.990103 2.182515 6 7 8 9 10 6 H 0.000000 7 H 4.236611 0.000000 8 H 1.754845 3.762592 0.000000 9 C 3.444607 3.745358 2.766284 0.000000 10 H 4.014418 4.366514 2.955010 1.075850 0.000000 11 C 4.171772 3.113618 3.620078 1.317431 2.074971 12 H 4.139767 2.884047 3.990162 2.091842 3.041178 13 C 2.187253 4.117953 2.182511 1.503641 2.207778 14 H 2.499852 5.127682 2.479842 2.150016 2.435183 15 H 5.127678 3.344409 4.340651 2.096270 2.424672 16 H 2.479850 4.340631 3.059654 2.143990 3.044340 11 12 13 14 15 11 C 0.000000 12 H 1.071058 0.000000 13 C 2.477668 2.725851 0.000000 14 H 3.340790 3.717288 1.083746 0.000000 15 H 1.074304 1.818847 3.464483 4.236609 0.000000 16 H 2.699435 2.557097 1.083492 1.754847 3.762557 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): 4.5941548 3.6790136 2.3352845 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4004489566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674219517 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.82D-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. 24 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= 1.46D-14 1.89D-08. Inverted reduced A of dimension 315 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 -0.003010135 0.000500577 -0.000110556 2 1 -0.000428607 0.000347220 0.000106107 3 6 -0.015374874 0.000661751 0.001844820 4 1 -0.001021692 -0.000258179 -0.000023919 5 6 0.001605649 -0.001430699 0.000504561 6 1 0.000098762 -0.000052947 0.000235854 7 1 -0.002224140 0.000505883 0.000433243 8 1 0.000172751 -0.000273622 0.000047971 9 6 0.003011659 0.000500692 0.000108834 10 1 0.000429229 0.000347294 -0.000106526 11 6 0.015374124 0.000661256 -0.001844118 12 1 0.001021334 -0.000258364 0.000024170 13 6 -0.001606641 -0.001430477 -0.000503596 14 1 -0.000098826 -0.000052967 -0.000235722 15 1 0.002224344 0.000506028 -0.000433229 16 1 -0.000172938 -0.000273446 -0.000047894 ------------------------------------------------------------------- Cartesian Forces: Max 0.015374874 RMS 0.003300354 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 4.08327 # 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 -1.428368 -0.027159 -0.289327 2 1 0 -1.890613 0.036550 -1.258767 3 6 0 -1.332826 -1.192632 0.316695 4 1 0 -0.871444 -1.295135 1.278074 5 6 0 -0.757159 1.218458 0.222236 6 1 0 -1.235869 2.109527 -0.167187 7 1 0 -1.716645 -2.095866 -0.120166 8 1 0 -0.798161 1.260373 1.304221 9 6 0 1.428347 -0.027135 0.289347 10 1 0 1.890518 0.036573 1.258823 11 6 0 1.332873 -1.192599 -0.316701 12 1 0 0.871550 -1.295090 -1.278111 13 6 0 0.757134 1.218464 -0.222247 14 1 0 1.235831 2.109548 0.167156 15 1 0 1.716678 -2.095835 0.120168 16 1 0 0.798140 1.260350 -1.304233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317087 2.074631 0.000000 4 H 2.091572 3.040995 1.071275 0.000000 5 C 1.504586 2.207939 2.480659 2.728736 0.000000 6 H 2.148814 2.432585 3.338832 3.716626 1.083890 7 H 2.095535 2.423608 1.074242 1.819508 3.467362 8 H 2.143431 3.043041 2.697834 2.556692 1.083572 9 C 2.914735 3.662814 2.997200 2.806143 2.516434 10 H 3.662763 4.542599 3.576100 3.066308 3.079213 11 C 2.997240 3.576192 2.739916 2.722651 3.236028 12 H 2.806237 3.066461 2.722715 3.093882 3.349874 13 C 2.516444 3.079262 3.236012 3.349836 1.578179 14 H 3.445555 4.013132 4.186258 4.155311 2.183824 15 H 3.786610 4.411470 3.186514 2.946225 4.137006 16 H 2.764968 2.954513 3.631190 3.998289 2.179637 6 7 8 9 10 6 H 0.000000 7 H 4.233047 0.000000 8 H 1.754335 3.759898 0.000000 9 C 3.445548 3.786598 2.764957 0.000000 10 H 4.013096 4.411409 2.954445 1.075892 0.000000 11 C 4.186266 3.186546 3.631221 1.317086 2.074634 12 H 4.155332 2.946326 3.998346 2.091568 3.040996 13 C 2.183824 4.137002 2.179634 1.504584 2.207939 14 H 2.494211 5.146375 2.480149 2.148816 2.432607 15 H 5.146375 3.441724 4.357812 2.095537 2.423617 16 H 2.480155 4.357791 3.058138 2.143426 3.043053 11 12 13 14 15 11 C 0.000000 12 H 1.071276 0.000000 13 C 2.480649 2.728716 0.000000 14 H 3.338818 3.716592 1.083890 0.000000 15 H 1.074242 1.819510 3.467354 4.233044 0.000000 16 H 2.697798 2.556628 1.083572 1.754336 3.759868 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): 4.6062438 3.6098678 2.3111260 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8561687729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676433573 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.91D-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 -0.003137120 0.000521315 0.000013079 2 1 -0.000372738 0.000318715 0.000083385 3 6 -0.013517558 0.000704483 0.001383159 4 1 -0.000973475 -0.000222076 -0.000004320 5 6 0.001130014 -0.001468902 0.000692886 6 1 0.000083191 -0.000046845 0.000253016 7 1 -0.001889275 0.000468564 0.000330241 8 1 0.000162881 -0.000275341 0.000062566 9 6 0.003138234 0.000521453 -0.000014446 10 1 0.000373216 0.000318787 -0.000083717 11 6 0.013516973 0.000704074 -0.001382605 12 1 0.000973185 -0.000222242 0.000004531 13 6 -0.001130724 -0.001468653 -0.000692144 14 1 -0.000083244 -0.000046859 -0.000252886 15 1 0.001889442 0.000468706 -0.000330239 16 1 -0.000163001 -0.000275179 -0.000062507 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517558 RMS 0.002918894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.39750 # 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 -1.435280 -0.025733 -0.289279 2 1 0 -1.899966 0.044544 -1.257148 3 6 0 -1.361064 -1.191031 0.319526 4 1 0 -0.895837 -1.300353 1.278554 5 6 0 -0.754907 1.215177 0.223946 6 1 0 -1.233821 2.108551 -0.160295 7 1 0 -1.764267 -2.087272 -0.114107 8 1 0 -0.793912 1.253015 1.306227 9 6 0 1.435261 -0.025709 0.289296 10 1 0 1.899883 0.044569 1.257196 11 6 0 1.361110 -1.190999 -0.319532 12 1 0 0.895937 -1.300312 -1.278587 13 6 0 0.754881 1.215183 -0.223956 14 1 0 1.233782 2.108572 0.160268 15 1 0 1.764304 -2.087239 0.114110 16 1 0 0.793888 1.252996 -1.306238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316842 2.074359 0.000000 4 H 2.091352 3.040857 1.071504 0.000000 5 C 1.505379 2.207981 2.483223 2.731291 0.000000 6 H 2.147648 2.430424 3.336715 3.715528 1.084029 7 H 2.094960 2.422725 1.074177 1.820142 3.469762 8 H 2.142940 3.042146 2.696035 2.555552 1.083644 9 C 2.928268 3.676978 3.029575 2.835025 2.518115 10 H 3.676934 4.556400 3.611054 3.102470 3.079909 11 C 3.029612 3.611137 2.796180 2.767606 3.250011 12 H 2.835110 3.102607 2.767663 3.122407 3.363120 13 C 2.518123 3.079950 3.249994 3.363083 1.574826 14 H 3.446918 4.011191 4.200711 4.172123 2.181076 15 H 3.827514 4.455528 3.257807 3.008566 4.155049 16 H 2.763791 2.952900 3.641455 4.006982 2.177535 6 7 8 9 10 6 H 0.000000 7 H 4.229472 0.000000 8 H 1.753896 3.757187 0.000000 9 C 3.446912 3.827500 2.763783 0.000000 10 H 4.011160 4.455470 2.952842 1.075938 0.000000 11 C 4.200720 3.257834 3.641485 1.316841 2.074362 12 H 4.172145 3.008654 4.007035 2.091350 3.040857 13 C 2.181076 4.155042 2.177533 1.505376 2.207981 14 H 2.488337 5.164173 2.481278 2.147650 2.430443 15 H 5.164175 3.535943 4.372975 2.094961 2.422732 16 H 2.481282 4.372953 3.057136 2.142936 3.042156 11 12 13 14 15 11 C 0.000000 12 H 1.071505 0.000000 13 C 2.483215 2.731274 0.000000 14 H 3.336703 3.715499 1.084029 0.000000 15 H 1.074177 1.820143 3.469756 4.229469 0.000000 16 H 2.696004 2.555496 1.083644 1.753897 3.757161 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): 4.6202978 3.5404246 2.2867509 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3067921851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678385388 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.91D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003075288 0.000532354 0.000098354 2 1 -0.000315099 0.000292757 0.000064437 3 6 -0.011863752 0.000726726 0.001013004 4 1 -0.000913351 -0.000189389 0.000007104 5 6 0.000868080 -0.001470371 0.000833102 6 1 0.000076482 -0.000042867 0.000267960 7 1 -0.001601174 0.000426415 0.000243015 8 1 0.000162854 -0.000275761 0.000072069 9 6 0.003076119 0.000532505 -0.000099429 10 1 0.000315465 0.000292823 -0.000064697 11 6 0.011863284 0.000726416 -0.001012570 12 1 0.000913117 -0.000189528 -0.000006930 13 6 -0.000868583 -0.001470128 -0.000832531 14 1 -0.000076524 -0.000042874 -0.000267843 15 1 0.001601301 0.000426545 -0.000243020 16 1 -0.000162931 -0.000275621 -0.000072025 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863752 RMS 0.002579652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.71175 # 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 -1.442793 -0.024107 -0.289054 2 1 0 -1.908804 0.052900 -1.255828 3 6 0 -1.389172 -1.189217 0.321895 4 1 0 -0.921732 -1.305424 1.279296 5 6 0 -0.752866 1.211486 0.226204 6 1 0 -1.231696 2.107607 -0.152078 7 1 0 -1.810191 -2.078308 -0.109358 8 1 0 -0.789000 1.244679 1.308804 9 6 0 1.442776 -0.024083 0.289068 10 1 0 1.908731 0.052927 1.255870 11 6 0 1.389217 -1.189185 -0.321900 12 1 0 0.921825 -1.305387 -1.279326 13 6 0 0.752838 1.211493 -0.226213 14 1 0 1.231655 2.107628 0.152053 15 1 0 1.810233 -2.078273 0.109362 16 1 0 0.788974 1.244664 -1.308814 --------------------------------------------------------------------- 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 H 2.091171 3.040759 1.071737 0.000000 5 C 1.506048 2.207926 2.485441 2.733561 0.000000 6 H 2.146516 2.428696 3.334441 3.713986 1.084163 7 H 2.094520 2.422017 1.074114 1.820734 3.471784 8 H 2.142525 3.041651 2.694076 2.553726 1.083712 9 C 2.942913 3.691303 3.062441 2.865883 2.520203 10 H 3.691265 4.569705 3.645736 3.139615 3.080027 11 C 3.062476 3.645811 2.852002 2.813863 3.263764 12 H 2.865961 3.139738 2.813914 3.153609 3.377256 13 C 2.520209 3.080062 3.263746 3.377220 1.572204 14 H 3.448412 4.008306 4.215064 4.190069 2.178736 15 H 3.867882 4.498542 3.327429 3.070778 4.172007 16 H 2.762331 2.949765 3.650658 4.015940 2.175925 6 7 8 9 10 6 H 0.000000 7 H 4.225916 0.000000 8 H 1.753511 3.754499 0.000000 9 C 3.448407 3.867865 2.762326 0.000000 10 H 4.008280 4.498487 2.949716 1.075988 0.000000 11 C 4.215075 3.327450 3.650687 1.316667 2.074149 12 H 4.190092 3.070854 4.015990 2.091169 3.040759 13 C 2.178736 4.171998 2.175924 1.506047 2.207925 14 H 2.482055 5.181045 2.483103 2.146517 2.428712 15 H 5.181050 3.627025 4.385965 2.094521 2.422023 16 H 2.483106 4.385943 3.056456 2.142522 3.041660 11 12 13 14 15 11 C 0.000000 12 H 1.071738 0.000000 13 C 2.485435 2.733548 0.000000 14 H 3.334431 3.713961 1.084163 0.000000 15 H 1.074114 1.820735 3.471780 4.225913 0.000000 16 H 2.694050 2.553679 1.083711 1.753512 3.754477 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): 4.6362082 3.4716245 2.2624949 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7627932629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680104946 A.U. after 10 cycles Convg = 0.6672D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 24 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 315 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 -0.002885005 0.000530514 0.000157831 2 1 -0.000256544 0.000268033 0.000048405 3 6 -0.010396816 0.000732225 0.000718809 4 1 -0.000849327 -0.000160970 0.000013700 5 6 0.000713873 -0.001438750 0.000945098 6 1 0.000071762 -0.000040890 0.000281215 7 1 -0.001356138 0.000384710 0.000170675 8 1 0.000166458 -0.000275044 0.000077912 9 6 0.002885639 0.000530672 -0.000158665 10 1 0.000256824 0.000268092 -0.000048605 11 6 0.010396429 0.000732015 -0.000718474 12 1 0.000849138 -0.000161081 -0.000013560 13 6 -0.000714220 -0.001438532 -0.000944662 14 1 -0.000071794 -0.000040892 -0.000281116 15 1 0.001356229 0.000384824 -0.000170684 16 1 -0.000166507 -0.000274928 -0.000077880 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396816 RMS 0.002276193 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.02600 # 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 -1.450658 -0.022287 -0.288663 2 1 0 -1.916831 0.061603 -1.254845 3 6 0 -1.417133 -1.187200 0.323825 4 1 0 -0.949029 -1.310357 1.280291 5 6 0 -0.750899 1.207419 0.229054 6 1 0 -1.229499 2.106681 -0.142375 7 1 0 -1.854478 -2.069027 -0.105940 8 1 0 -0.783260 1.235281 1.311988 9 6 0 1.450643 -0.022262 0.288676 10 1 0 1.916766 0.061631 1.254882 11 6 0 1.417177 -1.187168 -0.323828 12 1 0 0.949116 -1.310323 -1.280317 13 6 0 0.750870 1.207426 -0.229062 14 1 0 1.229458 2.106702 0.142353 15 1 0 1.854523 -2.068990 0.105944 16 1 0 0.783233 1.235269 -1.311996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316544 2.073983 0.000000 4 H 2.091023 3.040697 1.071969 0.000000 5 C 1.506609 2.207770 2.487378 2.735608 0.000000 6 H 2.145417 2.427418 3.331997 3.711980 1.084293 7 H 2.094184 2.421458 1.074052 1.821279 3.473501 8 H 2.142190 3.041568 2.691965 2.551227 1.083775 9 C 2.958186 3.705316 3.095554 2.898433 2.522390 10 H 3.705282 4.582052 3.679855 3.177386 3.079219 11 C 3.095587 3.679923 2.907365 2.861347 3.277236 12 H 2.898504 3.177496 2.861392 3.187424 3.392238 13 C 2.522394 3.079249 3.277218 3.392203 1.570090 14 H 3.449838 4.004213 4.229322 4.209156 2.176703 15 H 3.907548 4.540297 3.395404 3.132814 4.187868 16 H 2.760240 2.944674 3.658671 4.025034 2.174666 6 7 8 9 10 6 H 0.000000 7 H 4.222377 0.000000 8 H 1.753180 3.751863 0.000000 9 C 3.449835 3.907530 2.760236 0.000000 10 H 4.004190 4.540245 2.944632 1.076041 0.000000 11 C 4.229333 3.395421 3.658699 1.316543 2.073985 12 H 4.209180 3.132880 4.025080 2.091021 3.040697 13 C 2.176704 4.187857 2.174665 1.506607 2.207770 14 H 2.475386 5.197020 2.485649 2.145418 2.427432 15 H 5.197027 3.715049 4.396664 2.094185 2.421463 16 H 2.485652 4.396643 3.056009 2.142188 3.041576 11 12 13 14 15 11 C 0.000000 12 H 1.071970 0.000000 13 C 2.487373 2.735599 0.000000 14 H 3.331987 3.711959 1.084293 0.000000 15 H 1.074052 1.821279 3.473497 4.222373 0.000000 16 H 2.691943 2.551188 1.083775 1.753180 3.751846 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): 4.6538295 3.4041220 2.2386000 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2310637473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681618862 A.U. after 10 cycles Convg = 0.6462D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.89D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002617965 0.000515299 0.000200501 2 1 -0.000198908 0.000243744 0.000034987 3 6 -0.009099658 0.000725196 0.000487632 4 1 -0.000785865 -0.000136339 0.000017273 5 6 0.000617813 -0.001380245 0.001033216 6 1 0.000067273 -0.000040729 0.000291942 7 1 -0.001148353 0.000345452 0.000111476 8 1 0.000170492 -0.000272573 0.000080165 9 6 0.002618459 0.000515461 -0.000201137 10 1 0.000199124 0.000243794 -0.000035138 11 6 0.009099325 0.000725078 -0.000487376 12 1 0.000785712 -0.000136422 -0.000017164 13 6 -0.000618041 -0.001380056 -0.001032886 14 1 -0.000067296 -0.000040726 -0.000291862 15 1 0.001148412 0.000345548 -0.000111486 16 1 -0.000170523 -0.000272481 -0.000080143 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099658 RMS 0.002004863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.34026 # 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 -1.458653 -0.020285 -0.288114 2 1 0 -1.923761 0.070611 -1.254237 3 6 0 -1.444934 -1.184989 0.325342 4 1 0 -0.977682 -1.315160 1.281552 5 6 0 -0.748918 1.203011 0.232535 6 1 0 -1.227261 2.105756 -0.131064 7 1 0 -1.897193 -2.059465 -0.103862 8 1 0 -0.776579 1.224764 1.315799 9 6 0 1.458639 -0.020260 0.288124 10 1 0 1.923704 0.070640 1.254269 11 6 0 1.444976 -1.184957 -0.325344 12 1 0 0.977763 -1.315128 -1.281574 13 6 0 0.748889 1.203019 -0.232542 14 1 0 1.227219 2.105776 0.131045 15 1 0 1.897240 -2.059426 0.103867 16 1 0 0.776551 1.224755 -1.315806 --------------------------------------------------------------------- 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 H 2.090905 3.040667 1.072197 0.000000 5 C 1.507068 2.207505 2.489096 2.737509 0.000000 6 H 2.144355 2.426612 3.329368 3.709506 1.084419 7 H 2.093924 2.421011 1.073993 1.821775 3.474974 8 H 2.141940 3.041905 2.689724 2.548103 1.083836 9 C 2.973659 3.718571 3.128693 2.932461 2.524439 10 H 3.718541 4.592994 3.713116 3.215467 3.077192 11 C 3.128724 3.713177 2.962258 2.910042 3.290410 12 H 2.932526 3.215566 2.910082 3.223877 3.408076 13 C 2.524441 3.077218 3.290392 3.408042 1.568350 14 H 3.451049 3.998697 4.243499 4.229427 2.174949 15 H 3.946361 4.580563 3.461765 3.194691 4.202643 16 H 2.757248 2.937265 3.665410 4.034200 2.173681 6 7 8 9 10 6 H 0.000000 7 H 4.218840 0.000000 8 H 1.752904 3.749316 0.000000 9 C 3.451047 3.946342 2.757245 0.000000 10 H 3.998678 4.580515 2.937229 1.076096 0.000000 11 C 4.243512 3.461779 3.665435 1.316454 2.073857 12 H 4.229451 3.194748 4.034243 2.090904 3.040667 13 C 2.174949 4.202631 2.173680 1.507067 2.207505 14 H 2.468436 5.212136 2.488982 2.144355 2.426623 15 H 5.212144 3.800115 4.404996 2.093925 2.421014 16 H 2.488984 4.404976 3.055742 2.141938 3.041911 11 12 13 14 15 11 C 0.000000 12 H 1.072198 0.000000 13 C 2.489092 2.737502 0.000000 14 H 3.329359 3.709488 1.084419 0.000000 15 H 1.073993 1.821775 3.474972 4.218836 0.000000 16 H 2.689706 2.548071 1.083835 1.752905 3.749302 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): 4.6730061 3.3383820 2.2152470 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7163668958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682951040 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-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 -0.002314390 0.000487829 0.000231725 2 1 -0.000144425 0.000219555 0.000024356 3 6 -0.007955278 0.000709962 0.000309177 4 1 -0.000724985 -0.000114628 0.000018564 5 6 0.000554639 -0.001302399 0.001095784 6 1 0.000063099 -0.000042259 0.000298869 7 1 -0.000972306 0.000309397 0.000063943 8 1 0.000173068 -0.000267668 0.000078525 9 6 0.002314780 0.000487993 -0.000232202 10 1 0.000144590 0.000219597 -0.000024466 11 6 0.007954984 0.000709921 -0.000308982 12 1 0.000724860 -0.000114686 -0.000018481 13 6 -0.000554776 -0.001302239 -0.001095539 14 1 -0.000063116 -0.000042253 -0.000298807 15 1 0.000972341 0.000309475 -0.000063954 16 1 -0.000173086 -0.000267598 -0.000078512 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955278 RMS 0.001762973 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.65452 # 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 -1.466594 -0.018125 -0.287406 2 1 0 -1.929353 0.079856 -1.254030 3 6 0 -1.472556 -1.182591 0.326480 4 1 0 -1.007659 -1.319822 1.283099 5 6 0 -0.746861 1.198300 0.236662 6 1 0 -1.225010 2.104806 -0.118090 7 1 0 -1.938398 -2.049647 -0.103111 8 1 0 -0.768897 1.213113 1.320230 9 6 0 1.466581 -0.018099 0.287415 10 1 0 1.929302 0.079887 1.254057 11 6 0 1.472598 -1.182558 -0.326482 12 1 0 1.007736 -1.319792 -1.283118 13 6 0 0.746832 1.198309 -0.236668 14 1 0 1.224967 2.104826 0.118073 15 1 0 1.938447 -2.049607 0.103116 16 1 0 0.768868 1.213108 -1.320236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316386 2.073752 0.000000 4 H 2.090818 3.040664 1.072419 0.000000 5 C 1.507433 2.207118 2.490651 2.739340 0.000000 6 H 2.143331 2.426290 3.326545 3.706568 1.084540 7 H 2.093715 2.420636 1.073938 1.822222 3.476257 8 H 2.141780 3.042655 2.687391 2.544435 1.083893 9 C 2.988969 3.730686 3.161660 2.967783 2.526169 10 H 3.730660 4.602143 3.745249 3.253578 3.073726 11 C 3.161689 3.745304 3.016669 2.959944 3.303274 12 H 2.967842 3.253667 2.959979 3.263018 3.424782 13 C 2.526171 3.073748 3.303256 3.424750 1.566895 14 H 3.451932 3.991604 4.257602 4.250896 2.173467 15 H 3.984185 4.619127 3.526550 3.256453 4.216351 16 H 2.753173 2.927293 3.670835 4.043406 2.172921 6 7 8 9 10 6 H 0.000000 7 H 4.215285 0.000000 8 H 1.752689 3.746896 0.000000 9 C 3.451931 3.984166 2.753172 0.000000 10 H 3.991588 4.619082 2.927262 1.076155 0.000000 11 C 4.257614 3.526560 3.670859 1.316385 2.073752 12 H 4.250920 3.256502 4.043446 2.090817 3.040665 13 C 2.173467 4.216338 2.172921 1.507432 2.207117 14 H 2.461333 5.226418 2.493156 2.143331 2.426300 15 H 5.226427 3.882326 4.410943 2.093716 2.420638 16 H 2.493157 4.410924 3.055615 2.141778 3.042660 11 12 13 14 15 11 C 0.000000 12 H 1.072419 0.000000 13 C 2.490649 2.739336 0.000000 14 H 3.326537 3.706553 1.084541 0.000000 15 H 1.073938 1.822223 3.476256 4.215281 0.000000 16 H 2.687377 2.544409 1.083893 1.752690 3.746885 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): 4.6935985 3.2747231 2.1925686 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2220627849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684122919 A.U. after 10 cycles Convg = 0.5586D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 24 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= 1.02D-14 1.81D-08. Inverted reduced A of dimension 315 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 -0.002004153 0.000449755 0.000254072 2 1 -0.000095244 0.000195405 0.000016835 3 6 -0.006947331 0.000690130 0.000175363 4 1 -0.000667213 -0.000095007 0.000017765 5 6 0.000509599 -0.001212257 0.001129537 6 1 0.000059688 -0.000045309 0.000300781 7 1 -0.000823282 0.000276867 0.000027063 8 1 0.000172921 -0.000259802 0.000072821 9 6 0.002004464 0.000449917 -0.000254424 10 1 0.000095371 0.000195441 -0.000016914 11 6 0.006947067 0.000690147 -0.000175217 12 1 0.000667111 -0.000095045 -0.000017705 13 6 -0.000509668 -0.001212121 -0.001129358 14 1 -0.000059698 -0.000045301 -0.000300734 15 1 0.000823298 0.000276929 -0.000027073 16 1 -0.000172930 -0.000259749 -0.000072813 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947331 RMS 0.001548058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.96877 # 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 -1.474336 -0.015836 -0.286541 2 1 0 -1.933445 0.089247 -1.254229 3 6 0 -1.499985 -1.180003 0.327283 4 1 0 -1.038914 -1.324312 1.284949 5 6 0 -0.744689 1.193322 0.241417 6 1 0 -1.222756 2.103800 -0.103490 7 1 0 -1.978169 -2.039592 -0.103624 8 1 0 -0.760222 1.200366 1.325231 9 6 0 1.474324 -0.015809 0.286549 10 1 0 1.933400 0.089279 1.254252 11 6 0 1.500026 -1.179971 -0.327284 12 1 0 1.038987 -1.324283 -1.284965 13 6 0 0.744659 1.193331 -0.241422 14 1 0 1.222712 2.103821 0.103475 15 1 0 1.978220 -2.039550 0.103629 16 1 0 0.760192 1.200363 -1.325236 --------------------------------------------------------------------- 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 H 2.090761 3.040684 1.072630 0.000000 5 C 1.507709 2.206599 2.492091 2.741169 0.000000 6 H 2.142349 2.426459 3.323520 3.703176 1.084657 7 H 2.093536 2.420299 1.073887 1.822624 3.477392 8 H 2.141709 3.043789 2.685016 2.540333 1.083948 9 C 3.003835 3.741380 3.194296 3.004222 2.527460 10 H 3.741357 4.609227 3.776041 3.291479 3.068698 11 C 3.194322 3.776091 3.070591 3.011038 3.315823 12 H 3.004276 3.291560 3.011070 3.304865 3.442336 13 C 2.527461 3.068717 3.315806 3.442306 1.565660 14 H 3.452408 3.982863 4.271612 4.273514 2.172257 15 H 4.020919 4.655822 3.589812 3.318159 4.229028 16 H 2.747934 2.914671 3.674965 4.052633 2.172354 6 7 8 9 10 6 H 0.000000 7 H 4.211692 0.000000 8 H 1.752534 3.744643 0.000000 9 C 3.452407 4.020900 2.747934 0.000000 10 H 3.982848 4.655780 2.914644 1.076217 0.000000 11 C 4.271624 3.589821 3.674987 1.316329 2.073660 12 H 4.273537 3.318202 4.052670 2.090760 3.040684 13 C 2.172257 4.229015 2.172353 1.507708 2.206598 14 H 2.454210 5.239885 2.498188 2.142348 2.426467 15 H 5.239894 3.961813 4.414570 2.093537 2.420300 16 H 2.498189 4.414552 3.055591 2.141708 3.043794 11 12 13 14 15 11 C 0.000000 12 H 1.072630 0.000000 13 C 2.492089 2.741166 0.000000 14 H 3.323514 3.703163 1.084657 0.000000 15 H 1.073887 1.822624 3.477391 4.211688 0.000000 16 H 2.685005 2.540312 1.083948 1.752535 3.744634 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): 4.7155009 3.2133288 2.1706503 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7502908433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685153478 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 23 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= 9.88D-15 1.71D-08. Inverted reduced A of dimension 314 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 -0.001708380 0.000402795 0.000268449 2 1 -0.000053095 0.000171372 0.000012600 3 6 -0.006060337 0.000668184 0.000079717 4 1 -0.000612284 -0.000076856 0.000014972 5 6 0.000473113 -0.001115481 0.001131670 6 1 0.000057311 -0.000049549 0.000296723 7 1 -0.000697262 0.000247951 0.000000065 8 1 0.000169209 -0.000248632 0.000063272 9 6 0.001708630 0.000402953 -0.000268705 10 1 0.000053193 0.000171402 -0.000012655 11 6 0.006060098 0.000668239 -0.000079607 12 1 0.000612200 -0.000076879 -0.000014930 13 6 -0.000473133 -0.001115365 -0.001131541 14 1 -0.000057317 -0.000049539 -0.000296688 15 1 0.000697265 0.000247999 -0.000000074 16 1 -0.000169211 -0.000248593 -0.000063269 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060337 RMS 0.001357545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 6.28303 # 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 -1.481783 -0.013455 -0.285524 2 1 0 -1.935981 0.098674 -1.254811 3 6 0 -1.527214 -1.177220 0.327810 4 1 0 -1.071371 -1.328574 1.287113 5 6 0 -0.742382 1.188107 0.246740 6 1 0 -1.220490 2.102697 -0.087411 7 1 0 -2.016611 -2.029311 -0.105278 8 1 0 -0.750633 1.186618 1.330708 9 6 0 1.481773 -0.013428 0.285531 10 1 0 1.935940 0.098707 1.254831 11 6 0 1.527253 -1.177187 -0.327811 12 1 0 1.071439 -1.328545 -1.287127 13 6 0 0.742353 1.188116 -0.246745 14 1 0 1.220446 2.102718 0.087398 15 1 0 2.016663 -2.029267 0.105283 16 1 0 0.750604 1.186616 -1.330712 --------------------------------------------------------------------- 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 H 2.090732 3.040718 1.072830 0.000000 5 C 1.507903 2.205946 2.493452 2.743044 0.000000 6 H 2.141407 2.427109 3.320293 3.699348 1.084768 7 H 2.093371 2.419969 1.073840 1.822982 3.478412 8 H 2.141720 3.045255 2.682650 2.535934 1.084000 9 C 3.018074 3.750501 3.226484 3.041597 2.528252 10 H 3.750481 4.614117 3.805364 3.328978 3.062099 11 C 3.226509 3.805409 3.124037 3.063290 3.328058 12 H 3.041646 3.329050 3.063318 3.349380 3.460670 13 C 2.528252 3.062116 3.328042 3.460642 1.564598 14 H 3.452434 3.972499 4.285490 4.297150 2.171313 15 H 4.056519 4.690563 3.651652 3.379888 4.240735 16 H 2.741558 2.899503 3.677889 4.061869 2.171950 6 7 8 9 10 6 H 0.000000 7 H 4.208042 0.000000 8 H 1.752435 3.742586 0.000000 9 C 3.452434 4.056501 2.741558 0.000000 10 H 3.972486 4.690524 2.899480 1.076283 0.000000 11 C 4.285502 3.651659 3.677910 1.316279 2.073568 12 H 4.297172 3.379925 4.061902 2.090732 3.040718 13 C 2.171313 4.240723 2.171950 1.507902 2.205946 14 H 2.447188 5.252554 2.504039 2.141407 2.427116 15 H 5.252563 4.038766 4.416051 2.093371 2.419970 16 H 2.504040 4.416034 3.055629 2.141719 3.045260 11 12 13 14 15 11 C 0.000000 12 H 1.072830 0.000000 13 C 2.493451 2.743042 0.000000 14 H 3.320287 3.699337 1.084768 0.000000 15 H 1.073840 1.822982 3.478411 4.208038 0.000000 16 H 2.682641 2.535917 1.084000 1.752436 3.742579 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): 4.7386511 3.1542451 2.1495237 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3018776464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686059146 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 22 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= 9.64D-15 1.63D-08. Inverted reduced A of dimension 313 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 -0.001440635 0.000348637 0.000275052 2 1 -0.000019084 0.000147596 0.000011465 3 6 -0.005279622 0.000645508 0.000016764 4 1 -0.000559602 -0.000059792 0.000010469 5 6 0.000438736 -0.001016222 0.001100965 6 1 0.000055914 -0.000054429 0.000286118 7 1 -0.000590748 0.000222516 -0.000017847 8 1 0.000161487 -0.000234022 0.000050611 9 6 0.001440836 0.000348787 -0.000275239 10 1 0.000019161 0.000147621 -0.000011501 11 6 0.005279408 0.000645583 -0.000016681 12 1 0.000559533 -0.000059804 -0.000010441 13 6 -0.000438724 -0.001016123 -0.001100873 14 1 -0.000055918 -0.000054419 -0.000286092 15 1 0.000590744 0.000222553 0.000017840 16 1 -0.000161484 -0.000233992 -0.000050611 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279622 RMS 0.001188656 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 6.59730 # 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 -1.488892 -0.011030 -0.284368 2 1 0 -1.937011 0.108010 -1.255735 3 6 0 -1.554252 -1.174227 0.328135 4 1 0 -1.104925 -1.332527 1.289597 5 6 0 -0.739945 1.182684 0.252530 6 1 0 -1.218190 2.101450 -0.070109 7 1 0 -2.053871 -2.018806 -0.107880 8 1 0 -0.740288 1.172018 1.336524 9 6 0 1.488883 -0.011003 0.284374 10 1 0 1.936975 0.108044 1.255752 11 6 0 1.554290 -1.174193 -0.328136 12 1 0 1.104989 -1.332499 -1.289610 13 6 0 0.739915 1.182694 -0.252534 14 1 0 1.218145 2.101471 0.070097 15 1 0 2.053922 -2.018761 0.107885 16 1 0 0.740259 1.172019 -1.336528 --------------------------------------------------------------------- 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 H 2.090730 3.040761 1.073016 0.000000 5 C 1.508024 2.205165 2.494763 2.744997 0.000000 6 H 2.140505 2.428213 3.316865 3.695109 1.084871 7 H 2.093206 2.419622 1.073798 1.823299 3.479344 8 H 2.141799 3.046976 2.680345 2.531385 1.084047 9 C 3.031603 3.758038 3.258171 3.079730 2.528552 10 H 3.758020 4.616853 3.833192 3.365939 3.054047 11 C 3.258193 3.833232 3.177063 3.116658 3.339993 12 H 3.079775 3.366003 3.116683 3.396473 3.479672 13 C 2.528552 3.054061 3.339978 3.479647 1.563673 14 H 3.452008 3.960647 4.299182 4.321594 2.170614 15 H 4.091012 4.723363 3.712233 3.441754 4.251572 16 H 2.734184 2.882086 3.679776 4.071116 2.171686 6 7 8 9 10 6 H 0.000000 7 H 4.204319 0.000000 8 H 1.752384 3.740743 0.000000 9 C 3.452008 4.090995 2.734184 0.000000 10 H 3.960636 4.723328 2.882066 1.076352 0.000000 11 C 4.299193 3.712238 3.679795 1.316229 2.073470 12 H 4.321614 3.441787 4.071146 2.090730 3.040762 13 C 2.170614 4.251561 2.171686 1.508023 2.205165 14 H 2.440365 5.264451 2.510613 2.140504 2.428218 15 H 5.264460 4.113455 4.415681 2.093206 2.419623 16 H 2.510614 4.415665 3.055687 2.141798 3.046980 11 12 13 14 15 11 C 0.000000 12 H 1.073016 0.000000 13 C 2.494762 2.744996 0.000000 14 H 3.316859 3.695099 1.084871 0.000000 15 H 1.073798 1.823300 3.479344 4.204315 0.000000 16 H 2.680337 2.531371 1.084047 1.752384 3.740738 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): 4.7630358 3.0973813 2.1291616 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8762137864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686853785 A.U. after 9 cycles Convg = 0.6169D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 23 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= 9.40D-15 1.55D-08. Inverted reduced A of dimension 314 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 -0.001207876 0.000288887 0.000273972 2 1 0.000006483 0.000124228 0.000012805 3 6 -0.004591272 0.000622717 -0.000018432 4 1 -0.000508638 -0.000043602 0.000004853 5 6 0.000402257 -0.000917336 0.001038530 6 1 0.000055138 -0.000059193 0.000268875 7 1 -0.000500569 0.000200181 -0.000027709 8 1 0.000149742 -0.000216074 0.000036044 9 6 0.001208039 0.000289027 -0.000274109 10 1 -0.000006423 0.000124249 -0.000012828 11 6 0.004591082 0.000622800 0.000018494 12 1 0.000508579 -0.000043608 -0.000004835 13 6 -0.000402227 -0.000917251 -0.001038464 14 1 -0.000055140 -0.000059182 -0.000268855 15 1 0.000500560 0.000200209 0.000027703 16 1 -0.000149738 -0.000216052 -0.000036045 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591272 RMS 0.001038497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.91157 # 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 -1.495667 -0.008614 -0.283094 2 1 0 -1.936678 0.117108 -1.256946 3 6 0 -1.581134 -1.171003 0.328356 4 1 0 -1.139463 -1.336068 1.292415 5 6 0 -0.737399 1.177077 0.258644 6 1 0 -1.215819 2.100009 -0.051941 7 1 0 -2.090134 -2.008077 -0.111176 8 1 0 -0.729414 1.156769 1.342512 9 6 0 1.495658 -0.008586 0.283098 10 1 0 1.936646 0.117143 1.256961 11 6 0 1.581171 -1.170968 -0.328356 12 1 0 1.139524 -1.336040 -1.292426 13 6 0 0.737370 1.177087 -0.258648 14 1 0 1.215774 2.100031 0.051930 15 1 0 2.090185 -2.008031 0.111181 16 1 0 0.729386 1.156771 -1.342516 --------------------------------------------------------------------- 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 H 2.090752 3.040808 1.073187 0.000000 5 C 1.508083 2.204273 2.496042 2.747041 0.000000 6 H 2.139636 2.429727 3.313246 3.690495 1.084967 7 H 2.093035 2.419245 1.073761 1.823579 3.480210 8 H 2.141928 3.048863 2.678145 2.526833 1.084088 9 C 3.044437 3.764103 3.289363 3.118460 2.528426 10 H 3.764087 4.617615 3.859585 3.402282 3.044768 11 C 3.289384 3.859622 3.229774 3.171120 3.351664 12 H 3.118499 3.402340 3.171143 3.446038 3.499201 13 C 2.528426 3.044781 3.351650 3.499178 1.562861 14 H 3.451165 3.947543 4.312628 4.346575 2.170129 15 H 4.124494 4.754326 3.771785 3.503923 4.261677 16 H 2.726052 2.862887 3.680876 4.080405 2.171540 6 7 8 9 10 6 H 0.000000 7 H 4.200513 0.000000 8 H 1.752367 3.739120 0.000000 9 C 3.451164 4.124478 2.726052 0.000000 10 H 3.947533 4.754294 2.862869 1.076423 0.000000 11 C 4.312639 3.771790 3.680892 1.316177 2.073360 12 H 4.346594 3.503951 4.080432 2.090751 3.040808 13 C 2.170129 4.261666 2.171539 1.508082 2.204272 14 H 2.433811 5.275621 2.517757 2.139635 2.429732 15 H 5.275630 4.186229 4.413873 2.093035 2.419246 16 H 2.517758 4.413859 3.055728 2.141928 3.048866 11 12 13 14 15 11 C 0.000000 12 H 1.073187 0.000000 13 C 2.496042 2.747041 0.000000 14 H 3.313241 3.690486 1.084967 0.000000 15 H 1.073761 1.823579 3.480210 4.200509 0.000000 16 H 2.678139 2.526822 1.084088 1.752368 3.739115 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): 4.7886879 3.0425257 2.1094814 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4712885661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687548851 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 23 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= 9.23D-15 1.50D-08. Inverted reduced A of dimension 314 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 -0.001011325 0.000225139 0.000265450 2 1 0.000024020 0.000101411 0.000015712 3 6 -0.003982218 0.000599976 -0.000030583 4 1 -0.000458982 -0.000028204 -0.000001099 5 6 0.000361530 -0.000820629 0.000947947 6 1 0.000054390 -0.000063025 0.000245493 7 1 -0.000423973 0.000180380 -0.000030801 8 1 0.000134394 -0.000195219 0.000021082 9 6 0.001011458 0.000225267 -0.000265551 10 1 -0.000023972 0.000101429 -0.000015726 11 6 0.003982053 0.000600055 0.000030630 12 1 0.000458932 -0.000028207 0.000001109 13 6 -0.000361491 -0.000820557 -0.000947898 14 1 -0.000054391 -0.000063015 -0.000245478 15 1 0.000423963 0.000180401 0.000030797 16 1 -0.000134389 -0.000195202 -0.000021084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982218 RMS 0.000904265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 7.22585 # 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 -1.502145 -0.006270 -0.281733 2 1 0 -1.935180 0.125800 -1.258398 3 6 0 -1.607916 -1.167519 0.328587 4 1 0 -1.174881 -1.339062 1.295602 5 6 0 -0.734789 1.171305 0.264914 6 1 0 -1.213346 2.098328 -0.033341 7 1 0 -2.125616 -1.997118 -0.114857 8 1 0 -0.718294 1.141110 1.348491 9 6 0 1.502137 -0.006241 0.281737 10 1 0 1.935151 0.125836 1.258411 11 6 0 1.607952 -1.167484 -0.328587 12 1 0 1.174939 -1.339033 -1.295610 13 6 0 0.734760 1.171317 -0.264918 14 1 0 1.213301 2.098350 0.033331 15 1 0 2.125667 -1.997071 0.114862 16 1 0 0.718266 1.141113 -1.348494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.316122 2.073234 0.000000 4 H 2.090794 3.040853 1.073342 0.000000 5 C 1.508093 2.203293 2.497300 2.749171 0.000000 6 H 2.138793 2.431599 3.309446 3.685542 1.085055 7 H 2.092854 2.418829 1.073727 1.823823 3.481025 8 H 2.142086 3.050826 2.676079 2.522404 1.084123 9 C 3.056667 3.768899 3.320119 3.157651 2.527991 10 H 3.768885 4.616686 3.884670 3.437966 3.034570 11 C 3.320138 3.884703 3.282329 3.226699 3.363125 12 H 3.157686 3.438017 3.226719 3.498004 3.519104 13 C 2.527990 3.034582 3.363113 3.519083 1.562144 14 H 3.449976 3.933503 4.325776 4.371789 2.169814 15 H 4.157114 4.783608 3.830597 3.566615 4.271221 16 H 2.717480 2.842491 3.681509 4.089807 2.171490 6 7 8 9 10 6 H 0.000000 7 H 4.196613 0.000000 8 H 1.752371 3.737702 0.000000 9 C 3.449976 4.157099 2.717480 0.000000 10 H 3.933495 4.783579 2.842475 1.076493 0.000000 11 C 4.325785 3.830601 3.681523 1.316121 2.073234 12 H 4.371805 3.566640 4.089831 2.090793 3.040853 13 C 2.169814 4.271211 2.171490 1.508092 2.203293 14 H 2.427563 5.286131 2.525275 2.138793 2.431604 15 H 5.286139 4.257485 4.411138 2.092854 2.418829 16 H 2.525275 4.411125 3.055722 2.142085 3.050828 11 12 13 14 15 11 C 0.000000 12 H 1.073342 0.000000 13 C 2.497300 2.749171 0.000000 14 H 3.309442 3.685534 1.085055 0.000000 15 H 1.073727 1.823823 3.481025 4.196609 0.000000 16 H 2.676074 2.522394 1.084123 1.752371 3.737698 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): 4.8156806 2.9893800 2.0903585 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0839721040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688153791 A.U. after 9 cycles Convg = 0.5080D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 23 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= 9.10D-15 1.51D-08. Inverted reduced A of dimension 314 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 -0.000847908 0.000158882 0.000250104 2 1 0.000034695 0.000079264 0.000019167 3 6 -0.003440575 0.000577341 -0.000024365 4 1 -0.000410620 -0.000013549 -0.000006574 5 6 0.000316067 -0.000727205 0.000835224 6 1 0.000053024 -0.000065161 0.000217062 7 1 -0.000358465 0.000162446 -0.000028654 8 1 0.000116278 -0.000172168 0.000007267 9 6 0.000848017 0.000158998 -0.000250179 10 1 -0.000034656 0.000079279 -0.000019175 11 6 0.003440434 0.000577412 0.000024400 12 1 0.000410578 -0.000013550 0.000006578 13 6 -0.000316028 -0.000727143 -0.000835187 14 1 -0.000053024 -0.000065152 -0.000217050 15 1 0.000358455 0.000162461 0.000028651 16 1 -0.000116272 -0.000172155 -0.000007270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440575 RMS 0.000783526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.54014 # 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 -1.508381 -0.004070 -0.280330 2 1 0 -1.932710 0.133885 -1.260075 3 6 0 -1.634672 -1.163739 0.328967 4 1 0 -1.211112 -1.341334 1.299235 5 6 0 -0.732171 1.165389 0.271152 6 1 0 -1.210750 2.096364 -0.014799 7 1 0 -2.160533 -1.985932 -0.118576 8 1 0 -0.707250 1.125305 1.354276 9 6 0 1.508374 -0.004041 0.280334 10 1 0 1.932684 0.133922 1.260086 11 6 0 1.634707 -1.163703 -0.328967 12 1 0 1.211167 -1.341305 -1.299242 13 6 0 0.732143 1.165401 -0.271156 14 1 0 1.210704 2.096387 0.014790 15 1 0 2.160583 -1.985884 0.118581 16 1 0 0.707222 1.125309 -1.354279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073092 0.000000 4 H 2.090854 3.040895 1.073482 0.000000 5 C 1.508068 2.202261 2.498538 2.751363 0.000000 6 H 2.137970 2.433776 3.305474 3.680279 1.085136 7 H 2.092664 2.418376 1.073697 1.824033 3.481800 8 H 2.142250 3.052785 2.674152 2.518176 1.084151 9 C 3.068412 3.772657 3.350523 3.197204 2.527389 10 H 3.772645 4.614378 3.908572 3.472948 3.023801 11 C 3.350539 3.908601 3.334924 3.283486 3.374452 12 H 3.197236 3.472993 3.283503 3.552396 3.539240 13 C 2.527388 3.023810 3.374441 3.539221 1.561510 14 H 3.448541 3.918896 4.338582 4.396921 2.169618 15 H 4.189034 4.811357 3.888977 3.630112 4.280400 16 H 2.708830 2.821532 3.682055 4.099448 2.171517 6 7 8 9 10 6 H 0.000000 7 H 4.192613 0.000000 8 H 1.752379 3.736458 0.000000 9 C 3.448541 4.189021 2.708830 0.000000 10 H 3.918889 4.811332 2.821518 1.076563 0.000000 11 C 4.338590 3.888980 3.682068 1.316064 2.073092 12 H 4.396936 3.630134 4.099469 2.090853 3.040895 13 C 2.169618 4.280391 2.171517 1.508068 2.202260 14 H 2.421635 5.296069 2.532937 2.137970 2.433780 15 H 5.296076 4.327619 4.408049 2.092664 2.418377 16 H 2.532938 4.408038 3.055650 2.142249 3.052787 11 12 13 14 15 11 C 0.000000 12 H 1.073482 0.000000 13 C 2.498538 2.751364 0.000000 14 H 3.305470 3.680272 1.085136 0.000000 15 H 1.073697 1.824033 3.481800 4.192609 0.000000 16 H 2.674148 2.518169 1.084151 1.752380 3.736455 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): 4.8441117 2.9376127 2.0716502 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7105387416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688676597 A.U. after 9 cycles Convg = 0.5292D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 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= 9.00D-15 1.53D-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 -0.000711666 0.000091448 0.000228989 2 1 0.000040219 0.000057859 0.000022349 3 6 -0.002956091 0.000555003 -0.000004466 4 1 -0.000363919 0.000000431 -0.000011010 5 6 0.000266881 -0.000637675 0.000708138 6 1 0.000050470 -0.000065041 0.000185167 7 1 -0.000301929 0.000145702 -0.000022926 8 1 0.000096536 -0.000147855 -0.000004081 9 6 0.000711755 0.000091552 -0.000229045 10 1 -0.000040187 0.000057873 -0.000022351 11 6 0.002955971 0.000555062 0.000004492 12 1 0.000363883 0.000000430 0.000011009 13 6 -0.000266844 -0.000637624 -0.000708108 14 1 -0.000050469 -0.000065033 -0.000185158 15 1 0.000301920 0.000145714 0.000022923 16 1 -0.000096531 -0.000147845 0.000004078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956091 RMS 0.000674413 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.85443 # 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 -1.514416 -0.002101 -0.278943 2 1 0 -1.929396 0.141108 -1.262008 3 6 0 -1.661481 -1.159617 0.329661 4 1 0 -1.248144 -1.342657 1.303458 5 6 0 -0.729617 1.159352 0.277162 6 1 0 -1.208034 2.094085 0.003167 7 1 0 -2.195060 -1.974537 -0.121963 8 1 0 -0.696625 1.109636 1.359692 9 6 0 1.514410 -0.002071 0.278946 10 1 0 1.929373 0.141146 1.262017 11 6 0 1.661515 -1.159580 -0.329660 12 1 0 1.248196 -1.342628 -1.303464 13 6 0 0.729589 1.159364 -0.277165 14 1 0 1.207988 2.094107 -0.003175 15 1 0 2.195109 -1.974488 0.121968 16 1 0 0.696598 1.109641 -1.359695 --------------------------------------------------------------------- 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 H 2.090929 3.040933 1.073607 0.000000 5 C 1.508023 2.201211 2.499748 2.753580 0.000000 6 H 2.137160 2.436216 3.301331 3.674719 1.085210 7 H 2.092468 2.417898 1.073669 1.824211 3.482539 8 H 2.142397 3.054682 2.672343 2.514175 1.084174 9 C 3.079777 3.775558 3.380646 3.237051 2.526769 10 H 3.775547 4.610943 3.931349 3.507136 3.012791 11 C 3.380660 3.931374 3.387773 3.341662 3.385733 12 H 3.237078 3.507175 3.341678 3.609398 3.559497 13 C 2.526769 3.012800 3.385724 3.559481 1.560949 14 H 3.446973 3.904106 4.351018 4.421677 2.169486 15 H 4.220381 4.837631 3.947207 3.694743 4.289412 16 H 2.700478 2.800615 3.682933 4.109523 2.171604 6 7 8 9 10 6 H 0.000000 7 H 4.188503 0.000000 8 H 1.752381 3.735335 0.000000 9 C 3.446973 4.220369 2.700478 0.000000 10 H 3.904099 4.837609 2.800603 1.076630 0.000000 11 C 4.351025 3.947209 3.682944 1.316005 2.072938 12 H 4.421690 3.694762 4.109541 2.090929 3.040933 13 C 2.169486 4.289405 2.171603 1.508023 2.201211 14 H 2.416030 5.305536 2.540501 2.137159 2.436220 15 H 5.305542 4.396941 4.405214 2.092468 2.417898 16 H 2.540501 4.405204 3.055510 2.142397 3.054683 11 12 13 14 15 11 C 0.000000 12 H 1.073607 0.000000 13 C 2.499748 2.753580 0.000000 14 H 3.301327 3.674713 1.085210 0.000000 15 H 1.073669 1.824211 3.482539 4.188500 0.000000 16 H 2.672340 2.514169 1.084174 1.752381 3.735333 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): 4.8740818 2.8869200 2.0532259 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3473495858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689124417 A.U. after 9 cycles Convg = 0.6692D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.24D-06. 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= 8.95D-15 1.54D-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 -0.000595567 0.000023919 0.000203658 2 1 0.000042576 0.000037199 0.000024904 3 6 -0.002520564 0.000533469 0.000024385 4 1 -0.000319576 0.000013835 -0.000014293 5 6 0.000216036 -0.000552375 0.000575326 6 1 0.000046358 -0.000062390 0.000151684 7 1 -0.000252699 0.000129530 -0.000015291 8 1 0.000076466 -0.000123296 -0.000012055 9 6 0.000595640 0.000024012 -0.000203700 10 1 -0.000042549 0.000037212 -0.000024903 11 6 0.002520464 0.000533515 -0.000024366 12 1 0.000319546 0.000013834 0.000014289 13 6 -0.000216003 -0.000552332 -0.000575302 14 1 -0.000046357 -0.000062384 -0.000151677 15 1 0.000252690 0.000129540 0.000015288 16 1 -0.000076462 -0.000123288 0.000012052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520564 RMS 0.000575731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.16871 # 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 -1.520253 -0.000468 -0.277644 2 1 0 -1.925229 0.147140 -1.264295 3 6 0 -1.688408 -1.155097 0.330858 4 1 0 -1.286043 -1.342732 1.308494 5 6 0 -0.727205 1.153225 0.282745 6 1 0 -1.205236 2.091465 0.020019 7 1 0 -2.229297 -1.962979 -0.124633 8 1 0 -0.686774 1.094405 1.364584 9 6 0 1.520248 -0.000437 0.277646 10 1 0 1.925208 0.147179 1.264303 11 6 0 1.688441 -1.155059 -0.330857 12 1 0 1.286092 -1.342702 -1.308498 13 6 0 0.727177 1.153238 -0.282748 14 1 0 1.205190 2.091488 -0.020026 15 1 0 2.229346 -1.962929 0.124638 16 1 0 0.686747 1.094412 -1.364587 --------------------------------------------------------------------- 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 H 2.091019 3.040973 1.073721 0.000000 5 C 1.507969 2.200182 2.500916 2.755769 0.000000 6 H 2.136357 2.438904 3.297005 3.668843 1.085280 7 H 2.092273 2.417414 1.073642 1.824360 3.483241 8 H 2.142510 3.056483 2.670603 2.510360 1.084191 9 C 3.090791 3.777654 3.410505 3.277143 2.526263 10 H 3.777645 4.606481 3.952906 3.540328 3.001813 11 C 3.410517 3.952927 3.441071 3.401506 3.397062 12 H 3.277167 3.540362 3.401519 3.669404 3.579814 13 C 2.526263 3.001820 3.397053 3.579800 1.560451 14 H 3.445386 3.889501 4.363066 4.445793 2.169368 15 H 4.251185 4.862305 4.005485 3.760867 4.298442 16 H 2.692779 2.780252 3.684588 4.120307 2.171732 6 7 8 9 10 6 H 0.000000 7 H 4.184273 0.000000 8 H 1.752366 3.734266 0.000000 9 C 3.445386 4.251175 2.692778 0.000000 10 H 3.889495 4.862286 2.780242 1.076696 0.000000 11 C 4.363072 4.005488 3.684597 1.315948 2.072780 12 H 4.445804 3.760883 4.120323 2.091019 3.040973 13 C 2.169368 4.298436 2.171732 1.507968 2.200182 14 H 2.410759 5.314636 2.547714 2.136357 2.438907 15 H 5.314641 4.465606 4.403239 2.092273 2.417414 16 H 2.547715 4.403231 3.055313 2.142510 3.056484 11 12 13 14 15 11 C 0.000000 12 H 1.073721 0.000000 13 C 2.500916 2.755769 0.000000 14 H 3.297002 3.668837 1.085280 0.000000 15 H 1.073642 1.824360 3.483241 4.184271 0.000000 16 H 2.670601 2.510355 1.084191 1.752367 3.734264 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): 4.9056632 2.8370869 2.0349976 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9915687995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689504097 A.U. after 9 cycles Convg = 0.7965D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-15 1.56D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493279 -0.000043040 0.000176216 2 1 0.000043669 0.000017222 0.000027128 3 6 -0.002128110 0.000513635 0.000057555 4 1 -0.000278519 0.000026856 -0.000017019 5 6 0.000166232 -0.000471593 0.000445123 6 1 0.000040571 -0.000057202 0.000118492 7 1 -0.000209612 0.000113480 -0.000007279 8 1 0.000057342 -0.000099448 -0.000016237 9 6 0.000493339 -0.000042957 -0.000176247 10 1 -0.000043647 0.000017233 -0.000027124 11 6 0.002128029 0.000513668 -0.000057542 12 1 0.000278492 0.000026854 0.000017012 13 6 -0.000166204 -0.000471558 -0.000445104 14 1 -0.000040570 -0.000057196 -0.000118486 15 1 0.000209605 0.000113488 0.000007277 16 1 -0.000057338 -0.000099442 0.000016234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128110 RMS 0.000486955 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.48296 # 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 -1.525828 0.000698 -0.276515 2 1 0 -1.920015 0.151551 -1.267107 3 6 0 -1.715486 -1.150116 0.332776 4 1 0 -1.324955 -1.341175 1.314654 5 6 0 -0.725016 1.147063 0.287705 6 1 0 -1.202438 2.088493 0.035202 7 1 0 -2.263226 -1.951346 -0.126201 8 1 0 -0.678051 1.079946 1.368813 9 6 0 1.525824 0.000729 0.276517 10 1 0 1.919997 0.151591 1.267113 11 6 0 1.715517 -1.150077 -0.332775 12 1 0 1.325001 -1.341144 -1.314657 13 6 0 0.724988 1.147076 -0.287708 14 1 0 1.202391 2.088516 -0.035208 15 1 0 2.263274 -1.951294 0.126206 16 1 0 0.678025 1.079953 -1.368815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072630 0.000000 4 H 2.091122 3.041022 1.073826 0.000000 5 C 1.507912 2.199206 2.502018 2.757875 0.000000 6 H 2.135565 2.441857 3.292469 3.662598 1.085348 7 H 2.092086 2.416947 1.073615 1.824480 3.483898 8 H 2.142571 3.058180 2.668861 2.506640 1.084206 9 C 3.101359 3.778800 3.440014 3.317435 2.525962 10 H 3.778792 4.600865 3.972929 3.572159 2.991036 11 C 3.440025 3.972947 3.494959 3.463382 3.408526 12 H 3.317455 3.572188 3.463393 3.733035 3.600182 13 C 2.525962 2.991042 3.408520 3.600170 1.560004 14 H 3.443893 3.875413 4.374718 4.469048 2.169218 15 H 4.281326 4.884996 4.063876 3.828843 4.307641 16 H 2.686053 2.760812 3.687481 4.132166 2.171886 6 7 8 9 10 6 H 0.000000 7 H 4.179906 0.000000 8 H 1.752332 3.733173 0.000000 9 C 3.443893 4.281317 2.686053 0.000000 10 H 3.875409 4.884979 2.760804 1.076760 0.000000 11 C 4.374723 4.063878 3.687489 1.315894 2.072630 12 H 4.469057 3.828857 4.132179 2.091122 3.041022 13 C 2.169218 4.307636 2.171885 1.507912 2.199206 14 H 2.405859 5.323464 2.554320 2.135565 2.441860 15 H 5.323468 4.533532 4.402713 2.092086 2.416948 16 H 2.554321 4.402706 3.055086 2.142570 3.058181 11 12 13 14 15 11 C 0.000000 12 H 1.073826 0.000000 13 C 2.502018 2.757876 0.000000 14 H 3.292466 3.662594 1.085348 0.000000 15 H 1.073615 1.824480 3.483898 4.179904 0.000000 16 H 2.668859 2.506636 1.084206 1.752332 3.733171 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): 4.9388634 2.7880415 2.0169465 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6418075151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689822605 A.U. after 9 cycles Convg = 0.9678D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.56D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400767 -0.000109169 0.000149075 2 1 0.000045043 -0.000002251 0.000030175 3 6 -0.001775162 0.000496892 0.000090695 4 1 -0.000241737 0.000039788 -0.000020608 5 6 0.000120150 -0.000395733 0.000324569 6 1 0.000033276 -0.000049724 0.000087238 7 1 -0.000172071 0.000097232 -0.000000153 8 1 0.000040221 -0.000077108 -0.000016724 9 6 0.000400814 -0.000109095 -0.000149096 10 1 -0.000045023 -0.000002240 -0.000030168 11 6 0.001775097 0.000496913 -0.000090687 12 1 0.000241714 0.000039785 0.000020598 13 6 -0.000120127 -0.000395705 -0.000324553 14 1 -0.000033275 -0.000049720 -0.000087233 15 1 0.000172065 0.000097238 0.000000151 16 1 -0.000040218 -0.000077103 0.000016722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775162 RMS 0.000408189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 8.79718 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530996 0.001233 -0.275648 2 1 0 -1.913355 0.153796 -1.270674 3 6 0 -1.742690 -1.144607 0.335652 4 1 0 -1.365086 -1.337513 1.322324 5 6 0 -0.723135 1.140946 0.291848 6 1 0 -1.199766 2.085167 0.048133 7 1 0 -2.296676 -1.939778 -0.126290 8 1 0 -0.670812 1.066643 1.372254 9 6 0 1.530992 0.001266 0.275650 10 1 0 1.913340 0.153836 1.270679 11 6 0 1.742720 -1.144568 -0.335650 12 1 0 1.365129 -1.337481 -1.322326 13 6 0 0.723108 1.140960 -0.291850 14 1 0 1.199720 2.085191 -0.048139 15 1 0 2.296723 -1.939726 0.126294 16 1 0 0.670787 1.066652 -1.372256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.315846 2.072500 0.000000 4 H 2.091240 3.041092 1.073928 0.000000 5 C 1.507858 2.198309 2.503030 2.759844 0.000000 6 H 2.134790 2.445129 3.287685 3.655903 1.085415 7 H 2.091913 2.416527 1.073587 1.824573 3.484499 8 H 2.142568 3.059783 2.667038 2.502893 1.084222 9 C 3.111222 3.778613 3.468951 3.357845 2.525911 10 H 3.778606 4.593699 3.990838 3.602064 2.980520 11 C 3.468959 3.990853 3.549469 3.527686 3.420201 12 H 3.357861 3.602088 3.527695 3.801085 3.620637 13 C 2.525911 2.980525 3.420195 3.620627 1.559591 14 H 3.442594 3.862139 4.385962 4.491247 2.169000 15 H 4.310489 4.905009 4.122244 3.898973 4.317116 16 H 2.680581 2.742520 3.692084 4.145546 2.172045 6 7 8 9 10 6 H 0.000000 7 H 4.175383 0.000000 8 H 1.752279 3.731975 0.000000 9 C 3.442594 4.310481 2.680581 0.000000 10 H 3.862135 4.904995 2.742513 1.076824 0.000000 11 C 4.385966 4.122246 3.692090 1.315846 2.072500 12 H 4.491255 3.898984 4.145556 2.091240 3.041092 13 C 2.169000 4.317112 2.172045 1.507858 2.198309 14 H 2.401417 5.332098 2.560048 2.134789 2.445131 15 H 5.332102 4.600337 4.404195 2.091913 2.416527 16 H 2.560048 4.404190 3.054869 2.142568 3.059784 11 12 13 14 15 11 C 0.000000 12 H 1.073928 0.000000 13 C 2.503031 2.759845 0.000000 14 H 3.287682 3.655900 1.085416 0.000000 15 H 1.073587 1.824573 3.484499 4.175380 0.000000 16 H 2.667037 2.502890 1.084222 1.752279 3.731974 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): 4.9735788 2.7398981 1.9991427 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2985895938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690087309 A.U. after 10 cycles Convg = 0.1963D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.56D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317168 -0.000174478 0.000124624 2 1 0.000047718 -0.000021475 0.000036158 3 6 -0.001460220 0.000484951 0.000120089 4 1 -0.000210176 0.000053057 -0.000027462 5 6 0.000080019 -0.000325469 0.000218679 6 1 0.000024926 -0.000040444 0.000059183 7 1 -0.000139942 0.000080679 0.000005281 8 1 0.000025812 -0.000056879 -0.000014119 9 6 0.000317205 -0.000174412 -0.000124638 10 1 -0.000047701 -0.000021465 -0.000036147 11 6 0.001460169 0.000484963 -0.000120085 12 1 0.000210156 0.000053052 0.000027449 13 6 -0.000079999 -0.000325446 -0.000218666 14 1 -0.000024925 -0.000040441 -0.000059179 15 1 0.000139937 0.000080683 -0.000005283 16 1 -0.000025810 -0.000056876 0.000014117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460220 RMS 0.000340113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.11135 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535530 0.000950 -0.275131 2 1 0 -1.904692 0.153226 -1.275245 3 6 0 -1.769904 -1.138511 0.339720 4 1 0 -1.406625 -1.331213 1.331907 5 6 0 -0.721648 1.134993 0.294978 6 1 0 -1.197393 2.081504 0.058200 7 1 0 -2.329303 -1.928482 -0.124549 8 1 0 -0.665407 1.054950 1.374797 9 6 0 1.535527 0.000983 0.275132 10 1 0 1.904679 0.153267 1.275249 11 6 0 1.769934 -1.138472 -0.339719 12 1 0 1.406665 -1.331182 -1.331908 13 6 0 0.721621 1.135007 -0.294981 14 1 0 1.197346 2.081529 -0.058206 15 1 0 2.329349 -1.928429 0.124553 16 1 0 0.665383 1.054959 -1.374799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091375 3.041196 1.074030 0.000000 5 C 1.507807 2.197512 2.503930 2.761628 0.000000 6 H 2.134046 2.448797 3.282609 3.648664 1.085487 7 H 2.091759 2.416175 1.073557 1.824645 3.485030 8 H 2.142496 3.061315 2.665064 2.499003 1.084240 9 C 3.119965 3.776500 3.496926 3.398202 2.526106 10 H 3.776494 4.584356 4.005804 3.629273 2.970237 11 C 3.496933 4.005816 3.604454 3.594719 3.432122 12 H 3.398215 3.629292 3.594726 3.874341 3.641222 13 C 2.526106 2.970241 3.432117 3.641214 1.559192 14 H 3.441581 3.849958 4.396769 4.512194 2.168688 15 H 4.338149 4.921363 4.180208 3.971381 4.326913 16 H 2.676606 2.725493 3.698852 4.160924 2.172191 6 7 8 9 10 6 H 0.000000 7 H 4.170684 0.000000 8 H 1.752212 3.730610 0.000000 9 C 3.441581 4.338143 2.676606 0.000000 10 H 3.849955 4.921352 2.725488 1.076892 0.000000 11 C 4.396773 4.180209 3.698857 1.315806 2.072405 12 H 4.512200 3.971390 4.160933 2.091375 3.041196 13 C 2.168688 4.326909 2.172191 1.507806 2.197512 14 H 2.397567 5.340584 2.564608 2.134046 2.448799 15 H 5.340587 4.665307 4.408199 2.091759 2.416175 16 H 2.564608 4.408195 3.054714 2.142496 3.061316 11 12 13 14 15 11 C 0.000000 12 H 1.074030 0.000000 13 C 2.503930 2.761628 0.000000 14 H 3.282607 3.648661 1.085487 0.000000 15 H 1.073557 1.824645 3.485030 4.170682 0.000000 16 H 2.665063 2.499001 1.084240 1.752213 3.730609 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0095483 2.6929858 1.9817534 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9645620081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690306103 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.43D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.55D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244574 -0.000238573 0.000104704 2 1 0.000052262 -0.000040681 0.000048043 3 6 -0.001183398 0.000479245 0.000143070 4 1 -0.000184669 0.000067119 -0.000040786 5 6 0.000047234 -0.000261708 0.000130363 6 1 0.000016319 -0.000030228 0.000035210 7 1 -0.000113268 0.000064007 0.000008828 8 1 0.000014395 -0.000039228 -0.000009617 9 6 0.000244603 -0.000238515 -0.000104713 10 1 -0.000052247 -0.000040671 -0.000048030 11 6 0.001183359 0.000479249 -0.000143069 12 1 0.000184652 0.000067114 0.000040771 13 6 -0.000047218 -0.000261690 -0.000130354 14 1 -0.000016319 -0.000030225 -0.000035207 15 1 0.000113264 0.000064011 -0.000008829 16 1 -0.000014394 -0.000039225 0.000009615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183398 RMS 0.000283883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.42543 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539158 -0.000342 -0.275030 2 1 0 -1.893434 0.149185 -1.281005 3 6 0 -1.796894 -1.131802 0.345161 4 1 0 -1.449627 -1.321771 1.343705 5 6 0 -0.720629 1.129354 0.296924 6 1 0 -1.195509 2.077544 0.064816 7 1 0 -2.360605 -1.917714 -0.120707 8 1 0 -0.662146 1.045357 1.376349 9 6 0 1.539155 -0.000308 0.275031 10 1 0 1.893423 0.149227 1.281008 11 6 0 1.796923 -1.131761 -0.345159 12 1 0 1.449665 -1.321739 -1.343705 13 6 0 0.720602 1.129369 -0.296927 14 1 0 1.195462 2.077570 -0.064821 15 1 0 2.360651 -1.917660 0.120711 16 1 0 0.662121 1.045367 -1.376352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076966 0.000000 3 C 1.315776 2.072356 0.000000 4 H 2.091529 3.041345 1.074139 0.000000 5 C 1.507758 2.196831 2.504695 2.763187 0.000000 6 H 2.133354 2.452938 3.277218 3.640808 1.085564 7 H 2.091628 2.415908 1.073528 1.824701 3.485479 8 H 2.142356 3.062798 2.662898 2.494893 1.084267 9 C 3.127072 3.771772 3.523411 3.438190 2.526508 10 H 3.771768 4.572111 4.016875 3.652909 2.960125 11 C 3.523416 4.016885 3.659517 3.664485 3.444268 12 H 3.438200 3.652924 3.664490 3.953234 3.661925 13 C 2.526508 2.960128 3.444264 3.661919 1.558784 14 H 3.440937 3.839147 4.407079 4.531662 2.168266 15 H 4.363626 4.932940 4.237114 4.045863 4.337007 16 H 2.674331 2.709815 3.708157 4.178700 2.172304 6 7 8 9 10 6 H 0.000000 7 H 4.165809 0.000000 8 H 1.752143 3.729040 0.000000 9 C 3.440937 4.363621 2.674331 0.000000 10 H 3.839145 4.932931 2.709810 1.076966 0.000000 11 C 4.407082 4.237115 3.708160 1.315776 2.072356 12 H 4.531667 4.045870 4.178706 2.091529 3.041345 13 C 2.168266 4.337004 2.172304 1.507758 2.196831 14 H 2.394482 5.348928 2.567711 2.133354 2.452940 15 H 5.348930 4.727425 4.415133 2.091628 2.415908 16 H 2.567711 4.415130 3.054676 2.142356 3.062798 11 12 13 14 15 11 C 0.000000 12 H 1.074139 0.000000 13 C 2.504696 2.763188 0.000000 14 H 3.277217 3.640805 1.085564 0.000000 15 H 1.073528 1.824701 3.485479 4.165807 0.000000 16 H 2.662897 2.494891 1.084267 1.752143 3.729039 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0463292 2.6478391 1.9650287 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6442890628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690487321 A.U. after 10 cycles Convg = 0.1986D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.52D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186456 -0.000299774 0.000090084 2 1 0.000058800 -0.000059747 0.000068932 3 6 -0.000945812 0.000479868 0.000158423 4 1 -0.000165699 0.000082102 -0.000063795 5 6 0.000022230 -0.000205333 0.000060738 6 1 0.000008618 -0.000020521 0.000015949 7 1 -0.000091903 0.000047903 0.000011053 8 1 0.000005801 -0.000024533 -0.000005144 9 6 0.000186478 -0.000299724 -0.000090089 10 1 -0.000058787 -0.000059739 -0.000068916 11 6 0.000945782 0.000479865 -0.000158424 12 1 0.000165684 0.000082097 0.000063777 13 6 -0.000022218 -0.000205319 -0.000060731 14 1 -0.000008618 -0.000020520 -0.000015947 15 1 0.000091900 0.000047905 -0.000011054 16 1 -0.000005800 -0.000024531 0.000005143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945812 RMS 0.000240771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 9.73943 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541639 -0.002780 -0.275360 2 1 0 -1.879179 0.141197 -1.287964 3 6 0 -1.823328 -1.124500 0.352018 4 1 0 -1.493893 -1.308870 1.357753 5 6 0 -0.720123 1.124185 0.297580 6 1 0 -1.194277 2.073350 0.067567 7 1 0 -2.390028 -1.907738 -0.114661 8 1 0 -0.661206 1.038288 1.376870 9 6 0 1.541637 -0.002746 0.275360 10 1 0 1.879171 0.141239 1.287966 11 6 0 1.823356 -1.124459 -0.352016 12 1 0 1.493929 -1.308837 -1.357752 13 6 0 0.720097 1.124200 -0.297583 14 1 0 1.194230 2.073375 -0.067572 15 1 0 2.390073 -1.907684 0.114665 16 1 0 0.661182 1.038298 -1.376872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091699 3.041539 1.074254 0.000000 5 C 1.507714 2.196276 2.505317 2.764497 0.000000 6 H 2.132738 2.457594 3.271523 3.632321 1.085652 7 H 2.091519 2.415728 1.073499 1.824747 3.485841 8 H 2.142159 3.064241 2.660545 2.490558 1.084304 9 C 3.132074 3.763866 3.547845 3.477352 2.527059 10 H 3.763863 4.556381 4.023256 3.672226 2.950148 11 C 3.547849 4.023263 3.714023 3.736503 3.456539 12 H 3.477360 3.672237 3.736507 4.037455 3.682628 13 C 2.527059 2.950150 3.456536 3.682624 1.558349 14 H 3.440724 3.829950 4.416800 4.549411 2.167728 15 H 4.386244 4.938805 4.292139 4.121775 4.347299 16 H 2.673872 2.695576 3.720154 4.199014 2.172365 6 7 8 9 10 6 H 0.000000 7 H 4.160780 0.000000 8 H 1.752082 3.727272 0.000000 9 C 3.440724 4.386240 2.673872 0.000000 10 H 3.829948 4.938798 2.695573 1.077048 0.000000 11 C 4.416802 4.292140 3.720157 1.315753 2.072354 12 H 4.549414 4.121781 4.199018 2.091699 3.041539 13 C 2.167728 4.347296 2.172365 1.507713 2.196276 14 H 2.392327 5.357088 2.569137 2.132738 2.457595 15 H 5.357089 4.785598 4.425179 2.091519 2.415728 16 H 2.569137 4.425177 3.054800 2.142159 3.064241 11 12 13 14 15 11 C 0.000000 12 H 1.074254 0.000000 13 C 2.505317 2.764497 0.000000 14 H 3.271521 3.632319 1.085652 0.000000 15 H 1.073499 1.824747 3.485841 4.160779 0.000000 16 H 2.660544 2.490557 1.084304 1.752082 3.727272 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0833647 2.6050914 1.9492453 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3432522990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690639310 A.U. after 10 cycles Convg = 0.2175D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.46D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145126 -0.000354158 0.000080319 2 1 0.000066859 -0.000077767 0.000100035 3 6 -0.000748677 0.000484351 0.000166490 4 1 -0.000152925 0.000097249 -0.000097533 5 6 0.000004405 -0.000156924 0.000009509 6 1 0.000003200 -0.000013304 0.000001794 7 1 -0.000075121 0.000033594 0.000013072 8 1 -0.000000508 -0.000013068 -0.000003077 9 6 0.000145142 -0.000354116 -0.000080320 10 1 -0.000066848 -0.000077760 -0.000100019 11 6 0.000748655 0.000484345 -0.000166492 12 1 0.000152911 0.000097245 0.000097514 13 6 -0.000004396 -0.000156914 -0.000009504 14 1 -0.000003200 -0.000013303 -0.000001793 15 1 0.000075119 0.000033596 -0.000013073 16 1 0.000000509 -0.000013066 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748677 RMS 0.000211213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 10.05339 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542859 -0.006388 -0.276059 2 1 0 -1.861894 0.129177 -1.295887 3 6 0 -1.848876 -1.116685 0.360147 4 1 0 -1.538991 -1.292531 1.373717 5 6 0 -0.720121 1.119591 0.296969 6 1 0 -1.193772 2.068990 0.066416 7 1 0 -2.417159 -1.898728 -0.106552 8 1 0 -0.662536 1.033921 1.376398 9 6 0 1.542858 -0.006354 0.276059 10 1 0 1.861887 0.129220 1.295888 11 6 0 1.848903 -1.116643 -0.360146 12 1 0 1.539024 -1.292497 -1.373716 13 6 0 0.720095 1.119606 -0.296971 14 1 0 1.193725 2.069016 -0.066421 15 1 0 2.417203 -1.898673 0.106556 16 1 0 0.662512 1.033932 -1.376400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077131 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091874 3.041760 1.074372 0.000000 5 C 1.507676 2.195849 2.505795 2.765550 0.000000 6 H 2.132216 2.462748 3.265572 3.623263 1.085752 7 H 2.091431 2.415623 1.073474 1.824789 3.486118 8 H 2.141921 3.065637 2.658058 2.486073 1.084354 9 C 3.134721 3.752561 3.569841 3.515237 2.527699 10 H 3.752559 4.536942 4.024631 3.686923 2.940313 11 C 3.569844 4.024636 3.767280 3.809861 3.468779 12 H 3.515243 3.686931 3.809864 4.125842 3.703120 13 C 2.527699 2.940315 3.468778 3.703117 1.557879 14 H 3.440950 3.822482 4.425841 4.565274 2.167087 15 H 4.405590 4.938593 4.344566 4.198164 4.357635 16 H 2.675197 2.682851 3.734678 4.221634 2.172366 6 7 8 9 10 6 H 0.000000 7 H 4.155645 0.000000 8 H 1.752037 3.725356 0.000000 9 C 3.440951 4.405588 2.675197 0.000000 10 H 3.822481 4.938588 2.682849 1.077131 0.000000 11 C 4.425843 4.344566 3.734680 1.315737 2.072388 12 H 4.565277 4.198167 4.221637 2.091874 3.041760 13 C 2.167087 4.357633 2.172366 1.507676 2.195849 14 H 2.391189 5.364987 2.568823 2.132216 2.462749 15 H 5.364988 4.839058 4.438175 2.091431 2.415623 16 H 2.568823 4.438174 3.055102 2.141921 3.065637 11 12 13 14 15 11 C 0.000000 12 H 1.074372 0.000000 13 C 2.505795 2.765550 0.000000 14 H 3.265571 3.623261 1.085752 0.000000 15 H 1.073474 1.824789 3.486118 4.155644 0.000000 16 H 2.658058 2.486072 1.084354 1.752037 3.725356 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1201837 2.5652456 1.9346031 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0659734374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690769678 A.U. after 10 cycles Convg = 0.2470D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.37D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119754 -0.000396756 0.000074239 2 1 0.000075084 -0.000093032 0.000138666 3 6 -0.000591844 0.000488322 0.000168613 4 1 -0.000144728 0.000110760 -0.000138887 5 6 -0.000007644 -0.000116733 -0.000025062 6 1 0.000000961 -0.000010151 -0.000007332 7 1 -0.000061806 0.000022413 0.000015879 8 1 -0.000005195 -0.000004842 -0.000005045 9 6 0.000119766 -0.000396722 -0.000074239 10 1 -0.000075074 -0.000093027 -0.000138649 11 6 0.000591827 0.000488315 -0.000168615 12 1 0.000144717 0.000110757 0.000138869 13 6 0.000007651 -0.000116726 0.000025065 14 1 -0.000000961 -0.000010151 0.000007333 15 1 0.000061804 0.000022415 -0.000015879 16 1 0.000005195 -0.000004841 0.000005045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591844 RMS 0.000193600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.36738 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542873 -0.011063 -0.276996 2 1 0 -1.841927 0.113480 -1.304339 3 6 0 -1.873358 -1.108458 0.369246 4 1 0 -1.584434 -1.273119 1.390972 5 6 0 -0.720554 1.115581 0.295252 6 1 0 -1.193946 2.064516 0.061771 7 1 0 -2.441918 -1.890694 -0.096746 8 1 0 -0.665829 1.032099 1.375063 9 6 0 1.542872 -0.011028 0.276996 10 1 0 1.841922 0.113523 1.304340 11 6 0 1.873384 -1.108416 -0.369244 12 1 0 1.584466 -1.273084 -1.390970 13 6 0 0.720528 1.115596 -0.295255 14 1 0 1.193900 2.064543 -0.061775 15 1 0 2.441962 -1.890639 0.096749 16 1 0 0.665805 1.032111 -1.375064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.092039 3.041983 1.074483 0.000000 5 C 1.507648 2.195536 2.506149 2.766365 0.000000 6 H 2.131793 2.468335 3.259434 3.613733 1.085861 7 H 2.091360 2.415571 1.073453 1.824824 3.486323 8 H 2.141655 3.066963 2.655519 2.481556 1.084414 9 C 3.135080 3.738046 3.589358 3.551600 2.528374 10 H 3.738045 4.513973 4.021311 3.697323 2.930641 11 C 3.589360 4.021315 3.818828 3.883555 3.480838 12 H 3.551604 3.697329 3.883557 4.216768 3.723195 13 C 2.528374 2.930642 3.480837 3.723193 1.557374 14 H 3.441566 3.816655 4.434161 4.579257 2.166363 15 H 4.421696 4.932671 4.394092 4.274133 4.367867 16 H 2.678101 2.671630 3.751267 4.246012 2.172307 6 7 8 9 10 6 H 0.000000 7 H 4.150452 0.000000 8 H 1.752007 3.723363 0.000000 9 C 3.441566 4.421695 2.678101 0.000000 10 H 3.816654 4.932668 2.671628 1.077209 0.000000 11 C 4.434162 4.394093 3.751268 1.315723 2.072440 12 H 4.579259 4.274135 4.246014 2.092039 3.041983 13 C 2.166363 4.367866 2.172306 1.507648 2.195536 14 H 2.391040 5.372550 2.566911 2.131793 2.468336 15 H 5.372551 4.887712 4.453633 2.091360 2.415571 16 H 2.566911 4.453632 3.055560 2.141655 3.066963 11 12 13 14 15 11 C 0.000000 12 H 1.074483 0.000000 13 C 2.506149 2.766365 0.000000 14 H 3.259433 3.613732 1.085861 0.000000 15 H 1.073453 1.824824 3.486323 4.150451 0.000000 16 H 2.655519 2.481555 1.084414 1.752007 3.723363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1566331 2.5284457 1.9211345 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8141526902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690884565 A.U. after 10 cycles Convg = 0.2637D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.30D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106698 -0.000424710 0.000070880 2 1 0.000081595 -0.000103909 0.000178892 3 6 -0.000472227 0.000488300 0.000166158 4 1 -0.000138639 0.000120675 -0.000181479 5 6 -0.000015518 -0.000084803 -0.000046084 6 1 0.000001619 -0.000011037 -0.000012206 7 1 -0.000051045 0.000014952 0.000019606 8 1 -0.000008718 0.000000518 -0.000010654 9 6 0.000106709 -0.000424684 -0.000070879 10 1 -0.000081587 -0.000103906 -0.000178877 11 6 0.000472214 0.000488294 -0.000166161 12 1 0.000138630 0.000120673 0.000181464 13 6 0.000015523 -0.000084798 0.000046085 14 1 -0.000001619 -0.000011037 0.000012207 15 1 0.000051044 0.000014954 -0.000019606 16 1 0.000008718 0.000000519 0.000010654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488300 RMS 0.000184302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 10.68145 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541870 -0.016620 -0.278011 2 1 0 -1.819838 0.094731 -1.312832 3 6 0 -1.896794 -1.099908 0.378958 4 1 0 -1.629874 -1.251177 1.408810 5 6 0 -0.721314 1.112073 0.292680 6 1 0 -1.194668 2.059947 0.054329 7 1 0 -2.464557 -1.883493 -0.085698 8 1 0 -0.670632 1.032403 1.373041 9 6 0 1.541869 -0.016585 0.278011 10 1 0 1.819834 0.094773 1.312832 11 6 0 1.896819 -1.099866 -0.378956 12 1 0 1.629905 -1.251142 -1.408809 13 6 0 0.721289 1.112088 -0.292682 14 1 0 1.194621 2.059973 -0.054332 15 1 0 2.464601 -1.883436 0.085701 16 1 0 0.670608 1.032415 -1.373042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 H 2.092186 3.042185 1.074581 0.000000 5 C 1.507629 2.195315 2.506403 2.766980 0.000000 6 H 2.131461 2.474275 3.253160 3.603827 1.085974 7 H 2.091304 2.415551 1.073436 1.824849 3.486471 8 H 2.141372 3.068194 2.653003 2.477128 1.084479 9 C 3.133466 3.720786 3.606686 3.586486 2.529048 10 H 3.720785 4.487908 4.014063 3.704225 2.921137 11 C 3.606687 4.014066 3.868583 3.956838 3.492620 12 H 3.586488 3.704228 3.956840 4.308728 3.742737 13 C 2.529048 2.921138 3.492619 3.742735 1.556841 14 H 3.442478 3.812212 4.441783 4.591544 2.165581 15 H 4.434985 4.921936 4.440910 4.349149 4.377896 16 H 2.682280 2.661804 3.769332 4.271501 2.172194 6 7 8 9 10 6 H 0.000000 7 H 4.145231 0.000000 8 H 1.751988 3.721362 0.000000 9 C 3.442478 4.434984 2.682280 0.000000 10 H 3.812211 4.921934 2.661803 1.077274 0.000000 11 C 4.441783 4.440910 3.769333 1.315710 2.072495 12 H 4.591545 4.349150 4.271502 2.092186 3.042185 13 C 2.165581 4.377895 2.172194 1.507629 2.195315 14 H 2.391758 5.379730 2.563681 2.131461 2.474276 15 H 5.379730 4.932137 4.470911 2.091304 2.415551 16 H 2.563681 4.470911 3.056125 2.141372 3.068194 11 12 13 14 15 11 C 0.000000 12 H 1.074581 0.000000 13 C 2.506403 2.766980 0.000000 14 H 3.253159 3.603826 1.085974 0.000000 15 H 1.073436 1.824849 3.486471 4.145231 0.000000 16 H 2.653003 2.477128 1.084479 1.751988 3.721362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1929413 2.4944458 1.9087016 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5862824504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690988339 A.U. after 10 cycles Convg = 0.2621D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-15 1.30D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101691 -0.000439200 0.000069820 2 1 0.000085013 -0.000109877 0.000215175 3 6 -0.000383526 0.000483749 0.000160064 4 1 -0.000132524 0.000126093 -0.000219563 5 6 -0.000020474 -0.000060746 -0.000057332 6 1 0.000003953 -0.000014427 -0.000014083 7 1 -0.000042411 0.000010727 0.000023601 8 1 -0.000011258 0.000003669 -0.000017908 9 6 0.000101700 -0.000439180 -0.000069819 10 1 -0.000085007 -0.000109875 -0.000215164 11 6 0.000383515 0.000483746 -0.000160066 12 1 0.000132516 0.000126092 0.000219550 13 6 0.000020477 -0.000060743 0.000057333 14 1 -0.000003953 -0.000014428 0.000014083 15 1 0.000042411 0.000010729 -0.000023601 16 1 0.000011258 0.000003670 0.000017908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483749 RMS 0.000179448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 10.99561 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540085 -0.022867 -0.278958 2 1 0 -1.796197 0.073593 -1.320941 3 6 0 -1.919346 -1.091089 0.388973 4 1 0 -1.675144 -1.227241 1.426628 5 6 0 -0.722297 1.108942 0.289506 6 1 0 -1.195777 2.055271 0.044834 7 1 0 -2.485512 -1.876903 -0.073828 8 1 0 -0.676487 1.034329 1.370510 9 6 0 1.540085 -0.022832 0.278958 10 1 0 1.796194 0.073635 1.320941 11 6 0 1.919371 -1.091046 -0.388971 12 1 0 1.675173 -1.227204 -1.426627 13 6 0 0.722272 1.108958 -0.289508 14 1 0 1.195730 2.055298 -0.044838 15 1 0 2.485555 -1.876846 0.073831 16 1 0 0.676464 1.034341 -1.370512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077323 0.000000 3 C 1.315700 2.072547 0.000000 4 H 2.092315 3.042361 1.074663 0.000000 5 C 1.507621 2.195165 2.506582 2.767438 0.000000 6 H 2.131208 2.480503 3.246777 3.593610 1.086087 7 H 2.091258 2.415549 1.073421 1.824863 3.486576 8 H 2.141077 3.069312 2.650568 2.472885 1.084544 9 C 3.130291 3.701318 3.622284 3.620145 2.529703 10 H 3.701318 4.459239 4.003796 3.708590 2.911789 11 C 3.622285 4.003798 3.916752 4.029329 3.504096 12 H 3.620146 3.708592 4.029330 4.400647 3.761723 13 C 2.529703 2.911790 3.504095 3.761722 1.556290 14 H 3.443584 3.808835 4.448779 4.602411 2.164764 15 H 4.446063 4.907443 4.485519 4.423061 4.387683 16 H 2.687428 2.653214 3.788333 4.297535 2.172040 6 7 8 9 10 6 H 0.000000 7 H 4.139987 0.000000 8 H 1.751971 3.719402 0.000000 9 C 3.443584 4.446063 2.687428 0.000000 10 H 3.808834 4.907442 2.653214 1.077323 0.000000 11 C 4.448780 4.485519 3.788334 1.315700 2.072547 12 H 4.602412 4.423062 4.297536 2.092315 3.042360 13 C 2.164764 4.387683 2.172040 1.507621 2.195165 14 H 2.393187 5.386519 2.559451 2.131208 2.480503 15 H 5.386519 4.973260 4.489413 2.091258 2.415549 16 H 2.559451 4.489413 3.056744 2.141077 3.069312 11 12 13 14 15 11 C 0.000000 12 H 1.074663 0.000000 13 C 2.506582 2.767438 0.000000 14 H 3.246777 3.593609 1.086088 0.000000 15 H 1.073421 1.824863 3.486576 4.139987 0.000000 16 H 2.650568 2.472885 1.084544 1.751971 3.719402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2295810 2.4627773 1.8970753 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3788454084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691083812 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-10 3.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-15 1.33D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101513 -0.000443925 0.000070834 2 1 0.000085017 -0.000111545 0.000244955 3 6 -0.000317781 0.000476140 0.000151000 4 1 -0.000125294 0.000127360 -0.000250613 5 6 -0.000023362 -0.000043477 -0.000062217 6 1 0.000006724 -0.000018571 -0.000014166 7 1 -0.000035681 0.000008701 0.000027133 8 1 -0.000012898 0.000005308 -0.000024857 9 6 0.000101522 -0.000443911 -0.000070833 10 1 -0.000085012 -0.000111544 -0.000244946 11 6 0.000317770 0.000476139 -0.000151002 12 1 0.000125289 0.000127360 0.000250603 13 6 0.000023365 -0.000043474 0.000062217 14 1 -0.000006723 -0.000018571 0.000014166 15 1 0.000035681 0.000008702 -0.000027133 16 1 0.000012898 0.000005308 0.000024858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476140 RMS 0.000176431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 11.30983 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537737 -0.029643 -0.279724 2 1 0 -1.771480 0.050621 -1.328353 3 6 0 -1.941221 -1.082025 0.399060 4 1 0 -1.720204 -1.201735 1.443985 5 6 0 -0.723415 1.106064 0.285942 6 1 0 -1.197135 2.050468 0.033919 7 1 0 -2.505233 -1.870706 -0.061455 8 1 0 -0.683018 1.037423 1.367620 9 6 0 1.537737 -0.029608 0.279724 10 1 0 1.771478 0.050663 1.328353 11 6 0 1.941246 -1.081981 -0.399059 12 1 0 1.720232 -1.201697 -1.443983 13 6 0 0.723389 1.106080 -0.285944 14 1 0 1.197089 2.050495 -0.033922 15 1 0 2.505276 -1.870649 0.061459 16 1 0 0.682995 1.037436 -1.367621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072596 0.000000 4 H 2.092431 3.042512 1.074731 0.000000 5 C 1.507623 2.195074 2.506707 2.767776 0.000000 6 H 2.131019 2.486975 3.240294 3.583114 1.086198 7 H 2.091221 2.415558 1.073407 1.824869 3.486649 8 H 2.140774 3.070309 2.648252 2.468889 1.084606 9 C 3.125943 3.680118 3.636616 3.652884 2.530335 10 H 3.680117 4.428390 3.991328 3.711295 2.902582 11 C 3.636617 3.991329 3.963654 4.100898 3.515279 12 H 3.652885 3.711296 4.100899 4.491877 3.780186 13 C 2.530335 2.902582 3.515278 3.780186 1.555729 14 H 3.444802 3.806238 4.455238 4.612136 2.163931 15 H 4.455520 4.890142 4.528492 4.495943 4.397232 16 H 2.693293 2.645712 3.807859 4.323700 2.171858 6 7 8 9 10 6 H 0.000000 7 H 4.134709 0.000000 8 H 1.751951 3.717518 0.000000 9 C 3.444802 4.455520 2.693293 0.000000 10 H 3.806238 4.890141 2.645712 1.077358 0.000000 11 C 4.455238 4.528492 3.807859 1.315696 2.072596 12 H 4.612137 4.495944 4.323700 2.092431 3.042512 13 C 2.163931 4.397232 2.171858 1.507623 2.195074 14 H 2.395185 5.392936 2.554493 2.131019 2.486975 15 H 5.392936 5.012017 4.508676 2.091221 2.415558 16 H 2.554493 4.508676 3.057374 2.140774 3.070309 11 12 13 14 15 11 C 0.000000 12 H 1.074731 0.000000 13 C 2.506707 2.767776 0.000000 14 H 3.240293 3.583114 1.086198 0.000000 15 H 1.073407 1.824869 3.486649 4.134709 0.000000 16 H 2.648252 2.468889 1.084606 1.751951 3.717518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2670870 2.4329427 1.8860198 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1878633095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691172641 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-15 1.39D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104266 -0.000442526 0.000073571 2 1 0.000082046 -0.000109954 0.000268293 3 6 -0.000267345 0.000466987 0.000139509 4 1 -0.000116698 0.000125392 -0.000274841 5 6 -0.000024771 -0.000031423 -0.000063179 6 1 0.000009222 -0.000022386 -0.000013281 7 1 -0.000030543 0.000007925 0.000029828 8 1 -0.000013761 0.000005978 -0.000030517 9 6 0.000104275 -0.000442515 -0.000073570 10 1 -0.000082042 -0.000109954 -0.000268286 11 6 0.000267335 0.000466987 -0.000139511 12 1 0.000116693 0.000125393 0.000274835 13 6 0.000024773 -0.000031422 0.000063179 14 1 -0.000009221 -0.000022386 0.000013281 15 1 0.000030542 0.000007926 -0.000029827 16 1 0.000013761 0.000005978 0.000030517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466987 RMS 0.000173949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 11.62408 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534996 -0.036828 -0.280229 2 1 0 -1.746042 0.026227 -1.334853 3 6 0 -1.962607 -1.072726 0.409066 4 1 0 -1.765062 -1.174965 1.460584 5 6 0 -0.724604 1.103335 0.282141 6 1 0 -1.198640 2.045513 0.022052 7 1 0 -2.524099 -1.864722 -0.048799 8 1 0 -0.689950 1.041337 1.364477 9 6 0 1.534997 -0.036793 0.280229 10 1 0 1.746041 0.026269 1.334853 11 6 0 1.962631 -1.072681 -0.409064 12 1 0 1.765089 -1.174927 -1.460582 13 6 0 0.724579 1.103351 -0.282143 14 1 0 1.198594 2.045541 -0.022056 15 1 0 2.524142 -1.864665 0.048803 16 1 0 0.689926 1.041350 -1.364479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072644 0.000000 4 H 2.092538 3.042646 1.074787 0.000000 5 C 1.507636 2.195032 2.506791 2.768019 0.000000 6 H 2.130881 2.493664 3.233704 3.572351 1.086304 7 H 2.091191 2.415574 1.073393 1.824867 3.486698 8 H 2.140467 3.071183 2.646077 2.465176 1.084664 9 C 3.120733 3.657551 3.650067 3.684978 2.530947 10 H 3.657551 4.395677 3.977303 3.713033 2.893503 11 C 3.650067 3.977304 4.009593 4.171540 3.526194 12 H 3.684979 3.713034 4.171540 4.582049 3.798175 13 C 2.530947 2.893503 3.526194 3.798175 1.555168 14 H 3.446074 3.804201 4.461237 4.620945 2.163094 15 H 4.463838 4.870774 4.570325 4.567940 4.406565 16 H 2.699694 2.639184 3.827625 4.349713 2.171657 6 7 8 9 10 6 H 0.000000 7 H 4.129383 0.000000 8 H 1.751925 3.715727 0.000000 9 C 3.446074 4.463838 2.699694 0.000000 10 H 3.804201 4.870774 2.639184 1.077381 0.000000 11 C 4.461237 4.570325 3.827625 1.315699 2.072644 12 H 4.620945 4.567941 4.349713 2.092538 3.042646 13 C 2.163094 4.406565 2.171657 1.507636 2.195032 14 H 2.397639 5.399010 2.549019 2.130881 2.493664 15 H 5.399010 5.049184 4.528380 2.091191 2.415574 16 H 2.549019 4.528380 3.057983 2.140467 3.071183 11 12 13 14 15 11 C 0.000000 12 H 1.074787 0.000000 13 C 2.506791 2.768019 0.000000 14 H 3.233704 3.572350 1.086304 0.000000 15 H 1.073393 1.824867 3.486698 4.129383 0.000000 16 H 2.646077 2.465176 1.084664 1.751925 3.715727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3059415 2.4045245 1.8753388 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0098520210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691255678 A.U. after 10 cycles Convg = 0.2370D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-15 1.44D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108985 -0.000437337 0.000077536 2 1 0.000076751 -0.000106011 0.000286386 3 6 -0.000225972 0.000456942 0.000125970 4 1 -0.000106821 0.000121053 -0.000293608 5 6 -0.000025115 -0.000022990 -0.000061682 6 1 0.000011219 -0.000025471 -0.000011872 7 1 -0.000026581 0.000007772 0.000031629 8 1 -0.000014003 0.000006035 -0.000034717 9 6 0.000108994 -0.000437329 -0.000077535 10 1 -0.000076748 -0.000106012 -0.000286381 11 6 0.000225962 0.000456943 -0.000125971 12 1 0.000106817 0.000121055 0.000293603 13 6 0.000025116 -0.000022989 0.000061682 14 1 -0.000011218 -0.000025471 0.000011873 15 1 0.000026581 0.000007773 -0.000031629 16 1 0.000014003 0.000006036 0.000034717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456943 RMS 0.000171437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.93834 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531993 -0.044338 -0.280419 2 1 0 -1.720144 0.000706 -1.340299 3 6 0 -1.983646 -1.063194 0.418889 4 1 0 -1.809737 -1.147144 1.476232 5 6 0 -0.725823 1.100678 0.278212 6 1 0 -1.200219 2.040388 0.009567 7 1 0 -2.542395 -1.858818 -0.036003 8 1 0 -0.697092 1.045816 1.361160 9 6 0 1.531993 -0.044303 0.280420 10 1 0 1.720144 0.000747 1.340299 11 6 0 1.983670 -1.063149 -0.418887 12 1 0 1.809763 -1.147105 -1.476230 13 6 0 0.725798 1.100694 -0.278214 14 1 0 1.200173 2.040416 -0.009571 15 1 0 2.542437 -1.858760 0.036006 16 1 0 0.697068 1.045829 -1.361162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 H 2.092641 3.042768 1.074833 0.000000 5 C 1.507660 2.195038 2.506840 2.768180 0.000000 6 H 2.130786 2.500553 3.226999 3.561317 1.086406 7 H 2.091169 2.415598 1.073380 1.824862 3.486729 8 H 2.140159 3.071934 2.644053 2.461766 1.084717 9 C 3.114892 3.633890 3.662927 3.716636 2.531545 10 H 3.633889 4.361329 3.962199 3.714322 2.884551 11 C 3.662927 3.962200 4.054808 4.241281 3.536870 12 H 3.716637 3.714322 4.241282 4.670954 3.815730 13 C 2.531545 2.884551 3.536870 3.815730 1.554611 14 H 3.447359 3.802566 4.466841 4.629006 2.162264 15 H 4.471379 4.849889 4.611394 4.639188 4.415706 16 H 2.706507 2.633559 3.847439 4.375387 2.171446 6 7 8 9 10 6 H 0.000000 7 H 4.123993 0.000000 8 H 1.751889 3.714041 0.000000 9 C 3.447359 4.471379 2.706507 0.000000 10 H 3.802566 4.849889 2.633559 1.077393 0.000000 11 C 4.466841 4.611394 3.847439 1.315709 2.072694 12 H 4.629006 4.639188 4.375387 2.092641 3.042768 13 C 2.162264 4.415706 2.171446 1.507660 2.195038 14 H 2.400468 5.404769 2.543176 2.130786 2.500553 15 H 5.404769 5.085342 4.548312 2.091169 2.415598 16 H 2.543176 4.548312 3.058549 2.140159 3.071934 11 12 13 14 15 11 C 0.000000 12 H 1.074833 0.000000 13 C 2.506840 2.768180 0.000000 14 H 3.226999 3.561317 1.086406 0.000000 15 H 1.073380 1.824862 3.486729 4.123993 0.000000 16 H 2.644053 2.461766 1.084717 1.751889 3.714041 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3465394 2.3772088 1.8648847 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8420928995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691333186 A.U. after 10 cycles Convg = 0.2416D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.47D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115246 -0.000429424 0.000082200 2 1 0.000069673 -0.000100306 0.000300506 3 6 -0.000188964 0.000445871 0.000110538 4 1 -0.000095775 0.000114922 -0.000308321 5 6 -0.000024663 -0.000016857 -0.000058463 6 1 0.000012729 -0.000027783 -0.000010129 7 1 -0.000023381 0.000007889 0.000032616 8 1 -0.000013758 0.000005683 -0.000037642 9 6 0.000115255 -0.000429418 -0.000082200 10 1 -0.000069671 -0.000100307 -0.000300503 11 6 0.000188955 0.000445872 -0.000110539 12 1 0.000095772 0.000114924 0.000308318 13 6 0.000024664 -0.000016856 0.000058463 14 1 -0.000012728 -0.000027783 0.000010129 15 1 0.000023381 0.000007889 -0.000032616 16 1 0.000013758 0.000005684 0.000037642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445872 RMS 0.000168632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 12.25261 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528822 -0.052113 -0.280260 2 1 0 -1.693982 -0.025732 -1.344595 3 6 0 -2.004445 -1.053429 0.428462 4 1 0 -1.854238 -1.118422 1.490801 5 6 0 -0.727044 1.098036 0.274231 6 1 0 -1.201823 2.035077 -0.003301 7 1 0 -2.560332 -1.852895 -0.023160 8 1 0 -0.704312 1.050678 1.357725 9 6 0 1.528824 -0.052077 0.280260 10 1 0 1.693982 -0.025691 1.344595 11 6 0 2.004469 -1.053384 -0.428460 12 1 0 1.854263 -1.118382 -1.490799 13 6 0 0.727019 1.098052 -0.274233 14 1 0 1.201777 2.035105 0.003298 15 1 0 2.560374 -1.852837 0.023163 16 1 0 0.704288 1.050691 -1.357727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072747 0.000000 4 H 2.092741 3.042881 1.074872 0.000000 5 C 1.507697 2.195090 2.506859 2.768266 0.000000 6 H 2.130727 2.507633 3.220170 3.550006 1.086502 7 H 2.091155 2.415632 1.073368 1.824855 3.486743 8 H 2.139850 3.072562 2.642185 2.458665 1.084766 9 C 3.108598 3.609338 3.675412 3.748013 2.532140 10 H 3.609338 4.325510 3.946379 3.715548 2.875727 11 C 3.675413 3.946379 4.099476 4.310152 3.547329 12 H 3.748014 3.715549 4.310152 4.758457 3.832882 13 C 2.532140 2.875727 3.547329 3.832882 1.554063 14 H 3.448631 3.801221 4.472099 4.636445 2.161447 15 H 4.478415 4.827900 4.651977 4.709790 4.424681 16 H 2.713649 2.628794 3.867173 4.400592 2.171229 6 7 8 9 10 6 H 0.000000 7 H 4.118528 0.000000 8 H 1.751843 3.712464 0.000000 9 C 3.448631 4.478415 2.713649 0.000000 10 H 3.801221 4.827900 2.628793 1.077397 0.000000 11 C 4.472099 4.651977 3.867173 1.315727 2.072747 12 H 4.636445 4.709790 4.400592 2.092741 3.042881 13 C 2.161447 4.424681 2.171229 1.507697 2.195090 14 H 2.403609 5.410241 2.537074 2.130727 2.507633 15 H 5.410241 5.120915 4.568328 2.091155 2.415632 16 H 2.537074 4.568328 3.059057 2.139850 3.072562 11 12 13 14 15 11 C 0.000000 12 H 1.074872 0.000000 13 C 2.506859 2.768266 0.000000 14 H 3.220170 3.550006 1.086502 0.000000 15 H 1.073368 1.824855 3.486743 4.118527 0.000000 16 H 2.642185 2.458665 1.084766 1.751843 3.712464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3892008 2.3507667 1.8545495 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6825142517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691404964 A.U. after 10 cycles Convg = 0.2493D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122922 -0.000419026 0.000087081 2 1 0.000061156 -0.000093151 0.000311556 3 6 -0.000152896 0.000433203 0.000093172 4 1 -0.000083597 0.000107301 -0.000319999 5 6 -0.000023567 -0.000012055 -0.000053811 6 1 0.000013831 -0.000029378 -0.000008108 7 1 -0.000020596 0.000008076 0.000032865 8 1 -0.000013116 0.000005027 -0.000039523 9 6 0.000122931 -0.000419021 -0.000087080 10 1 -0.000061153 -0.000093153 -0.000311554 11 6 0.000152886 0.000433205 -0.000093173 12 1 0.000083594 0.000107303 0.000319997 13 6 0.000023567 -0.000012054 0.000053811 14 1 -0.000013830 -0.000029378 0.000008108 15 1 0.000020596 0.000008076 -0.000032865 16 1 0.000013116 0.000005027 0.000039523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433205 RMS 0.000165382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 12.56687 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525565 -0.060104 -0.279724 2 1 0 -1.667719 -0.052918 -1.347673 3 6 0 -2.025086 -1.043432 0.437737 4 1 0 -1.898564 -1.088917 1.504201 5 6 0 -0.728245 1.095364 0.270255 6 1 0 -1.203417 2.029569 -0.016372 7 1 0 -2.578077 -1.846876 -0.010338 8 1 0 -0.711508 1.055780 1.354214 9 6 0 1.525567 -0.060069 0.279724 10 1 0 1.667720 -0.052877 1.347673 11 6 0 2.025110 -1.043387 -0.437735 12 1 0 1.898589 -1.088876 -1.504199 13 6 0 0.728220 1.095380 -0.270257 14 1 0 1.203371 2.029597 0.016369 15 1 0 2.578119 -1.846817 0.010341 16 1 0 0.711484 1.055794 -1.354216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 H 2.092839 3.042987 1.074906 0.000000 5 C 1.507747 2.195188 2.506849 2.768276 0.000000 6 H 2.130697 2.514894 3.213206 3.538408 1.086593 7 H 2.091149 2.415678 1.073356 1.824848 3.486744 8 H 2.139542 3.073068 2.640475 2.455876 1.084811 9 C 3.101998 3.584068 3.687697 3.779226 2.532742 10 H 3.584068 4.288361 3.930139 3.717023 2.867043 11 C 3.687697 3.930140 4.143735 4.378174 3.557592 12 H 3.779226 3.717023 4.378174 4.844466 3.849656 13 C 2.532742 2.867043 3.557592 3.849656 1.553526 14 H 3.449871 3.800083 4.477052 4.643358 2.160645 15 H 4.485165 4.805144 4.692290 4.779824 4.433511 16 H 2.721057 2.624860 3.886729 4.425233 2.171011 6 7 8 9 10 6 H 0.000000 7 H 4.112974 0.000000 8 H 1.751784 3.710996 0.000000 9 C 3.449871 4.485165 2.721057 0.000000 10 H 3.800083 4.805144 2.624860 1.077392 0.000000 11 C 4.477052 4.692290 3.886729 1.315753 2.072805 12 H 4.643358 4.779824 4.425233 2.092839 3.042987 13 C 2.160645 4.433511 2.171011 1.507747 2.195188 14 H 2.407010 5.415450 2.530792 2.130697 2.514894 15 H 5.415450 5.156237 4.588323 2.091149 2.415678 16 H 2.530792 4.588323 3.059494 2.139542 3.073068 11 12 13 14 15 11 C 0.000000 12 H 1.074906 0.000000 13 C 2.506849 2.768276 0.000000 14 H 3.213206 3.538408 1.086593 0.000000 15 H 1.073356 1.824848 3.486744 4.112974 0.000000 16 H 2.640475 2.455876 1.084811 1.751784 3.710996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4342002 2.3250222 1.8442500 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5294421998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691470423 A.U. after 10 cycles Convg = 0.2503D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 4.05D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-15 1.50D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132022 -0.000405951 0.000091757 2 1 0.000051382 -0.000084681 0.000319975 3 6 -0.000115254 0.000418199 0.000073705 4 1 -0.000070250 0.000098310 -0.000329176 5 6 -0.000021897 -0.000007914 -0.000047777 6 1 0.000014589 -0.000030292 -0.000005813 7 1 -0.000017964 0.000008207 0.000032398 8 1 -0.000012123 0.000004118 -0.000040509 9 6 0.000132031 -0.000405947 -0.000091756 10 1 -0.000051380 -0.000084683 -0.000319974 11 6 0.000115245 0.000418200 -0.000073706 12 1 0.000070248 0.000098312 0.000329175 13 6 0.000021897 -0.000007913 0.000047777 14 1 -0.000014588 -0.000030292 0.000005813 15 1 0.000017964 0.000008208 -0.000032398 16 1 0.000012123 0.000004119 0.000040509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418200 RMS 0.000161585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 12.88114 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522296 -0.068269 -0.278795 2 1 0 -1.641512 -0.080699 -1.349486 3 6 0 -2.045641 -1.033202 0.446677 4 1 0 -1.942707 -1.058736 1.516367 5 6 0 -0.729410 1.092619 0.266334 6 1 0 -1.204971 2.023856 -0.029485 7 1 0 -2.595779 -1.840691 0.002404 8 1 0 -0.718594 1.060996 1.350670 9 6 0 1.522298 -0.068234 0.278795 10 1 0 1.641514 -0.080660 1.349487 11 6 0 2.045664 -1.033156 -0.446675 12 1 0 1.942731 -1.058694 -1.516365 13 6 0 0.729385 1.092635 -0.266336 14 1 0 1.204925 2.023884 0.029481 15 1 0 2.595821 -1.840632 -0.002401 16 1 0 0.718569 1.061010 -1.350672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315786 2.072868 0.000000 4 H 2.092934 3.043089 1.074934 0.000000 5 C 1.507812 2.195332 2.506811 2.768213 0.000000 6 H 2.130689 2.522325 3.206097 3.526512 1.086678 7 H 2.091152 2.415741 1.073344 1.824839 3.486732 8 H 2.139237 3.073450 2.638925 2.453400 1.084851 9 C 3.095232 3.558251 3.699937 3.810373 2.533362 10 H 3.558251 4.250025 3.913759 3.719022 2.858510 11 C 3.699937 3.913759 4.187703 4.445368 3.567680 12 H 3.810373 3.719022 4.445368 4.928904 3.866071 13 C 2.533362 2.858510 3.567680 3.866071 1.553003 14 H 3.451069 3.799083 4.481741 4.649834 2.159862 15 H 4.491832 4.781944 4.732523 4.849356 4.442222 16 H 2.728676 2.621734 3.906027 4.449228 2.170795 6 7 8 9 10 6 H 0.000000 7 H 4.107321 0.000000 8 H 1.751711 3.709640 0.000000 9 C 3.451069 4.491832 2.728676 0.000000 10 H 3.799083 4.781944 2.621734 1.077380 0.000000 11 C 4.481741 4.732523 3.906027 1.315786 2.072868 12 H 4.649834 4.849356 4.449228 2.092934 3.043089 13 C 2.159862 4.442222 2.170795 1.507812 2.195332 14 H 2.410618 5.420426 2.524404 2.130689 2.522325 15 H 5.420426 5.191602 4.608209 2.091152 2.415741 16 H 2.524404 4.608209 3.059851 2.139237 3.073450 11 12 13 14 15 11 C 0.000000 12 H 1.074934 0.000000 13 C 2.506811 2.768213 0.000000 14 H 3.206097 3.526512 1.086678 0.000000 15 H 1.073344 1.824839 3.486732 4.107321 0.000000 16 H 2.638925 2.453400 1.084851 1.751711 3.709640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4817994 2.2998223 1.8339136 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3813475440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691528653 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-15 1.51D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142566 -0.000389843 0.000095867 2 1 0.000040450 -0.000074955 0.000325764 3 6 -0.000074146 0.000400099 0.000051935 4 1 -0.000055674 0.000087980 -0.000335932 5 6 -0.000019682 -0.000003963 -0.000040331 6 1 0.000015022 -0.000030492 -0.000003250 7 1 -0.000015294 0.000008177 0.000031171 8 1 -0.000010799 0.000002994 -0.000040636 9 6 0.000142574 -0.000389839 -0.000095866 10 1 -0.000040448 -0.000074956 -0.000325762 11 6 0.000074137 0.000400100 -0.000051937 12 1 0.000055672 0.000087981 0.000335932 13 6 0.000019683 -0.000003962 0.000040331 14 1 -0.000015021 -0.000030493 0.000003250 15 1 0.000015294 0.000008177 -0.000031171 16 1 0.000010799 0.000002994 0.000040636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400100 RMS 0.000157199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 13.19541 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519097 -0.076563 -0.277455 2 1 0 -1.615537 -0.108917 -1.350002 3 6 0 -2.066184 -1.022738 0.455245 4 1 0 -1.986652 -1.027990 1.527244 5 6 0 -0.730521 1.089758 0.262522 6 1 0 -1.206460 2.017931 -0.042470 7 1 0 -2.613597 -1.834263 0.015005 8 1 0 -0.725473 1.066191 1.347141 9 6 0 1.519099 -0.076528 0.277455 10 1 0 1.615540 -0.108878 1.350002 11 6 0 2.066207 -1.022692 -0.455243 12 1 0 1.986675 -1.027948 -1.527242 13 6 0 0.730496 1.089775 -0.262524 14 1 0 1.206414 2.017959 0.042467 15 1 0 2.613638 -1.834204 -0.015002 16 1 0 0.725449 1.066205 -1.347143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072937 0.000000 4 H 2.093026 3.043184 1.074958 0.000000 5 C 1.507891 2.195521 2.506747 2.768076 0.000000 6 H 2.130697 2.529914 3.198830 3.514305 1.086758 7 H 2.091165 2.415820 1.073334 1.824829 3.486709 8 H 2.138934 3.073707 2.637538 2.451245 1.084887 9 C 3.088456 3.532083 3.712300 3.841554 2.534016 10 H 3.532083 4.210687 3.897540 3.721823 2.850148 11 C 3.712301 3.897540 4.231507 4.511757 3.577614 12 H 3.841554 3.721823 4.511757 5.011708 3.882150 13 C 2.534016 2.850148 3.577614 3.882150 1.552496 14 H 3.452214 3.798154 4.486214 4.655968 2.159096 15 H 4.498631 4.758652 4.772876 4.918452 4.450840 16 H 2.736446 2.619377 3.924984 4.472499 2.170582 6 7 8 9 10 6 H 0.000000 7 H 4.101553 0.000000 8 H 1.751622 3.708400 0.000000 9 C 3.452214 4.498631 2.736446 0.000000 10 H 3.798154 4.758652 2.619377 1.077360 0.000000 11 C 4.486214 4.772876 3.924984 1.315827 2.072937 12 H 4.655968 4.918452 4.472499 2.093026 3.043184 13 C 2.159096 4.450840 2.170582 1.507891 2.195521 14 H 2.414368 5.425205 2.517981 2.130697 2.529914 15 H 5.425205 5.227321 4.627892 2.091165 2.415820 16 H 2.517981 4.627892 3.060122 2.138934 3.073707 11 12 13 14 15 11 C 0.000000 12 H 1.074958 0.000000 13 C 2.506747 2.768076 0.000000 14 H 3.198830 3.514305 1.086758 0.000000 15 H 1.073334 1.824829 3.486709 4.101553 0.000000 16 H 2.637538 2.451245 1.084887 1.751622 3.708400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5322797 2.2750119 1.8234672 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2366174322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578480 A.U. after 10 cycles Convg = 0.2505D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 3.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-15 1.49D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154456 -0.000370352 0.000099106 2 1 0.000028446 -0.000064040 0.000328502 3 6 -0.000028081 0.000378198 0.000027700 4 1 -0.000039830 0.000076335 -0.000339910 5 6 -0.000016948 0.000000155 -0.000031484 6 1 0.000015096 -0.000029871 -0.000000463 7 1 -0.000012434 0.000007869 0.000029083 8 1 -0.000009154 0.000001703 -0.000039828 9 6 0.000154464 -0.000370348 -0.000099106 10 1 -0.000028445 -0.000064041 -0.000328501 11 6 0.000028073 0.000378198 -0.000027701 12 1 0.000039829 0.000076337 0.000339909 13 6 0.000016948 0.000000155 0.000031484 14 1 -0.000015095 -0.000029871 0.000000464 15 1 0.000012434 0.000007870 -0.000029083 16 1 0.000009154 0.000001703 0.000039828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378198 RMS 0.000152252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 13.50967 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001436 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31430 3 -0.00465 0.62850 4 -0.00964 0.94270 5 -0.01551 1.25688 6 -0.02166 1.57104 7 -0.02766 1.88517 8 -0.03323 2.19925 9 -0.03821 2.51323 10 -0.04254 2.82710 11 -0.04628 3.14096 12 -0.04953 3.45495 13 -0.05239 3.76907 14 -0.05490 4.08327 15 -0.05711 4.39750 16 -0.05906 4.71175 17 -0.06078 5.02600 18 -0.06230 5.34026 19 -0.06363 5.65452 20 -0.06480 5.96877 21 -0.06583 6.28303 22 -0.06674 6.59730 23 -0.06753 6.91157 24 -0.06823 7.22585 25 -0.06883 7.54014 26 -0.06935 7.85443 27 -0.06980 8.16871 28 -0.07018 8.48296 29 -0.07050 8.79718 30 -0.07077 9.11135 31 -0.07098 9.42543 32 -0.07117 9.73943 33 -0.07132 10.05339 34 -0.07145 10.36738 35 -0.07156 10.68145 36 -0.07167 10.99561 37 -0.07176 11.30983 38 -0.07185 11.62408 39 -0.07193 11.93834 40 -0.07201 12.25261 41 -0.07208 12.56687 42 -0.07215 12.88114 43 -0.07221 13.19541 44 -0.07226 13.50967 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519097 -0.076563 -0.277455 2 1 0 -1.615537 -0.108917 -1.350002 3 6 0 -2.066184 -1.022738 0.455245 4 1 0 -1.986652 -1.027990 1.527244 5 6 0 -0.730521 1.089758 0.262522 6 1 0 -1.206460 2.017931 -0.042470 7 1 0 -2.613597 -1.834263 0.015005 8 1 0 -0.725473 1.066191 1.347141 9 6 0 1.519099 -0.076528 0.277455 10 1 0 1.615540 -0.108878 1.350002 11 6 0 2.066207 -1.022692 -0.455243 12 1 0 1.986675 -1.027948 -1.527242 13 6 0 0.730496 1.089775 -0.262524 14 1 0 1.206414 2.017959 0.042467 15 1 0 2.613638 -1.834204 -0.015002 16 1 0 0.725449 1.066205 -1.347143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072937 0.000000 4 H 2.093026 3.043184 1.074958 0.000000 5 C 1.507891 2.195521 2.506747 2.768076 0.000000 6 H 2.130697 2.529914 3.198830 3.514305 1.086758 7 H 2.091165 2.415820 1.073334 1.824829 3.486709 8 H 2.138934 3.073707 2.637538 2.451245 1.084887 9 C 3.088456 3.532083 3.712300 3.841554 2.534016 10 H 3.532083 4.210687 3.897540 3.721823 2.850148 11 C 3.712301 3.897540 4.231507 4.511757 3.577614 12 H 3.841554 3.721823 4.511757 5.011708 3.882150 13 C 2.534016 2.850148 3.577614 3.882150 1.552496 14 H 3.452214 3.798154 4.486214 4.655968 2.159096 15 H 4.498631 4.758652 4.772876 4.918452 4.450840 16 H 2.736446 2.619377 3.924984 4.472499 2.170582 6 7 8 9 10 6 H 0.000000 7 H 4.101553 0.000000 8 H 1.751622 3.708400 0.000000 9 C 3.452214 4.498631 2.736446 0.000000 10 H 3.798154 4.758652 2.619377 1.077360 0.000000 11 C 4.486214 4.772876 3.924984 1.315827 2.072937 12 H 4.655968 4.918452 4.472499 2.093026 3.043184 13 C 2.159096 4.450840 2.170582 1.507891 2.195521 14 H 2.414368 5.425205 2.517981 2.130697 2.529914 15 H 5.425205 5.227321 4.627892 2.091165 2.415820 16 H 2.517981 4.627892 3.060122 2.138934 3.073707 11 12 13 14 15 11 C 0.000000 12 H 1.074958 0.000000 13 C 2.506747 2.768076 0.000000 14 H 3.198830 3.514305 1.086758 0.000000 15 H 1.073334 1.824829 3.486709 4.101553 0.000000 16 H 2.637538 2.451245 1.084887 1.751622 3.708400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5322797 2.2750119 1.8234672 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64812 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19376 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36340 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01878 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62491 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77848 1.97616 2.18220 2.27665 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267900 0.398272 0.548310 -0.054758 0.268848 -0.048454 2 H 0.398272 0.462425 -0.040427 0.002328 -0.041344 -0.000442 3 C 0.548310 -0.040427 5.185859 0.399826 -0.078621 0.000915 4 H -0.054758 0.002328 0.399826 0.471515 -0.002003 0.000067 5 C 0.268848 -0.041344 -0.078621 -0.002003 5.459647 0.387635 6 H -0.048454 -0.000442 0.000915 0.000067 0.387635 0.504490 7 H -0.051179 -0.002170 0.396277 -0.021811 0.002621 -0.000063 8 H -0.049948 0.002264 0.001886 0.002350 0.391173 -0.023300 9 C 0.001073 0.000144 0.000819 0.000060 -0.091711 0.003914 10 H 0.000144 0.000013 0.000025 0.000032 -0.000210 -0.000032 11 C 0.000819 0.000025 -0.000011 0.000002 0.000742 -0.000048 12 H 0.000060 0.000032 0.000002 0.000000 -0.000006 0.000000 13 C -0.091711 -0.000210 0.000742 -0.000006 0.246641 -0.044727 14 H 0.003914 -0.000032 -0.000048 0.000000 -0.044727 -0.001539 15 H 0.000007 0.000000 0.000009 0.000000 -0.000071 0.000001 16 H -0.001502 0.001932 0.000118 0.000006 -0.041276 -0.000988 7 8 9 10 11 12 1 C -0.051179 -0.049948 0.001073 0.000144 0.000819 0.000060 2 H -0.002170 0.002264 0.000144 0.000013 0.000025 0.000032 3 C 0.396277 0.001886 0.000819 0.000025 -0.000011 0.000002 4 H -0.021811 0.002350 0.000060 0.000032 0.000002 0.000000 5 C 0.002621 0.391173 -0.091711 -0.000210 0.000742 -0.000006 6 H -0.000063 -0.023300 0.003914 -0.000032 -0.000048 0.000000 7 H 0.467700 0.000054 0.000007 0.000000 0.000009 0.000000 8 H 0.000054 0.500304 -0.001502 0.001932 0.000118 0.000006 9 C 0.000007 -0.001502 5.267900 0.398272 0.548310 -0.054758 10 H 0.000000 0.001932 0.398272 0.462425 -0.040427 0.002328 11 C 0.000009 0.000118 0.548310 -0.040427 5.185859 0.399826 12 H 0.000000 0.000006 -0.054758 0.002328 0.399826 0.471515 13 C -0.000071 -0.041276 0.268848 -0.041344 -0.078621 -0.002003 14 H 0.000001 -0.000988 -0.048454 -0.000442 0.000915 0.000067 15 H 0.000000 0.000000 -0.051179 -0.002170 0.396277 -0.021811 16 H 0.000000 0.002894 -0.049948 0.002264 0.001886 0.002350 13 14 15 16 1 C -0.091711 0.003914 0.000007 -0.001502 2 H -0.000210 -0.000032 0.000000 0.001932 3 C 0.000742 -0.000048 0.000009 0.000118 4 H -0.000006 0.000000 0.000000 0.000006 5 C 0.246641 -0.044727 -0.000071 -0.041276 6 H -0.044727 -0.001539 0.000001 -0.000988 7 H -0.000071 0.000001 0.000000 0.000000 8 H -0.041276 -0.000988 0.000000 0.002894 9 C 0.268848 -0.048454 -0.051179 -0.049948 10 H -0.041344 -0.000442 -0.002170 0.002264 11 C -0.078621 0.000915 0.396277 0.001886 12 H -0.002003 0.000067 -0.021811 0.002350 13 C 5.459647 0.387635 0.002621 0.391173 14 H 0.387635 0.504490 -0.000063 -0.023300 15 H 0.002621 -0.000063 0.467700 0.000054 16 H 0.391173 -0.023300 0.000054 0.500304 Mulliken atomic charges: 1 1 C -0.191795 2 H 0.217190 3 C -0.415682 4 H 0.202394 5 C -0.457338 6 H 0.222572 7 H 0.208624 8 H 0.214035 9 C -0.191795 10 H 0.217190 11 C -0.415682 12 H 0.202394 13 C -0.457338 14 H 0.222572 15 H 0.208624 16 H 0.214035 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025395 3 C -0.004664 5 C -0.020731 9 C 0.025395 11 C -0.004664 13 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.010911 2 H 0.012439 3 C -0.129357 4 H 0.035323 5 C 0.098506 6 H -0.041562 7 H 0.033175 8 H -0.019436 9 C 0.010911 10 H 0.012439 11 C -0.129357 12 H 0.035323 13 C 0.098506 14 H -0.041562 15 H 0.033175 16 H -0.019436 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023350 2 H 0.000000 3 C -0.060859 4 H 0.000000 5 C 0.037509 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.023350 10 H 0.000000 11 C -0.060859 12 H 0.000000 13 C 0.037509 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1937 ZZ= -36.3214 XY= 0.0000 XZ= 0.5909 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6272 ZZ= 2.4995 XY= 0.0000 XZ= 0.5909 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.6037 ZZZ= 0.0000 XYY= -0.0002 XXY= -7.6797 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1677 YYZ= 0.0000 XYZ= 0.9367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.0986 YYYY= -258.8113 ZZZZ= -99.8441 XXXY= -0.0032 XXXZ= 38.0857 YYYX= -0.0015 YYYZ= 0.0005 ZZZX= 28.7256 ZZZY= 0.0004 XXYY= -131.7568 XXZZ= -117.7527 YYZZ= -63.0316 XXYZ= 0.0002 YYXZ= 11.5408 ZZXY= -0.0006 N-N= 2.192366174322D+02 E-N=-9.767345563398D+02 KE= 2.312753338282D+02 Exact polarizability: 49.832 0.000 62.050 -6.361 0.000 55.823 Approx polarizability: 36.607 0.000 52.559 -4.464 0.000 52.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154456 -0.000370352 0.000099106 2 1 0.000028446 -0.000064040 0.000328502 3 6 -0.000028081 0.000378198 0.000027700 4 1 -0.000039830 0.000076335 -0.000339910 5 6 -0.000016948 0.000000155 -0.000031484 6 1 0.000015096 -0.000029871 -0.000000463 7 1 -0.000012434 0.000007869 0.000029083 8 1 -0.000009154 0.000001703 -0.000039828 9 6 0.000154464 -0.000370348 -0.000099106 10 1 -0.000028445 -0.000064041 -0.000328501 11 6 0.000028073 0.000378198 -0.000027701 12 1 0.000039829 0.000076337 0.000339909 13 6 0.000016948 0.000000155 0.000031484 14 1 -0.000015095 -0.000029871 0.000000464 15 1 0.000012434 0.000007870 -0.000029083 16 1 0.000009154 0.000001703 0.000039828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378198 RMS 0.000152252 This type of calculation cannot be archived. SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 5 minutes 39.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:22:12 2012.