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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 10-Mar-2013 ****************************************** %chk=G:\computational labs\module 3\chair\rl_chairtsopt1.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=25,calcall) rhf/3-21g scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=25,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 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=4,14=-1,18=10,22=1,42=25,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=25,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; --------- chair irc --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97994 -1.20405 0.25644 H 0.82623 -1.27662 1.31715 H 1.30569 -2.12266 -0.19941 C 1.41249 0.00336 -0.27764 H 1.80441 0.00464 -1.27957 C 0.97403 1.20821 0.25712 H 0.81957 1.27882 1.31786 H 1.29573 2.1288 -0.19759 C -0.97424 -1.2084 -0.25644 H -0.81981 -1.28021 -1.3171 H -1.29586 -2.12853 0.19927 C -1.41251 -0.00301 0.27754 H -1.80486 -0.0036 1.2793 C -0.97976 1.20395 -0.25706 H -0.82528 1.27594 -1.31767 H -1.30552 2.12299 0.19795 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 = 25 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979935 -1.204046 0.256438 2 1 0 0.826226 -1.276622 1.317153 3 1 0 1.305694 -2.122664 -0.199410 4 6 0 1.412485 0.003364 -0.277645 5 1 0 1.804412 0.004642 -1.279566 6 6 0 0.974031 1.208210 0.257123 7 1 0 0.819565 1.278823 1.317860 8 1 0 1.295733 2.128803 -0.197593 9 6 0 -0.974237 -1.208398 -0.256436 10 1 0 -0.819808 -1.280214 -1.317101 11 1 0 -1.295860 -2.128533 0.199273 12 6 0 -1.412510 -0.003009 0.277543 13 1 0 -1.804859 -0.003605 1.279301 14 6 0 -0.979755 1.203953 -0.257056 15 1 0 -0.825285 1.275938 -1.317665 16 1 0 -1.305518 2.122995 0.197945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.076000 1.801566 0.000000 4 C 1.389310 2.127309 2.130145 0.000000 5 H 2.121319 3.056375 2.437393 1.075850 0.000000 6 C 2.412263 2.705531 3.378334 1.389198 2.121207 7 H 2.704990 2.555453 3.756134 2.126966 3.056155 8 H 3.378425 3.756569 4.251479 2.130148 2.437515 9 C 2.020358 2.392176 2.457076 2.676800 3.199867 10 H 2.391841 3.106241 2.544939 2.776900 2.922121 11 H 2.457069 2.545321 2.631932 3.479593 4.043400 12 C 2.677074 2.777556 3.479806 2.879040 3.573965 13 H 3.200373 2.923117 4.043827 3.574274 4.424330 14 C 3.146827 3.448616 4.036456 2.676687 3.199290 15 H 3.447744 4.023098 4.164380 2.776455 2.921121 16 H 4.036820 4.165856 5.000194 3.479449 4.042539 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.075989 1.801611 0.000000 9 C 3.146345 3.447086 4.036476 0.000000 10 H 3.447940 4.022341 4.165358 1.074251 0.000000 11 H 4.036038 4.163692 4.999877 1.075993 1.801572 12 C 2.676387 2.776240 3.479218 1.389308 2.127307 13 H 3.199308 2.921251 4.042530 2.121308 3.056363 14 C 2.020317 2.392388 2.456976 2.412357 2.705617 15 H 2.392088 3.106692 2.545714 2.705609 2.556158 16 H 2.456965 2.546137 2.631158 3.378518 3.756742 11 12 13 14 15 11 H 0.000000 12 C 2.130161 0.000000 13 H 2.437388 1.075852 0.000000 14 C 3.378405 1.389183 2.121175 0.000000 15 H 3.756723 2.127258 3.056310 1.074214 0.000000 16 H 4.251539 2.130182 2.437436 1.076005 1.801445 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): 4.5909251 4.0338931 2.4717408 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 231.7638885378 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 checkpoint file: G:\computational labs\module 3\chair\rl_chairtsopt1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619322368 A.U. after 1 cycles Convg = 0.2861D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.08D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.25D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03225 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65472 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50794 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34114 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41867 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88006 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12134 1.14693 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29578 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40627 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48859 1.61270 1.62738 1.67693 Alpha virt. eigenvalues -- 1.77730 1.95850 2.00053 2.28245 2.30821 Alpha virt. eigenvalues -- 2.75428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373135 0.397081 0.387643 0.438443 -0.042366 -0.112883 2 H 0.397081 0.474377 -0.024069 -0.049729 0.002274 0.000555 3 H 0.387643 -0.024069 0.471780 -0.044491 -0.002379 0.003387 4 C 0.438443 -0.049729 -0.044491 5.303859 0.407688 0.438413 5 H -0.042366 0.002274 -0.002379 0.407688 0.468742 -0.042384 6 C -0.112883 0.000555 0.003387 0.438413 -0.042384 5.373342 7 H 0.000555 0.001857 -0.000042 -0.049786 0.002277 0.397099 8 H 0.003386 -0.000042 -0.000062 -0.044472 -0.002377 0.387652 9 C 0.093337 -0.021007 -0.010555 -0.055815 0.000219 -0.018463 10 H -0.021030 0.000959 -0.000565 -0.006393 0.000397 0.000461 11 H -0.010552 -0.000564 -0.000292 0.001084 -0.000016 0.000187 12 C -0.055760 -0.006382 0.001084 -0.052647 0.000010 -0.055869 13 H 0.000218 0.000396 -0.000016 0.000010 0.000004 0.000215 14 C -0.018443 0.000460 0.000187 -0.055821 0.000214 0.093280 15 H 0.000460 -0.000005 -0.000011 -0.006398 0.000399 -0.021016 16 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010551 7 8 9 10 11 12 1 C 0.000555 0.003386 0.093337 -0.021030 -0.010552 -0.055760 2 H 0.001857 -0.000042 -0.021007 0.000959 -0.000564 -0.006382 3 H -0.000042 -0.000062 -0.010555 -0.000565 -0.000292 0.001084 4 C -0.049786 -0.044472 -0.055815 -0.006393 0.001084 -0.052647 5 H 0.002277 -0.002377 0.000219 0.000397 -0.000016 0.000010 6 C 0.397099 0.387652 -0.018463 0.000461 0.000187 -0.055869 7 H 0.474421 -0.024056 0.000462 -0.000005 -0.000011 -0.006398 8 H -0.024056 0.471710 0.000187 -0.000011 0.000000 0.001084 9 C 0.000462 0.000187 5.373142 0.397092 0.387646 0.438437 10 H -0.000005 -0.000011 0.397092 0.474393 -0.024067 -0.049736 11 H -0.000011 0.000000 0.387646 -0.024067 0.471764 -0.044486 12 C -0.006398 0.001084 0.438437 -0.049736 -0.044486 5.303783 13 H 0.000398 -0.000016 -0.042362 0.002273 -0.002378 0.407693 14 C -0.021001 -0.010563 -0.112841 0.000560 0.003385 0.438441 15 H 0.000959 -0.000562 0.000558 0.001854 -0.000042 -0.049730 16 H -0.000562 -0.000293 0.003384 -0.000042 -0.000062 -0.044475 13 14 15 16 1 C 0.000218 -0.018443 0.000460 0.000187 2 H 0.000396 0.000460 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055821 -0.006398 0.001084 5 H 0.000004 0.000214 0.000399 -0.000016 6 C 0.000215 0.093280 -0.021016 -0.010551 7 H 0.000398 -0.021001 0.000959 -0.000562 8 H -0.000016 -0.010563 -0.000562 -0.000293 9 C -0.042362 -0.112841 0.000558 0.003384 10 H 0.002273 0.000560 0.001854 -0.000042 11 H -0.002378 0.003385 -0.000042 -0.000062 12 C 0.407693 0.438441 -0.049730 -0.044475 13 H 0.468703 -0.042381 0.002274 -0.002378 14 C -0.042381 5.373195 0.397096 0.387643 15 H 0.002274 0.397096 0.474373 -0.024076 16 H -0.002378 0.387643 -0.024076 0.471731 Mulliken atomic charges: 1 1 C -0.433409 2 H 0.223849 3 H 0.218401 4 C -0.225029 5 H 0.207317 6 C -0.433426 7 H 0.223832 8 H 0.218436 9 C -0.433421 10 H 0.223859 11 H 0.218404 12 C -0.225050 13 H 0.207347 14 C -0.433411 15 H 0.223867 16 H 0.218436 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008840 4 C -0.017713 6 C 0.008843 9 C 0.008842 12 C -0.017704 14 C 0.008891 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084272 2 H -0.009714 3 H 0.017987 4 C -0.212500 5 H 0.027443 6 C 0.084179 7 H -0.009745 8 H 0.018068 9 C 0.084118 10 H -0.009713 11 H 0.018014 12 C -0.212409 13 H 0.027440 14 C 0.084220 15 H -0.009712 16 H 0.018053 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092545 2 H 0.000000 3 H 0.000000 4 C -0.185057 5 H 0.000000 6 C 0.092501 7 H 0.000000 8 H 0.000000 9 C 0.092419 10 H 0.000000 11 H 0.000000 12 C -0.184969 13 H 0.000000 14 C 0.092561 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3738 YY= -35.6424 ZZ= -36.8772 XY= -0.0207 XZ= -2.0266 YZ= -0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4093 YY= 3.3221 ZZ= 2.0872 XY= -0.0207 XZ= -2.0266 YZ= -0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0034 YYY= 0.0062 ZZZ= 0.0000 XYY= 0.0003 XXY= 0.0027 XXZ= 0.0036 XZZ= 0.0015 YZZ= -0.0025 YYZ= -0.0016 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6198 YYYY= -308.2078 ZZZZ= -86.4933 XXXY= -0.1404 XXXZ= -13.2459 YYYX= -0.0428 YYYZ= -0.0310 ZZZX= -2.6548 ZZZY= -0.0093 XXYY= -111.4812 XXZZ= -73.4599 YYZZ= -68.8245 XXYZ= -0.0127 YYXZ= -4.0288 ZZXY= -0.0065 N-N= 2.317638885378D+02 E-N=-1.001868894859D+03 KE= 2.312270664578D+02 Exact polarizability: 64.162 -0.021 70.936 -5.805 -0.015 49.760 Approx polarizability: 63.869 -0.018 69.186 -7.401 -0.019 45.873 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 -0.000006604 0.000032875 0.000000269 2 1 -0.000000172 -0.000007350 -0.000006101 3 1 0.000001440 -0.000001361 0.000019536 4 6 0.000005372 -0.000058753 -0.000039753 5 1 -0.000007904 -0.000006950 -0.000004879 6 6 0.000046507 0.000021537 0.000053091 7 1 -0.000020346 0.000049525 -0.000008905 8 1 -0.000001459 0.000003090 0.000008807 9 6 0.000017317 0.000025771 -0.000021561 10 1 -0.000021717 -0.000011402 0.000007098 11 1 -0.000008231 -0.000001647 -0.000017038 12 6 -0.000044215 -0.000078406 0.000025203 13 1 0.000021494 -0.000003585 0.000006916 14 6 0.000032375 0.000055097 -0.000003344 15 1 -0.000001017 -0.000002207 -0.000019229 16 1 -0.000012839 -0.000016234 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078406 RMS 0.000025771 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 1.002707 -1.200514 0.259654 2 1 0 0.815668 -1.274254 1.314352 3 1 0 1.305623 -2.123782 -0.201573 4 6 0 1.412503 -0.003583 -0.277645 5 1 0 1.804411 0.001755 -1.279568 6 6 0 0.951255 1.211637 0.253897 7 1 0 0.830075 1.281232 1.320658 8 1 0 1.295859 2.127679 -0.195413 9 6 0 -0.997016 -1.204969 -0.259649 10 1 0 -0.809253 -1.277799 -1.314285 11 1 0 -1.295764 -2.129650 0.201449 12 6 0 -1.412493 -0.009956 0.277547 13 1 0 -1.804845 -0.006487 1.279307 14 6 0 -0.956986 1.207480 -0.253825 15 1 0 -0.835822 1.278302 -1.320471 16 1 0 -1.305600 2.121874 0.195781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073689 0.000000 3 H 1.075598 1.805486 0.000000 4 C 1.374506 2.122562 2.124254 0.000000 5 H 2.111252 3.055198 2.434907 1.075858 0.000000 6 C 2.412707 2.706031 3.384974 1.404296 2.131480 7 H 2.704551 2.555535 3.759980 2.131794 3.057379 8 H 3.371927 3.752748 4.251477 2.136035 2.439994 9 C 2.066056 2.401688 2.479866 2.692477 3.216273 10 H 2.401345 3.090326 2.535058 2.763051 2.910276 11 H 2.479850 2.535430 2.632428 3.476263 4.043191 12 C 2.692757 2.763714 3.476489 2.879042 3.573965 13 H 3.216791 2.911280 4.043632 3.574274 4.424324 14 C 3.146823 3.429356 4.027336 2.661150 3.182960 15 H 3.467205 4.023090 4.172756 2.790283 2.932929 16 H 4.046063 4.157483 5.000197 3.482783 4.042738 6 7 8 9 10 6 C 0.000000 7 H 1.075875 0.000000 8 H 1.076923 1.797748 0.000000 9 C 3.146343 3.466530 4.045731 0.000000 10 H 3.428685 4.022308 4.157000 1.073693 0.000000 11 H 4.026916 4.172043 4.999887 1.075592 1.805490 12 C 2.660857 2.790047 3.482578 1.374502 2.122558 13 H 3.182983 2.933043 4.042751 2.111240 3.055185 14 C 1.974635 2.382860 2.434232 2.412788 2.706107 15 H 2.382588 3.122625 2.555633 2.705173 2.556246 16 H 2.434195 2.556000 2.630714 3.372021 3.752924 11 12 13 14 15 11 H 0.000000 12 C 2.124269 0.000000 13 H 2.434905 1.075860 0.000000 14 C 3.385039 1.404278 2.131449 0.000000 15 H 3.760575 2.132094 3.057538 1.075840 0.000000 16 H 4.251539 2.136074 2.439917 1.076937 1.797589 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): 4.5908544 4.0330570 2.4714122 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 231.7629148072 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) = -231.620548329 A.U. after 10 cycles Convg = 0.7774D-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 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.10D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 2.26D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012544487 0.001288977 0.002190352 2 1 -0.000494245 0.000151646 -0.000503914 3 1 0.000061076 0.000088610 0.000008925 4 6 0.000072176 -0.003614889 -0.000392865 5 1 0.000041787 -0.000140315 0.000009760 6 6 -0.012639074 0.002331835 -0.001496315 7 1 0.000377784 0.000117670 -0.000261259 8 1 -0.000004472 -0.000190973 0.000175176 9 6 -0.012537847 0.001224980 -0.002212859 10 1 0.000471522 0.000149888 0.000505412 11 1 -0.000067594 0.000088262 -0.000006082 12 6 -0.000097949 -0.003634070 0.000378221 13 1 -0.000027984 -0.000137000 -0.000007799 14 6 0.012709042 0.002420875 0.001545756 15 1 -0.000400808 0.000064119 0.000233297 16 1 -0.000007902 -0.000209616 -0.000165807 ------------------------------------------------------------------- Cartesian Forces: Max 0.012709042 RMS 0.003799303 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # 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 1.025469 -1.197768 0.263034 2 1 0 0.804239 -1.271566 1.310208 3 1 0 1.308083 -2.124713 -0.202464 4 6 0 1.412485 -0.010133 -0.278099 5 1 0 1.805915 -0.000963 -1.279362 6 6 0 0.928385 1.215506 0.250554 7 1 0 0.837892 1.283676 1.321615 8 1 0 1.296390 2.126331 -0.192862 9 6 0 -1.019823 -1.202349 -0.263065 10 1 0 -0.798121 -1.275120 -1.310202 11 1 0 -1.298255 -2.130592 0.202369 12 6 0 -1.412474 -0.016536 0.278013 13 1 0 -1.806136 -0.009242 1.279200 14 6 0 -0.934040 1.211406 -0.250453 15 1 0 -0.843851 1.280251 -1.321503 16 1 0 -1.306185 2.120442 0.193189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072829 0.000000 3 H 1.075075 1.808285 0.000000 4 C 1.361279 2.117521 2.118506 0.000000 5 H 2.102480 3.053466 2.432665 1.075824 0.000000 6 C 2.415258 2.706253 3.392117 1.419866 2.142545 7 H 2.704319 2.555489 3.763113 2.136161 3.058177 8 H 3.366136 3.747951 4.251071 2.141313 2.442432 9 C 2.111876 2.409809 2.504710 2.708823 3.234343 10 H 2.409676 3.071501 2.526853 2.748128 2.899212 11 H 2.504703 2.526997 2.637598 3.474954 4.045580 12 C 2.709078 2.748517 3.475155 2.879184 3.575428 13 H 3.234683 2.899738 4.045851 3.575570 4.426422 14 C 3.147612 3.409167 4.019839 2.645581 3.167939 15 H 3.485067 4.019188 4.180532 2.800864 2.943560 16 H 4.056107 4.148173 5.001228 3.486062 4.043999 6 7 8 9 10 6 C 0.000000 7 H 1.077036 0.000000 8 H 1.077798 1.792743 0.000000 9 C 3.147274 3.484628 4.055845 0.000000 10 H 3.408812 4.018761 4.147927 1.072820 0.000000 11 H 4.019529 4.180079 5.000978 1.075076 1.808269 12 C 2.645430 2.800680 3.485907 1.361284 2.117521 13 H 3.167921 2.943522 4.043922 2.102469 3.053448 14 C 1.928639 2.369887 2.411477 2.415311 2.706354 15 H 2.369889 3.132786 2.563262 2.704544 2.555806 16 H 2.411535 2.563316 2.631058 3.366172 3.748088 11 12 13 14 15 11 H 0.000000 12 C 2.118491 0.000000 13 H 2.432619 1.075824 0.000000 14 C 3.392145 1.419865 2.142515 0.000000 15 H 3.763313 2.136222 3.058176 1.077043 0.000000 16 H 4.251052 2.141301 2.442320 1.077803 1.792754 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): 4.5884009 4.0306813 2.4695702 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 231.7452539128 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) = -231.623969481 A.U. after 10 cycles Convg = 0.6611D-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= 7.74D-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 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.17D-06. 26 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= 2.15D-14 2.49D-08. Inverted reduced A of dimension 317 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 0.022680516 0.001923361 0.003950372 2 1 -0.000832593 0.000255095 -0.000675757 3 1 0.000351715 0.000019439 0.000006081 4 6 0.000021238 -0.005628556 -0.000694104 5 1 0.000161945 -0.000213874 0.000034520 6 6 -0.022886588 0.003782274 -0.003360859 7 1 0.000530412 0.000140470 -0.000220934 8 1 -0.000085076 -0.000253000 0.000245211 9 6 -0.022708524 0.001811896 -0.003955617 10 1 0.000828109 0.000258181 0.000669472 11 1 -0.000351393 0.000017179 -0.000006217 12 6 0.000003298 -0.005639228 0.000704819 13 1 -0.000157682 -0.000216064 -0.000032007 14 6 0.022886848 0.003864979 0.003356880 15 1 -0.000531196 0.000132791 0.000226068 16 1 0.000088970 -0.000254943 -0.000247930 ------------------------------------------------------------------- Cartesian Forces: Max 0.022886848 RMS 0.006825145 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.62857 # 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 1.048403 -1.195784 0.266730 2 1 0 0.793944 -1.268977 1.305627 3 1 0 1.313935 -2.125536 -0.202339 4 6 0 1.412432 -0.015712 -0.278785 5 1 0 1.808384 -0.003123 -1.278963 6 6 0 0.905307 1.219140 0.246889 7 1 0 0.843173 1.285394 1.321321 8 1 0 1.295269 2.124790 -0.190562 9 6 0 -1.042780 -1.200477 -0.266769 10 1 0 -0.787875 -1.272485 -1.305637 11 1 0 -1.304100 -2.131451 0.202241 12 6 0 -1.412396 -0.022123 0.278709 13 1 0 -1.808567 -0.011424 1.278822 14 6 0 -0.910965 1.215126 -0.246788 15 1 0 -0.849134 1.281901 -1.321205 16 1 0 -1.305033 2.118898 0.190870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072107 0.000000 3 H 1.074695 1.810537 0.000000 4 C 1.350064 2.112714 2.113504 0.000000 5 H 2.095037 3.051488 2.430686 1.075775 0.000000 6 C 2.419242 2.706298 3.399358 1.434702 2.153532 7 H 2.703799 2.554893 3.765316 2.139457 3.058331 8 H 3.360993 3.742667 4.250383 2.145521 2.444570 9 C 2.158169 2.418817 2.532586 2.726147 3.253818 10 H 2.418706 3.053008 2.522413 2.734091 2.890079 11 H 2.532568 2.522520 2.649118 3.476677 4.051087 12 C 2.726382 2.734436 3.476871 2.879322 3.577727 13 H 3.254124 2.890539 4.051336 3.577848 4.429975 14 C 3.148859 3.389317 4.013998 2.629479 3.153471 15 H 3.501587 4.013344 4.188240 2.808046 2.952199 16 H 4.065899 4.138367 5.002882 3.487371 4.044348 6 7 8 9 10 6 C 0.000000 7 H 1.078265 0.000000 8 H 1.078719 1.787391 0.000000 9 C 3.148561 3.501201 4.065671 0.000000 10 H 3.389011 4.012976 4.138159 1.072105 0.000000 11 H 4.013718 4.187834 5.002659 1.074696 1.810527 12 C 2.629352 2.807888 3.487248 1.350067 2.112720 13 H 3.153457 2.952164 4.044292 2.095024 3.051478 14 C 1.882174 2.353913 2.387073 2.419279 2.706385 15 H 2.353916 3.137971 2.566570 2.703985 2.555168 16 H 2.387113 2.566600 2.628135 3.361021 3.742788 11 12 13 14 15 11 H 0.000000 12 C 2.113490 0.000000 13 H 2.430643 1.075775 0.000000 14 C 3.399376 1.434700 2.153509 0.000000 15 H 3.765482 2.139502 3.058324 1.078264 0.000000 16 H 4.250364 2.145510 2.444475 1.078720 1.787394 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): 4.5850320 4.0266193 2.4666761 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 231.7224153368 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) = -231.628962081 A.U. after 11 cycles Convg = 0.3462D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.10D-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= 2.59D-14 2.34D-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 0.029236864 0.001651668 0.005337827 2 1 -0.000923724 0.000290659 -0.000777268 3 1 0.000881127 -0.000030502 0.000126055 4 6 -0.000084602 -0.006009277 -0.001168965 5 1 0.000313804 -0.000202857 0.000058761 6 6 -0.029362071 0.004440990 -0.004777919 7 1 0.000355707 0.000154658 -0.000301349 8 1 -0.000285017 -0.000273273 0.000259055 9 6 -0.029259952 0.001510364 -0.005346559 10 1 0.000919139 0.000294865 0.000776001 11 1 -0.000880446 -0.000035290 -0.000126299 12 6 0.000111319 -0.006017581 0.001179131 13 1 -0.000310586 -0.000205073 -0.000056968 14 6 0.029356367 0.004553822 0.004777772 15 1 -0.000356402 0.000149259 0.000301209 16 1 0.000288472 -0.000272433 -0.000260484 ------------------------------------------------------------------- Cartesian Forces: Max 0.029362071 RMS 0.008736947 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.94279 # 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 1.071527 -1.194569 0.270778 2 1 0 0.785450 -1.266688 1.300897 3 1 0 1.324335 -2.126324 -0.200727 4 6 0 1.412290 -0.020186 -0.279728 5 1 0 1.811835 -0.004512 -1.278381 6 6 0 0.882244 1.222421 0.242904 7 1 0 0.845208 1.286748 1.319775 8 1 0 1.292033 2.123227 -0.188689 9 6 0 -1.065920 -1.199372 -0.270823 10 1 0 -0.779418 -1.270157 -1.300915 11 1 0 -1.314492 -2.132295 0.200627 12 6 0 -1.412234 -0.026601 0.279658 13 1 0 -1.811993 -0.012835 1.278254 14 6 0 -0.887907 1.218498 -0.242804 15 1 0 -0.851175 1.283215 -1.319661 16 1 0 -1.301772 2.117345 0.188986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071535 0.000000 3 H 1.074428 1.812248 0.000000 4 C 1.341026 2.108334 2.109454 0.000000 5 H 2.089063 3.049464 2.429214 1.075728 0.000000 6 C 2.424551 2.706360 3.406809 1.448504 2.164212 7 H 2.703432 2.554205 3.767034 2.141977 3.058125 8 H 3.356710 3.737247 4.249690 2.148713 2.446404 9 C 2.205002 2.429487 2.564658 2.744464 3.274803 10 H 2.429388 3.036157 2.523730 2.721917 2.883913 11 H 2.564632 2.523812 2.669181 3.482396 4.060645 12 C 2.744684 2.722234 3.482587 2.879390 3.580864 13 H 3.275086 2.884332 4.060883 3.580972 4.434927 14 C 3.150562 3.370354 4.010439 2.612778 3.139551 15 H 3.516488 4.005980 4.196405 2.811332 2.958304 16 H 4.075292 4.128501 5.005700 3.486382 4.043512 6 7 8 9 10 6 C 0.000000 7 H 1.079426 0.000000 8 H 1.079653 1.781801 0.000000 9 C 3.150293 3.516135 4.075089 0.000000 10 H 3.370081 4.005644 4.128318 1.071532 0.000000 11 H 4.010181 4.196028 5.005497 1.074429 1.812239 12 C 2.612668 2.811187 3.486283 1.341028 2.108340 13 H 3.139541 2.958269 4.043471 2.089052 3.049456 14 C 1.835583 2.334524 2.360848 2.424576 2.706432 15 H 2.334534 3.137571 2.564772 2.703593 2.554449 16 H 2.360873 2.564780 2.621163 3.356734 3.737356 11 12 13 14 15 11 H 0.000000 12 C 2.109441 0.000000 13 H 2.429176 1.075728 0.000000 14 C 3.406819 1.448502 2.164193 0.000000 15 H 3.767180 2.142015 3.058117 1.079425 0.000000 16 H 4.249674 2.148704 2.446323 1.079654 1.781804 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): 4.5808173 4.0204184 2.4626525 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 231.6891817212 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) = -231.634828053 A.U. after 11 cycles Convg = 0.3006D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.77D-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= 2.85D-14 2.44D-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 0.032433354 0.000928832 0.006271388 2 1 -0.000775540 0.000257156 -0.000796320 3 1 0.001563583 -0.000063881 0.000310488 4 6 -0.000262778 -0.005139128 -0.001595710 5 1 0.000461736 -0.000111987 0.000087153 6 6 -0.032020258 0.004284643 -0.005697887 7 1 0.000002940 0.000128488 -0.000400628 8 1 -0.000569239 -0.000263578 0.000216945 9 6 -0.032450938 0.000773600 -0.006278820 10 1 0.000771833 0.000260904 0.000795353 11 1 -0.001562779 -0.000071835 -0.000310883 12 6 0.000285831 -0.005145145 0.001604890 13 1 -0.000459482 -0.000114656 -0.000085699 14 6 0.032012815 0.004412592 0.005697278 15 1 -0.000003355 0.000125370 0.000400565 16 1 0.000572275 -0.000261374 -0.000218113 ------------------------------------------------------------------- Cartesian Forces: Max 0.032450938 RMS 0.009580381 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.25699 # 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 1.094898 -1.194010 0.275162 2 1 0 0.779348 -1.264975 1.296264 3 1 0 1.340214 -2.127028 -0.197433 4 6 0 1.412020 -0.023534 -0.280892 5 1 0 1.816265 -0.004880 -1.277565 6 6 0 0.859529 1.225215 0.238665 7 1 0 0.843938 1.287681 1.317201 8 1 0 1.286446 2.121771 -0.187339 9 6 0 -1.089303 -1.198925 -0.275213 10 1 0 -0.773344 -1.268414 -1.296287 11 1 0 -1.330364 -2.133078 0.197330 12 6 0 -1.411949 -0.029953 0.280829 13 1 0 -1.816409 -0.013227 1.277448 14 6 0 -0.865197 1.221383 -0.238565 15 1 0 -0.849907 1.284130 -1.317089 16 1 0 -1.296164 2.115911 0.187626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071101 0.000000 3 H 1.074267 1.813515 0.000000 4 C 1.334082 2.104488 2.106374 0.000000 5 H 2.084553 3.047562 2.428337 1.075695 0.000000 6 C 2.430921 2.706657 3.414494 1.461013 2.174265 7 H 2.703260 2.553559 3.768374 2.143805 3.057604 8 H 3.353356 3.732060 4.249151 2.151012 2.447845 9 C 2.252482 2.442491 2.601918 2.763728 3.297390 10 H 2.442400 3.021951 2.532158 2.712300 2.881483 11 H 2.601885 2.532221 2.699603 3.492784 4.075024 12 C 2.763936 2.712595 3.492973 2.879301 3.584771 13 H 3.297656 2.881872 4.075254 3.584869 4.441225 14 C 3.152779 3.352941 4.009662 2.595636 3.126257 15 H 3.529690 3.997753 4.205503 2.810695 2.961686 16 H 4.084166 4.119128 5.010119 3.482957 4.041256 6 7 8 9 10 6 C 0.000000 7 H 1.080456 0.000000 8 H 1.080532 1.776277 0.000000 9 C 3.152534 3.529364 4.083984 0.000000 10 H 3.352691 3.997442 4.118962 1.071099 0.000000 11 H 4.009423 4.205151 5.009931 1.074267 1.813507 12 C 2.595541 2.810561 3.482877 1.334083 2.104494 13 H 3.126252 2.961653 4.041228 2.084543 3.047556 14 C 1.789537 2.312131 2.333000 2.430938 2.706714 15 H 2.312145 3.131870 2.557730 2.703401 2.553777 16 H 2.333014 2.557722 2.609694 3.353379 3.732157 11 12 13 14 15 11 H 0.000000 12 C 2.106363 0.000000 13 H 2.428306 1.075694 0.000000 14 C 3.414498 1.461010 2.174250 0.000000 15 H 3.768503 2.143839 3.057594 1.080456 0.000000 16 H 4.249138 2.151005 2.447773 1.080533 1.776280 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): 4.5762243 4.0113522 2.4574231 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 231.6432188960 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) = -231.640979590 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 7.95D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-14 2.19D-08. Inverted reduced A of dimension 318 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 0.033106283 0.000232554 0.006701356 2 1 -0.000472518 0.000166002 -0.000741786 3 1 0.002273958 -0.000066710 0.000510554 4 6 -0.000469829 -0.003721987 -0.001856812 5 1 0.000579860 0.000025770 0.000119598 6 6 -0.031421243 0.003533863 -0.006023884 7 1 -0.000370556 0.000078074 -0.000467132 8 1 -0.000839519 -0.000226215 0.000148748 9 6 -0.033118774 0.000074874 -0.006707649 10 1 0.000469738 0.000168456 0.000741024 11 1 -0.002273246 -0.000077920 -0.000511052 12 6 0.000486683 -0.003725861 0.001864978 13 1 -0.000578591 0.000022705 -0.000118389 14 6 0.031415334 0.003661991 0.006023202 15 1 0.000370483 0.000077148 0.000467054 16 1 0.000841937 -0.000222743 -0.000149810 ------------------------------------------------------------------- Cartesian Forces: Max 0.033118774 RMS 0.009580898 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= -0.0033198493 Current lowest Hessian eigenvalue = 0.0004362995 Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.57117 # 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 1.118668 -1.193912 0.279833 2 1 0 0.776098 -1.264107 1.291923 3 1 0 1.362326 -2.127481 -0.192370 4 6 0 1.411616 -0.025842 -0.282217 5 1 0 1.821657 -0.004030 -1.276444 6 6 0 0.837646 1.227404 0.234321 7 1 0 0.839732 1.288123 1.313931 8 1 0 1.278695 2.120508 -0.186486 9 6 0 -1.113081 -1.198940 -0.279888 10 1 0 -0.770113 -1.267528 -1.291950 11 1 0 -1.352471 -2.133639 0.192262 12 6 0 -1.411535 -0.032263 0.282160 13 1 0 -1.821794 -0.012405 1.276337 14 6 0 -0.843318 1.223663 -0.234221 15 1 0 -0.845700 1.284571 -1.313820 16 1 0 -1.288397 2.114681 0.186765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070797 0.000000 3 H 1.074195 1.814442 0.000000 4 C 1.328950 2.101215 2.104136 0.000000 5 H 2.081349 3.045898 2.428012 1.075684 0.000000 6 C 2.437995 2.707386 3.422369 1.472032 2.183373 7 H 2.703269 2.553118 3.769403 2.145051 3.056776 8 H 3.350887 3.727455 4.248816 2.152591 2.448771 9 C 2.300873 2.458420 2.645276 2.783929 3.321689 10 H 2.458336 3.011176 2.548704 2.705788 2.883390 11 H 2.645238 2.548754 2.741916 3.508293 4.094804 12 C 2.784126 2.706067 3.508478 2.879018 3.589369 13 H 3.321941 2.883755 4.095029 3.589459 4.448763 14 C 3.155679 3.337757 4.012079 2.578428 3.113767 15 H 3.541377 3.989472 4.216056 2.806575 2.962547 16 H 4.092604 4.110927 5.016573 3.477334 4.037617 6 7 8 9 10 6 C 0.000000 7 H 1.081318 0.000000 8 H 1.081313 1.771103 0.000000 9 C 3.155455 3.541076 4.092439 0.000000 10 H 3.337526 3.989182 4.110773 1.070795 0.000000 11 H 4.011857 4.215727 5.016399 1.074195 1.814435 12 C 2.578345 2.806452 3.477267 1.328951 2.101220 13 H 3.113767 2.962516 4.037598 2.081341 3.045894 14 C 1.745046 2.287703 2.304246 2.438004 2.707431 15 H 2.287720 3.121821 2.546120 2.703394 2.553312 16 H 2.304252 2.546101 2.594091 3.350908 3.727540 11 12 13 14 15 11 H 0.000000 12 C 2.104128 0.000000 13 H 2.427987 1.075683 0.000000 14 C 3.422368 1.472029 2.183361 0.000000 15 H 3.769517 2.145081 3.056766 1.081318 0.000000 16 H 4.248807 2.152587 2.448708 1.081313 1.771106 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): 4.5719065 3.9982397 2.4507974 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 231.5797758999 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) = -231.646986848 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= 1.72D-09 7.31D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.26D-08. Inverted reduced A of dimension 319 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 0.032126092 -0.000176773 0.006665627 2 1 -0.000107659 0.000041206 -0.000640513 3 1 0.002897506 -0.000026359 0.000683867 4 6 -0.000610326 -0.002297029 -0.001913487 5 1 0.000656099 0.000174117 0.000153981 6 6 -0.028290652 0.002471094 -0.005725070 7 1 -0.000642125 0.000015314 -0.000473228 8 1 -0.001005015 -0.000176641 0.000086845 9 6 -0.032135141 -0.000329351 -0.006670887 10 1 0.000105865 0.000041999 0.000639886 11 1 -0.002897133 -0.000040402 -0.000684425 12 6 0.000621045 -0.002299307 0.001920646 13 1 -0.000655759 0.000170794 -0.000152965 14 6 0.028287956 0.002587697 0.005724427 15 1 0.000642455 0.000016025 0.000473149 16 1 0.001006792 -0.000172383 -0.000087853 ------------------------------------------------------------------- Cartesian Forces: Max 0.032135141 RMS 0.008984161 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.88533 # 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 1.143092 -1.194048 0.284735 2 1 0 0.776062 -1.264323 1.288007 3 1 0 1.391264 -2.127393 -0.185550 4 6 0 1.411139 -0.027249 -0.283633 5 1 0 1.827991 -0.001836 -1.274947 6 6 0 0.817245 1.228897 0.230109 7 1 0 0.833348 1.287972 1.310378 8 1 0 1.269414 2.119449 -0.185970 9 6 0 -1.137511 -1.199192 -0.284793 10 1 0 -0.770090 -1.267741 -1.288039 11 1 0 -1.381408 -2.133691 0.185436 12 6 0 -1.411051 -0.033672 0.283581 13 1 0 -1.828128 -0.010242 1.274849 14 6 0 -0.822917 1.225240 -0.230009 15 1 0 -0.839311 1.284431 -1.310267 16 1 0 -1.279104 2.113661 0.186239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070609 0.000000 3 H 1.074192 1.815139 0.000000 4 C 1.325259 2.098505 2.102527 0.000000 5 H 2.079198 3.044530 2.428068 1.075693 0.000000 6 C 2.445368 2.708689 3.430300 1.481400 2.191234 7 H 2.703389 2.553037 3.770118 2.145814 3.055622 8 H 3.349147 3.723697 4.248590 2.153587 2.449026 9 C 2.350646 2.477843 2.695572 2.805186 3.347876 10 H 2.477763 3.004431 2.574089 2.702853 2.890106 11 H 2.695531 2.574129 2.797388 3.529227 4.120409 12 C 2.805373 2.703116 3.529408 2.878633 3.594637 13 H 3.348115 2.890450 4.120628 3.594719 4.457436 14 C 3.159606 3.325512 4.018050 2.561759 3.102406 15 H 3.552015 3.982035 4.228593 2.799823 2.961457 16 H 4.100936 4.104677 5.025498 3.470113 4.032918 6 7 8 9 10 6 C 0.000000 7 H 1.082003 0.000000 8 H 1.081971 1.766511 0.000000 9 C 3.159401 3.551738 4.100785 0.000000 10 H 3.325298 3.981765 4.104533 1.070607 0.000000 11 H 4.017844 4.228288 5.025336 1.074192 1.815133 12 C 2.561687 2.799711 3.470058 1.325259 2.098510 13 H 3.102410 2.961431 4.032908 2.079192 3.044526 14 C 1.703482 2.262728 2.275830 2.445372 2.708722 15 H 2.262746 3.108952 2.531408 2.703499 2.553208 16 H 2.275831 2.531383 2.575562 3.349167 3.723771 11 12 13 14 15 11 H 0.000000 12 C 2.102521 0.000000 13 H 2.428048 1.075693 0.000000 14 C 3.430295 1.481396 2.191224 0.000000 15 H 3.770220 2.145840 3.055611 1.082003 0.000000 16 H 4.248584 2.153584 2.448972 1.081971 1.766514 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): 4.5685795 3.9793352 2.4423932 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 231.4874106596 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) = -231.652561154 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. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 2.62D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030164769 -0.000259928 0.006257043 2 1 0.000249494 -0.000090387 -0.000518997 3 1 0.003349734 0.000061200 0.000803131 4 6 -0.000567798 -0.001140586 -0.001785353 5 1 0.000688622 0.000303289 0.000184786 6 6 -0.023382874 0.001341563 -0.004860806 7 1 -0.000753006 -0.000052324 -0.000417189 8 1 -0.001015710 -0.000131621 0.000053578 9 6 -0.030172125 -0.000402898 -0.006261393 10 1 -0.000250346 -0.000091276 0.000518476 11 1 -0.003349941 0.000045134 -0.000803701 12 6 0.000573674 -0.001142293 0.001791514 13 1 -0.000689061 0.000299876 -0.000183929 14 6 0.023383887 0.001438294 0.004860272 15 1 0.000753739 -0.000050767 0.000417108 16 1 0.001016943 -0.000127277 -0.000054539 ------------------------------------------------------------------- Cartesian Forces: Max 0.030172125 RMS 0.008013537 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 2.19944 # 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 1.168477 -1.194197 0.289800 2 1 0 0.779586 -1.265806 1.284612 3 1 0 1.427365 -2.126375 -0.177109 4 6 0 1.410761 -0.027910 -0.285059 5 1 0 1.835246 0.001750 -1.273035 6 6 0 0.799159 1.229627 0.226344 7 1 0 0.825834 1.287082 1.307006 8 1 0 1.259642 2.118527 -0.185498 9 6 0 -1.162902 -1.199462 -0.289863 10 1 0 -0.773618 -1.269238 -1.284648 11 1 0 -1.417513 -2.132845 0.176990 12 6 0 -1.410669 -0.034334 0.285012 13 1 0 -1.835390 -0.006692 1.272944 14 6 0 -0.804829 1.226045 -0.226245 15 1 0 -0.831788 1.283556 -1.306897 16 1 0 -1.269322 2.112781 0.185759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070521 0.000000 3 H 1.074236 1.815716 0.000000 4 C 1.322646 2.096339 2.101305 0.000000 5 H 2.077817 3.043465 2.428237 1.075716 0.000000 6 C 2.452621 2.710628 3.438047 1.488956 2.197566 7 H 2.703490 2.553405 3.770427 2.146162 3.054113 8 H 3.347889 3.720939 4.248222 2.154052 2.448428 9 C 2.402367 2.501326 2.753428 2.827773 3.376156 10 H 2.501251 3.002258 2.608765 2.703995 2.902020 11 H 2.753385 2.608798 2.866838 3.555753 4.152049 12 C 2.827950 2.704245 3.555928 2.878453 3.600663 13 H 3.376382 2.902344 4.152262 3.600739 4.467175 14 C 3.165092 3.316983 4.027880 2.546507 3.092679 15 H 3.562270 3.976392 4.243562 2.791616 2.959264 16 H 4.109719 4.101262 5.037284 3.462235 4.027763 6 7 8 9 10 6 C 0.000000 7 H 1.082518 0.000000 8 H 1.082498 1.762686 0.000000 9 C 3.164905 3.562016 4.109582 0.000000 10 H 3.316783 3.976140 4.101126 1.070518 0.000000 11 H 4.027690 4.243282 5.037134 1.074236 1.815711 12 C 2.546444 2.791515 3.462189 1.322646 2.096343 13 H 3.092686 2.959244 4.027758 2.077812 3.043462 14 C 1.666621 2.239117 2.249494 2.452620 2.710651 15 H 2.239134 3.095192 2.515709 2.703586 2.553554 16 H 2.249493 2.515681 2.556076 3.347908 3.721004 11 12 13 14 15 11 H 0.000000 12 C 2.101301 0.000000 13 H 2.428222 1.075715 0.000000 14 C 3.438040 1.488953 2.197559 0.000000 15 H 3.770516 2.146185 3.054102 1.082517 0.000000 16 H 4.248220 2.154050 2.448381 1.082498 1.762688 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): 4.5669298 3.9524024 2.4316243 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 231.3453277861 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) = -231.657537367 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-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. 25 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= 2.29D-14 2.69D-08. Inverted reduced A of dimension 316 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 0.027678800 -0.000109341 0.005585865 2 1 0.000557051 -0.000204901 -0.000395808 3 1 0.003578233 0.000187346 0.000856124 4 6 -0.000245920 -0.000338985 -0.001521726 5 1 0.000682206 0.000393693 0.000204616 6 6 -0.017557669 0.000331407 -0.003605009 7 1 -0.000708434 -0.000119248 -0.000315353 8 1 -0.000875603 -0.000100716 0.000056812 9 6 -0.027685714 -0.000240280 -0.005589421 10 1 -0.000557101 -0.000207279 0.000395376 11 1 -0.003579199 0.000170310 -0.000856663 12 6 0.000248569 -0.000341543 0.001526906 13 1 -0.000683211 0.000390348 -0.000203896 14 6 0.017562025 0.000403750 0.003604615 15 1 0.000709522 -0.000117592 0.000315272 16 1 0.000876446 -0.000096970 -0.000057709 ------------------------------------------------------------------- Cartesian Forces: Max 0.027685714 RMS 0.006885019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.51345 # 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 1.195006 -1.194173 0.294926 2 1 0 0.786984 -1.268628 1.281830 3 1 0 1.470314 -2.124009 -0.167385 4 6 0 1.410805 -0.027976 -0.286405 5 1 0 1.843354 0.006648 -1.270745 6 6 0 0.784293 1.229567 0.223376 7 1 0 0.818363 1.285276 1.304285 8 1 0 1.250664 2.117631 -0.184680 9 6 0 -1.189438 -1.199563 -0.294992 10 1 0 -0.781014 -1.272092 -1.281870 11 1 0 -1.460475 -2.130683 0.167259 12 6 0 -1.410712 -0.034404 0.286363 13 1 0 -1.843512 -0.001834 1.270662 14 6 0 -0.789957 1.226045 -0.223277 15 1 0 -0.824302 1.281768 -1.304177 16 1 0 -1.260336 2.111923 0.184930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070516 0.000000 3 H 1.074301 1.816271 0.000000 4 C 1.320807 2.094691 2.100253 0.000000 5 H 2.076934 3.042677 2.428222 1.075743 0.000000 6 C 2.459334 2.713173 3.445257 1.494593 2.202167 7 H 2.703393 2.554196 3.770157 2.146140 3.052258 8 H 3.346815 3.719193 4.247359 2.153978 2.446849 9 C 2.456340 2.529304 2.818717 2.852009 3.406592 10 H 2.529231 3.005193 2.652606 2.709768 2.919350 11 H 2.818675 2.652636 2.949840 3.587679 4.189430 12 C 2.852175 2.710005 3.587847 2.879073 3.607661 13 H 3.406805 2.919657 4.189636 3.607731 4.477924 14 C 3.172707 3.312927 4.041635 2.533754 3.085198 15 H 3.572817 3.973436 4.261089 2.783342 2.956931 16 H 4.119597 4.101564 5.052098 3.454898 4.022943 6 7 8 9 10 6 C 0.000000 7 H 1.082880 0.000000 8 H 1.082899 1.759749 0.000000 9 C 3.172537 3.572588 4.119471 0.000000 10 H 3.312740 3.973202 4.101434 1.070513 0.000000 11 H 4.041462 4.260835 5.051961 1.074301 1.816266 12 C 2.533700 2.783253 3.454860 1.320807 2.094695 13 H 3.085209 2.956918 4.022944 2.076930 3.042676 14 C 1.636391 2.218930 2.227229 2.459330 2.713188 15 H 2.218946 3.082602 2.501485 2.703476 2.554324 16 H 2.227227 2.501458 2.538064 3.346833 3.719249 11 12 13 14 15 11 H 0.000000 12 C 2.100250 0.000000 13 H 2.428212 1.075742 0.000000 14 C 3.445249 1.494591 2.202162 0.000000 15 H 3.770234 2.146160 3.052248 1.082880 0.000000 16 H 4.247361 2.153978 2.446809 1.082898 1.759751 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): 4.5675222 3.9153224 2.4178607 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 231.1266210842 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) = -231.661869493 A.U. after 11 cycles Convg = 0.1848D-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= 3.60D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.56D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024977818 0.000137998 0.004763618 2 1 0.000792971 -0.000284301 -0.000281950 3 1 0.003565920 0.000328680 0.000843134 4 6 0.000377041 0.000129428 -0.001183517 5 1 0.000646513 0.000437028 0.000207299 6 6 -0.011857249 -0.000438440 -0.002244124 7 1 -0.000564291 -0.000179072 -0.000196515 8 1 -0.000642678 -0.000084181 0.000090022 9 6 -0.024984858 0.000020077 -0.004766486 10 1 -0.000792436 -0.000287850 0.000281595 11 1 -0.003567689 0.000311807 -0.000843611 12 6 -0.000376176 0.000124532 0.001187758 13 1 -0.000647846 0.000433875 -0.000206702 14 6 0.011864035 -0.000390322 0.002243866 15 1 0.000565646 -0.000177804 0.000196439 16 1 0.000643280 -0.000081457 -0.000090826 ------------------------------------------------------------------- Cartesian Forces: Max 0.024984858 RMS 0.005809561 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 2.82734 # 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 1.222538 -1.193857 0.299944 2 1 0 0.798358 -1.272652 1.279740 3 1 0 1.518605 -2.120033 -0.156987 4 6 0 1.411708 -0.027606 -0.287575 5 1 0 1.852149 0.012599 -1.268224 6 6 0 0.773197 1.228762 0.221451 7 1 0 0.811898 1.282436 1.302549 8 1 0 1.243571 2.116667 -0.183124 9 6 0 -1.216979 -1.199377 -0.300013 10 1 0 -0.792379 -1.276168 -1.279784 11 1 0 -1.508789 -2.126934 0.156855 12 6 0 -1.411615 -0.034041 0.287538 13 1 0 -1.852325 0.004075 1.268147 14 6 0 -0.778853 1.225285 -0.221353 15 1 0 -0.817817 1.278941 -1.302442 16 1 0 -1.253236 2.110989 0.183364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070578 0.000000 3 H 1.074357 1.816863 0.000000 4 C 1.319510 2.093518 2.099221 0.000000 5 H 2.076318 3.042115 2.427801 1.075767 0.000000 6 C 2.465188 2.716189 3.451561 1.498421 2.205067 7 H 2.702937 2.555226 3.769147 2.145805 3.050161 8 H 3.345649 3.718289 4.245698 2.153389 2.444362 9 C 2.512214 2.561751 2.889893 2.878055 3.438875 10 H 2.561680 3.013572 2.704335 2.720549 2.941867 11 H 2.889853 2.704365 3.043625 3.624086 4.231353 12 C 2.878209 2.720772 3.624244 2.881310 3.615898 13 H 3.439075 2.942156 4.231549 3.615963 4.489585 14 C 3.182698 3.313694 4.058769 2.524417 3.080376 15 H 3.584051 3.973703 4.280649 2.776293 2.955251 16 H 4.130987 4.106106 5.069564 3.449247 4.019174 6 7 8 9 10 6 C 0.000000 7 H 1.083121 0.000000 8 H 1.083193 1.757700 0.000000 9 C 3.182544 3.583845 4.130873 0.000000 10 H 3.313519 3.973488 4.105981 1.070576 0.000000 11 H 4.058612 4.280421 5.069439 1.074357 1.816859 12 C 2.524370 2.776215 3.449214 1.319510 2.093521 13 H 3.080389 2.955245 4.019180 2.076316 3.042114 14 C 1.613985 2.203641 2.210480 2.465183 2.716197 15 H 2.203655 3.072778 2.490778 2.703008 2.555336 16 H 2.210477 2.490754 2.523568 3.345667 3.718336 11 12 13 14 15 11 H 0.000000 12 C 2.099219 0.000000 13 H 2.427794 1.075767 0.000000 14 C 3.451553 1.498419 2.205064 0.000000 15 H 3.769214 2.145822 3.050151 1.083121 0.000000 16 H 4.245703 2.153390 2.444330 1.083193 1.757702 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): 4.5706586 3.8673845 2.4008168 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 230.8117809307 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) = -231.665612316 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-14 2.37D-08. Inverted reduced A of dimension 315 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 0.022287261 0.000367461 0.003902998 2 1 0.000948403 -0.000320225 -0.000184691 3 1 0.003344524 0.000449204 0.000774647 4 6 0.001196799 0.000351317 -0.000834617 5 1 0.000594708 0.000438127 0.000191798 6 6 -0.007273740 -0.000932548 -0.001083637 7 1 -0.000399648 -0.000224854 -0.000092160 8 1 -0.000406081 -0.000075884 0.000136472 9 6 -0.022294445 0.000262467 -0.003905275 10 1 -0.000947535 -0.000324569 0.000184406 11 1 -0.003346955 0.000433473 -0.000775048 12 6 -0.001196730 0.000343095 0.000837997 13 1 -0.000596158 0.000435235 -0.000191312 14 6 0.007281890 -0.000903994 0.001083484 15 1 0.000401163 -0.000224096 0.000092095 16 1 0.000406545 -0.000074209 -0.000137157 ------------------------------------------------------------------- Cartesian Forces: Max 0.022294445 RMS 0.004930683 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 3.14123 # 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 1.250671 -1.193215 0.304663 2 1 0 0.813412 -1.277519 1.278362 3 1 0 1.569762 -2.114499 -0.146671 4 6 0 1.413856 -0.026941 -0.288494 5 1 0 1.861400 0.019236 -1.265683 6 6 0 0.765589 1.227328 0.220571 7 1 0 0.806767 1.278572 1.301857 8 1 0 1.238666 2.115614 -0.180589 9 6 0 -1.245122 -1.198868 -0.304734 10 1 0 -0.807420 -1.281104 -1.278409 11 1 0 -1.559978 -2.121640 0.146533 12 6 0 -1.413763 -0.033390 0.288461 13 1 0 -1.861598 0.010667 1.265613 14 6 0 -0.771234 1.223880 -0.220473 15 1 0 -0.812661 1.275085 -1.301751 16 1 0 -1.248326 2.109956 0.180819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070697 0.000000 3 H 1.074376 1.817503 0.000000 4 C 1.318582 2.092729 2.098170 0.000000 5 H 2.075816 3.041713 2.426946 1.075790 0.000000 6 C 2.470102 2.719461 3.456786 1.500863 2.206635 7 H 2.702070 2.556208 3.767403 2.145260 3.048022 8 H 3.344244 3.717893 4.243187 2.152412 2.441316 9 C 2.569121 2.598065 2.964277 2.905829 3.472417 10 H 2.597996 3.027241 2.761589 2.736224 2.968779 11 H 2.964241 2.761622 3.143452 3.663427 4.275925 12 C 2.905971 2.736435 3.663575 2.885888 3.625579 13 H 3.472604 2.969052 4.276110 3.625640 4.502027 14 C 3.194717 3.318826 4.078049 2.518690 3.078049 15 H 3.595888 3.977045 4.301096 2.771162 2.954498 16 H 4.143823 4.114651 5.088702 3.445838 4.016699 6 7 8 9 10 6 C 0.000000 7 H 1.083283 0.000000 8 H 1.083413 1.756366 0.000000 9 C 3.194578 3.595704 4.143719 0.000000 10 H 3.318664 3.976847 4.114532 1.070695 0.000000 11 H 4.077908 4.300895 5.088589 1.074377 1.817499 12 C 2.518649 2.771095 3.445810 1.318582 2.092731 13 H 3.078066 2.954499 4.016708 2.075815 3.041712 14 C 1.598861 2.193300 2.199200 2.470097 2.719464 15 H 2.193312 3.066160 2.484238 2.702130 2.556301 16 H 2.199197 2.484217 2.513121 3.344262 3.717934 11 12 13 14 15 11 H 0.000000 12 C 2.098169 0.000000 13 H 2.426943 1.075790 0.000000 14 C 3.456778 1.500861 2.206633 0.000000 15 H 3.767460 2.145275 3.048012 1.083283 0.000000 16 H 4.243196 2.152414 2.441290 1.083413 1.756368 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): 4.5763001 3.8101198 2.3808415 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 230.4034812536 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) = -231.668865564 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 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.15D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019755855 0.000530016 0.003101622 2 1 0.001027368 -0.000317743 -0.000109464 3 1 0.002993316 0.000518287 0.000669308 4 6 0.002010862 0.000439422 -0.000527310 5 1 0.000538606 0.000413224 0.000164239 6 6 -0.004237454 -0.001206478 -0.000279920 7 1 -0.000274033 -0.000253226 -0.000019847 8 1 -0.000234210 -0.000069073 0.000179339 9 6 -0.019762968 0.000437135 -0.003103401 10 1 -0.001026388 -0.000322511 0.000109240 11 1 -0.002996118 0.000504292 -0.000669635 12 6 -0.002011132 0.000427833 0.000529945 13 1 -0.000540040 0.000410613 -0.000163852 14 6 0.004246141 -0.001190798 0.000279835 15 1 0.000275606 -0.000252830 0.000019798 16 1 0.000234587 -0.000068164 -0.000179896 ------------------------------------------------------------------- Cartesian Forces: Max 0.019762968 RMS 0.004261659 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 3.45523 # 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 1.279039 -1.192276 0.308952 2 1 0 0.831572 -1.282803 1.277622 3 1 0 1.621472 -2.107729 -0.137055 4 6 0 1.417416 -0.026070 -0.289138 5 1 0 1.870918 0.026280 -1.263293 6 6 0 0.760520 1.225376 0.220545 7 1 0 0.802640 1.273788 1.302042 8 1 0 1.235426 2.114522 -0.177012 9 6 0 -1.273501 -1.198061 -0.309026 10 1 0 -0.825564 -1.286473 -1.277672 11 1 0 -1.611727 -2.115111 0.136911 12 6 0 -1.417324 -0.032538 0.289108 13 1 0 -1.871141 0.017665 1.263228 14 6 0 -0.766151 1.221946 -0.220447 15 1 0 -0.808505 1.270306 -1.301937 16 1 0 -1.245080 2.108876 0.177233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070861 0.000000 3 H 1.074354 1.818173 0.000000 4 C 1.317913 2.092206 2.097158 0.000000 5 H 2.075368 3.041412 2.425826 1.075817 0.000000 6 C 2.474210 2.722760 3.461027 1.502467 2.207394 7 H 2.700861 2.556871 3.765122 2.144629 3.046053 8 H 3.342600 3.717644 4.240051 2.151238 2.438157 9 C 2.626288 2.637416 3.039398 2.935130 3.506709 10 H 2.637347 3.045593 2.821959 2.756224 2.999090 11 H 3.039367 2.821997 3.244794 3.704229 4.321452 12 C 2.935262 2.756421 3.704365 2.893123 3.636749 13 H 3.506884 2.999347 4.321625 3.636806 4.515129 14 C 3.208042 3.327266 4.098101 2.515994 3.077544 15 H 3.607923 3.982756 4.321210 2.767865 2.954387 16 H 4.157659 4.126358 5.108391 3.444471 4.015192 6 7 8 9 10 6 C 0.000000 7 H 1.083399 0.000000 8 H 1.083590 1.755488 0.000000 9 C 3.207917 3.607761 4.157565 0.000000 10 H 3.327116 3.982575 4.126245 1.070859 0.000000 11 H 4.097976 4.321034 5.108290 1.074354 1.818169 12 C 2.515959 2.767808 3.444447 1.317913 2.092207 13 H 3.077563 2.954396 4.015204 2.075367 3.041411 14 C 1.589091 2.186724 2.192006 2.474204 2.722760 15 H 2.186735 3.062108 2.481091 2.700913 2.556950 16 H 2.192003 2.481073 2.505680 3.342617 3.717679 11 12 13 14 15 11 H 0.000000 12 C 2.097157 0.000000 13 H 2.425824 1.075817 0.000000 14 C 3.461019 1.502465 2.207394 0.000000 15 H 3.765169 2.144641 3.046043 1.083399 0.000000 16 H 4.240062 2.151241 2.438135 1.083590 1.755489 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): 4.5842303 3.7463824 2.3587102 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 229.9239705790 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) = -231.671717287 A.U. after 10 cycles Convg = 0.8824D-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. 23 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 1.99D-08. Inverted reduced A of dimension 314 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 0.017447582 0.000632888 0.002412139 2 1 0.001045250 -0.000291431 -0.000057370 3 1 0.002599950 0.000532785 0.000549480 4 6 0.002640312 0.000478907 -0.000286158 5 1 0.000483375 0.000379827 0.000133813 6 6 -0.002507986 -0.001351691 0.000206639 7 1 -0.000202472 -0.000267063 0.000022887 8 1 -0.000139845 -0.000061171 0.000211215 9 6 -0.017454443 0.000551003 -0.002413507 10 1 -0.001044300 -0.000296321 0.000057196 11 1 -0.002602822 0.000520699 -0.000549740 12 6 -0.002640828 0.000464746 0.000288177 13 1 -0.000484738 0.000377494 -0.000133509 14 6 0.002516772 -0.001343178 -0.000206687 15 1 0.000204037 -0.000266813 -0.000022923 16 1 0.000140157 -0.000060681 -0.000211651 ------------------------------------------------------------------- Cartesian Forces: Max 0.017454443 RMS 0.003737559 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 3.76938 # 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 1.307440 -1.191073 0.312757 2 1 0 0.852239 -1.288183 1.277395 3 1 0 1.672305 -2.100084 -0.128495 4 6 0 1.422322 -0.025017 -0.289521 5 1 0 1.880560 0.033627 -1.261135 6 6 0 0.756996 1.222965 0.221173 7 1 0 0.798937 1.268168 1.302909 8 1 0 1.233066 2.113448 -0.172403 9 6 0 -1.301913 -1.196993 -0.312833 10 1 0 -0.846213 -1.291949 -1.277448 11 1 0 -1.662603 -2.107703 0.128347 12 6 0 -1.422233 -0.031511 0.289494 13 1 0 -1.880810 0.024966 1.261076 14 6 0 -0.762612 1.219547 -0.221075 15 1 0 -0.804770 1.264691 -1.302805 16 1 0 -1.242715 2.107810 0.172617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071058 0.000000 3 H 1.074304 1.818850 0.000000 4 C 1.317430 2.091843 2.096264 0.000000 5 H 2.074969 3.041178 2.424659 1.075852 0.000000 6 C 2.477692 2.725902 3.464494 1.503638 2.207750 7 H 2.699416 2.557034 3.762554 2.144008 3.044392 8 H 3.340774 3.717262 4.236592 2.150016 2.435208 9 C 2.683305 2.679088 3.113764 2.965726 3.541446 10 H 2.679020 3.067894 2.883766 2.779814 3.031949 11 H 3.113740 2.883809 3.344793 3.745525 4.366917 12 C 2.965846 2.779999 3.745647 2.902893 3.649265 13 H 3.541610 3.032191 4.367078 3.649319 4.528745 14 C 3.221984 3.337943 4.117929 2.515464 3.078066 15 H 3.619703 3.990022 4.340117 2.765869 2.954362 16 H 4.171998 4.140307 5.127805 3.444553 4.014066 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083746 1.754854 0.000000 9 C 3.221873 3.619560 4.171913 0.000000 10 H 3.337805 3.989857 4.140200 1.071056 0.000000 11 H 4.117818 4.339963 5.127716 1.074304 1.818847 12 C 2.515435 2.765822 3.444533 1.317430 2.091844 13 H 3.078087 2.954377 4.014081 2.074968 3.041177 14 C 1.582657 2.182505 2.187272 2.477686 2.725899 15 H 2.182513 3.059679 2.480116 2.699460 2.557102 16 H 2.187270 2.480101 2.499712 3.340792 3.717293 11 12 13 14 15 11 H 0.000000 12 C 2.096264 0.000000 13 H 2.424658 1.075851 0.000000 14 C 3.464487 1.503637 2.207751 0.000000 15 H 3.762594 2.144018 3.044383 1.083492 0.000000 16 H 4.236605 2.150019 2.435190 1.083745 1.754855 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): 4.5942795 3.6789113 2.3352327 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 229.4005515730 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) = -231.674228412 A.U. after 10 cycles Convg = 0.8189D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.86D-08. Inverted reduced A of dimension 314 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 0.015370573 0.000697283 0.001842988 2 1 0.001021500 -0.000255728 -0.000024420 3 1 0.002223074 0.000511168 0.000433357 4 6 0.003011074 0.000506322 -0.000110357 5 1 0.000428649 0.000347708 0.000106471 6 6 -0.001598924 -0.001431298 0.000495760 7 1 -0.000170877 -0.000272493 0.000047134 8 1 -0.000098720 -0.000053339 0.000233693 9 6 -0.015377091 0.000625253 -0.001844025 10 1 -0.001020650 -0.000260529 0.000024283 11 1 -0.002225818 0.000500886 -0.000433558 12 6 -0.003011862 0.000490741 0.000111881 13 1 -0.000429934 0.000345647 -0.000106235 14 6 0.001607620 -0.001426363 -0.000495788 15 1 0.000172402 -0.000272235 -0.000047159 16 1 0.000098982 -0.000053024 -0.000234025 ------------------------------------------------------------------- Cartesian Forces: Max 0.015377091 RMS 0.003300066 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.08360 # 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 1.335781 -1.189632 0.316069 2 1 0 0.874934 -1.293485 1.277560 3 1 0 1.721621 -2.091831 -0.121152 4 6 0 1.428366 -0.023777 -0.289673 5 1 0 1.890167 0.041287 -1.259236 6 6 0 0.754319 1.220113 0.222346 7 1 0 0.795157 1.261720 1.304348 8 1 0 1.231005 2.112419 -0.166729 9 6 0 -1.330267 -1.195684 -0.316147 10 1 0 -0.868890 -1.297358 -1.277616 11 1 0 -1.711966 -2.099678 0.121000 12 6 0 -1.428279 -0.030301 0.289649 13 1 0 -1.890445 0.032579 1.259182 14 6 0 -0.759918 1.216703 -0.222248 15 1 0 -0.800955 1.258249 -1.304245 16 1 0 -1.240649 2.106788 0.166936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071275 0.000000 3 H 1.074243 1.819514 0.000000 4 C 1.317085 2.091570 2.095530 0.000000 5 H 2.074630 3.040995 2.423600 1.075893 0.000000 6 C 2.480676 2.728772 3.467367 1.504581 2.207910 7 H 2.697794 2.556590 3.759878 2.143446 3.043101 8 H 3.338804 3.716576 4.233025 2.148813 2.432623 9 C 2.739990 2.722568 3.186710 2.997352 3.576410 10 H 2.722501 3.093519 2.946072 2.806319 3.066709 11 H 3.186691 2.946121 3.442124 3.786780 4.411819 12 C 2.997462 2.806491 3.786890 2.914803 3.662821 13 H 3.576562 3.066937 4.411967 3.662872 4.542635 14 C 3.236076 3.350105 4.136985 2.516331 3.078944 15 H 3.630864 3.998208 4.357308 2.764564 2.953838 16 H 4.186480 4.155843 5.146497 3.445495 4.012763 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083891 1.754343 0.000000 9 C 3.235977 3.630738 4.186405 0.000000 10 H 3.349978 3.998058 4.155744 1.071274 0.000000 11 H 4.136889 4.357175 5.146419 1.074243 1.819511 12 C 2.516307 2.764525 3.445479 1.317085 2.091571 13 H 3.078967 2.953859 4.012780 2.074631 3.040995 14 C 1.578160 2.179628 2.183842 2.480670 2.728768 15 H 2.179635 3.058160 2.480406 2.697831 2.556648 16 H 2.183841 2.480394 2.494081 3.338821 3.716604 11 12 13 14 15 11 H 0.000000 12 C 2.095530 0.000000 13 H 2.423600 1.075892 0.000000 14 C 3.467362 1.504580 2.207911 0.000000 15 H 3.759912 2.143454 3.043092 1.083572 0.000000 16 H 4.233038 2.148817 2.432607 1.083890 1.754344 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): 4.6063659 3.6097489 2.3110633 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 228.8560158608 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) = -231.676442371 A.U. after 10 cycles Convg = 0.7650D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.88D-08. Inverted reduced A of dimension 314 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 0.013512989 0.000736065 0.001381963 2 1 0.000973281 -0.000219633 -0.000004708 3 1 0.001888127 0.000473029 0.000330454 4 6 0.003138001 0.000527388 0.000012637 5 1 0.000372737 0.000319104 0.000083645 6 6 -0.001123399 -0.001469149 0.000684923 7 1 -0.000161084 -0.000274449 0.000061834 8 1 -0.000083168 -0.000047164 0.000251115 9 6 -0.013519126 0.000672828 -0.001382737 10 1 -0.000972549 -0.000224218 0.000004599 11 1 -0.001890647 0.000464332 -0.000330604 12 6 -0.003139069 0.000511479 -0.000011501 13 1 -0.000373945 0.000317318 -0.000083462 14 6 0.001131890 -0.001465913 -0.000684944 15 1 0.000162565 -0.000274113 -0.000061851 16 1 0.000083396 -0.000046905 -0.000251364 ------------------------------------------------------------------- Cartesian Forces: Max 0.013519126 RMS 0.002918522 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.39786 # 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 1.364016 -1.187964 0.318899 2 1 0 0.899327 -1.298642 1.278032 3 1 0 1.769233 -2.083125 -0.115088 4 6 0 1.435281 -0.022337 -0.289627 5 1 0 1.899523 0.049293 -1.257611 6 6 0 0.752081 1.216830 0.224039 7 1 0 0.790952 1.254380 1.306335 8 1 0 1.228955 2.111433 -0.159882 9 6 0 -1.358515 -1.194149 -0.318979 10 1 0 -0.893267 -1.302630 -1.278090 11 1 0 -1.759627 -2.091193 0.114932 12 6 0 -1.435198 -0.028896 0.289605 13 1 0 -1.899831 0.040540 1.257561 14 6 0 -0.757662 1.213426 -0.223941 15 1 0 -0.796712 1.250919 -1.306232 16 1 0 -1.238594 2.105809 0.160083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071504 0.000000 3 H 1.074178 1.820146 0.000000 4 C 1.316840 2.091352 2.094954 0.000000 5 H 2.074357 3.040856 2.422714 1.075939 0.000000 6 C 2.483244 2.731333 3.469771 1.505374 2.207952 7 H 2.696011 2.555478 3.757182 2.142956 3.042200 8 H 3.336690 3.715490 4.229448 2.147646 2.430451 9 C 2.796266 2.767529 3.258014 3.029736 3.611369 10 H 2.767463 3.122046 3.008430 2.835197 3.102868 11 H 3.258001 3.008484 3.536358 3.827697 4.455887 12 C 3.029835 2.835358 3.827794 2.928344 3.677003 13 H 3.611510 3.103082 4.456024 3.677052 4.556452 14 C 3.250057 3.363335 4.155032 2.518020 3.079660 15 H 3.641147 4.006898 4.372499 2.763414 2.952279 16 H 4.200922 4.172626 5.164292 3.446861 4.010847 6 7 8 9 10 6 C 0.000000 7 H 1.083644 0.000000 8 H 1.084029 1.753903 0.000000 9 C 3.249970 3.641037 4.200856 0.000000 10 H 3.363219 4.006763 4.172534 1.071503 0.000000 11 H 4.154949 4.372385 5.164224 1.074178 1.820144 12 C 2.518000 2.763382 3.446848 1.316841 2.091353 13 H 3.079686 2.952304 4.010866 2.074357 3.040856 14 C 1.574808 2.177528 2.181093 2.483239 2.731329 15 H 2.177533 3.057155 2.481518 2.696043 2.555529 16 H 2.181092 2.481508 2.488214 3.336706 3.715515 11 12 13 14 15 11 H 0.000000 12 C 2.094954 0.000000 13 H 2.422714 1.075939 0.000000 14 C 3.469766 1.505373 2.207954 0.000000 15 H 3.757210 2.142962 3.042191 1.083644 0.000000 16 H 4.229461 2.147649 2.430438 1.084029 1.753904 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): 4.6204206 3.5402868 2.2866778 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 228.3063822819 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) = -231.678393990 A.U. after 10 cycles Convg = 0.7203D-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= 6.58D-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. 23 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= 1.24D-14 1.89D-08. Inverted reduced A of dimension 314 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 0.011858982 0.000754719 0.001012318 2 1 0.000913139 -0.000187012 0.000006813 3 1 0.001600002 0.000430171 0.000243294 4 6 0.003075949 0.000538310 0.000097462 5 1 0.000315050 0.000293039 0.000064610 6 6 -0.000861736 -0.001470585 0.000825908 7 1 -0.000161152 -0.000275078 0.000071437 8 1 -0.000076461 -0.000043140 0.000266285 9 6 -0.011864715 0.000699305 -0.001012890 10 1 -0.000912520 -0.000191315 -0.000006902 11 1 -0.001602268 0.000422825 -0.000243401 12 6 -0.003077256 0.000522917 -0.000096618 13 1 -0.000316181 0.000291531 -0.000064466 14 6 0.000869910 -0.001468148 -0.000825930 15 1 0.000162591 -0.000274645 -0.000071449 16 1 0.000076667 -0.000042894 -0.000266470 ------------------------------------------------------------------- Cartesian Forces: Max 0.011864715 RMS 0.002579196 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.71213 # 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 1.392121 -1.186082 0.321268 2 1 0 0.925224 -1.303645 1.278768 3 1 0 1.815146 -2.074054 -0.110331 4 6 0 1.442797 -0.020696 -0.289403 5 1 0 1.908361 0.057659 -1.256287 6 6 0 0.750055 1.213138 0.226281 7 1 0 0.786089 1.246059 1.308892 8 1 0 1.226828 2.110479 -0.151707 9 6 0 -1.386634 -1.192398 -0.321349 10 1 0 -0.919146 -1.307755 -1.278828 11 1 0 -1.805590 -2.082333 0.110173 12 6 0 -1.442719 -0.027292 0.289383 13 1 0 -1.908702 0.048864 1.256240 14 6 0 -0.755615 1.209740 -0.226183 15 1 0 -0.791805 1.242612 -1.308791 16 1 0 -1.236463 2.104862 0.151904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071737 0.000000 3 H 1.074114 1.820738 0.000000 4 C 1.316667 2.091172 2.094514 0.000000 5 H 2.074144 3.040758 2.422003 1.075989 0.000000 6 C 2.485464 2.733608 3.471795 1.506044 2.207898 7 H 2.694065 2.553675 3.754504 2.142541 3.041699 8 H 3.334418 3.713956 4.225890 2.146512 2.428715 9 C 2.852100 2.813794 3.327648 3.062611 3.646058 10 H 2.813729 3.153255 3.070660 2.866053 3.140009 11 H 3.327639 3.070719 3.627454 3.868078 4.498912 12 C 3.062700 2.866202 3.868164 2.942999 3.691348 13 H 3.646189 3.140210 4.499037 3.691395 4.569774 14 C 3.263807 3.377455 4.171994 2.520116 3.079801 15 H 3.650367 4.015853 4.385519 2.761982 2.949198 16 H 4.215264 4.190541 5.181160 3.448360 4.007987 6 7 8 9 10 6 C 0.000000 7 H 1.083711 0.000000 8 H 1.084163 1.753518 0.000000 9 C 3.263731 3.650272 4.215206 0.000000 10 H 3.377349 4.015731 4.190458 1.071736 0.000000 11 H 4.171922 4.385422 5.181102 1.074114 1.820736 12 C 2.520100 2.761957 3.448349 1.316667 2.091173 13 H 3.079827 2.949228 4.008007 2.074144 3.040758 14 C 1.572188 2.175919 2.178752 2.485460 2.733603 15 H 2.175924 3.056473 2.483328 2.694093 2.553720 16 H 2.178751 2.483320 2.481938 3.334434 3.713980 11 12 13 14 15 11 H 0.000000 12 C 2.094514 0.000000 13 H 2.422004 1.075989 0.000000 14 C 3.471791 1.506044 2.207900 0.000000 15 H 3.754528 2.142547 3.041690 1.083711 0.000000 16 H 4.225903 2.146514 2.428702 1.084163 1.753518 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): 4.6363349 3.4714662 2.2624121 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 227.7621300630 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) = -231.680113259 A.U. after 10 cycles Convg = 0.6667D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.89D-08. Inverted reduced A of dimension 314 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 0.010391903 0.000756962 0.000718518 2 1 0.000849096 -0.000158696 0.000013494 3 1 0.001354975 0.000387861 0.000170991 4 6 0.002885353 0.000536047 0.000156657 5 1 0.000256445 0.000268204 0.000048505 6 6 -0.000707882 -0.001439026 0.000938622 7 1 -0.000164855 -0.000274535 0.000077375 8 1 -0.000071728 -0.000041127 0.000279736 9 6 -0.010397222 0.000708486 -0.000718938 10 1 -0.000848577 -0.000162692 -0.000013569 11 1 -0.001356991 0.000381654 -0.000171062 12 6 -0.002886828 0.000521741 -0.000156028 13 1 -0.000257495 0.000266975 -0.000048390 14 6 0.000715628 -0.001436959 -0.000938653 15 1 0.000166254 -0.000274010 -0.000077384 16 1 0.000071923 -0.000040884 -0.000279874 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397222 RMS 0.002275654 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.02641 # 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 1.420080 -1.183997 0.323198 2 1 0 0.952523 -1.308506 1.279757 3 1 0 1.859420 -2.064669 -0.106902 4 6 0 1.450665 -0.018860 -0.289016 5 1 0 1.916387 0.066369 -1.255300 6 6 0 0.748104 1.209068 0.229115 7 1 0 0.780400 1.236671 1.312056 8 1 0 1.224629 2.109543 -0.142047 9 6 0 -1.414607 -1.190443 -0.323280 10 1 0 -0.946430 -1.312744 -1.279820 11 1 0 -1.849915 -2.073153 0.106743 12 6 0 -1.450593 -0.025494 0.288998 13 1 0 -1.916762 0.057536 1.255258 14 6 0 -0.753643 1.205676 -0.229017 15 1 0 -0.786069 1.233244 -1.311955 16 1 0 -1.234259 2.103934 0.142240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071969 0.000000 3 H 1.074052 1.821282 0.000000 4 C 1.316543 2.091024 2.094178 0.000000 5 H 2.073980 3.040696 2.421443 1.076042 0.000000 6 C 2.487402 2.735657 3.473512 1.506605 2.207744 7 H 2.691964 2.551195 3.751876 2.142206 3.041610 8 H 3.331975 3.711957 4.222350 2.145412 2.427431 9 C 2.907478 2.861289 3.395636 3.095733 3.680185 10 H 2.861225 3.187080 3.132718 2.898601 3.177778 11 H 3.395632 3.132780 3.715493 3.907758 4.540677 12 C 3.095813 2.898739 3.907833 2.958283 3.705381 13 H 3.680306 3.177965 4.540791 3.705425 4.582140 14 C 3.277278 3.392420 4.187859 2.522312 3.079015 15 H 3.658398 4.024943 4.396248 2.759918 2.944159 16 H 4.229510 4.209597 5.197131 3.449790 4.003918 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084293 1.753186 0.000000 9 C 3.277212 3.658315 4.229459 0.000000 10 H 3.392325 4.024834 4.209522 1.071969 0.000000 11 H 4.187798 4.396166 5.197082 1.074052 1.821281 12 C 2.522300 2.759898 3.449782 1.316543 2.091025 13 H 3.079043 2.944192 4.003939 2.073980 3.040696 14 C 1.570076 2.174662 2.176717 2.487398 2.735653 15 H 2.174665 3.056023 2.485859 2.691988 2.551236 16 H 2.176717 2.485853 2.475275 3.331990 3.711979 11 12 13 14 15 11 H 0.000000 12 C 2.094178 0.000000 13 H 2.421443 1.076041 0.000000 14 C 3.473509 1.506605 2.207746 0.000000 15 H 3.751897 2.142210 3.041601 1.083775 0.000000 16 H 4.222362 2.145414 2.427419 1.084293 1.753185 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): 4.6539625 3.4039422 2.2385081 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 227.2301529834 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) = -231.681626804 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 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 22 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= 1.10D-14 1.87D-08. Inverted reduced A of dimension 313 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 0.009094648 0.000746983 0.000487635 2 1 0.000785618 -0.000134191 0.000017140 3 1 0.001147219 0.000348089 0.000111804 4 6 0.002617962 0.000520224 0.000199185 5 1 0.000198763 0.000243802 0.000035029 6 6 -0.000612223 -0.001380586 0.001027409 7 1 -0.000168991 -0.000272203 0.000079719 8 1 -0.000067212 -0.000040932 0.000290631 9 6 -0.009099555 0.000704646 -0.000487941 10 1 -0.000785186 -0.000137878 -0.000017205 11 1 -0.001148999 0.000342841 -0.000111846 12 6 -0.002619523 0.000507336 -0.000198707 13 1 -0.000199726 0.000242844 -0.000034933 14 6 0.000619452 -0.001378680 -0.001027457 15 1 0.000170347 -0.000271603 -0.000079727 16 1 0.000067404 -0.000040692 -0.000290736 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099555 RMS 0.002004242 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.34070 # 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 1.447878 -1.181719 0.324716 2 1 0 0.981181 -1.313231 1.281013 3 1 0 1.902121 -2.055006 -0.104813 4 6 0 1.458663 -0.016843 -0.288471 5 1 0 1.923313 0.075382 -1.254690 6 6 0 0.746140 1.204658 0.232579 7 1 0 0.773772 1.226161 1.315849 8 1 0 1.222390 2.108606 -0.130776 9 6 0 -1.442420 -1.188294 -0.324799 10 1 0 -0.975072 -1.317604 -1.281079 11 1 0 -1.892666 -2.063686 0.104653 12 6 0 -1.458597 -0.023516 0.288454 13 1 0 -1.923723 0.066515 1.254651 14 6 0 -0.751656 1.201272 -0.232481 15 1 0 -0.779389 1.222758 -1.315749 16 1 0 -1.232016 2.103006 0.130966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072197 0.000000 3 H 1.073993 1.821778 0.000000 4 C 1.316453 2.090907 2.093918 0.000000 5 H 2.073852 3.040666 2.420995 1.076097 0.000000 6 C 2.489120 2.737557 3.474987 1.507065 2.207481 7 H 2.689730 2.548086 3.749334 2.141956 3.041941 8 H 3.329348 3.709488 4.218812 2.144348 2.426619 9 C 2.962387 2.909997 3.462013 3.128881 3.713453 10 H 2.909936 3.223548 3.194621 2.932629 3.215858 11 H 3.462013 3.194684 3.800574 3.946583 4.580952 12 C 3.128953 2.932756 3.946649 2.973767 3.718654 13 H 3.713565 3.216032 4.581056 3.718697 4.593099 14 C 3.290450 3.408242 4.202639 2.524370 3.077011 15 H 3.665154 4.034107 4.404611 2.756952 2.936801 16 H 4.243676 4.229837 5.212242 3.451005 3.998425 6 7 8 9 10 6 C 0.000000 7 H 1.083835 0.000000 8 H 1.084419 1.752910 0.000000 9 C 3.290393 3.665082 4.243632 0.000000 10 H 3.408157 4.034009 4.229769 1.072197 0.000000 11 H 4.202587 4.404541 5.212200 1.073993 1.821777 12 C 2.524361 2.756937 3.450998 1.316454 2.090907 13 H 3.077039 2.936836 3.998446 2.073852 3.040666 14 C 1.568338 2.173678 2.174961 2.489117 2.737554 15 H 2.173680 3.055753 2.489178 2.689752 2.548123 16 H 2.174960 2.489174 2.468328 3.329362 3.709509 11 12 13 14 15 11 H 0.000000 12 C 2.093918 0.000000 13 H 2.420995 1.076097 0.000000 14 C 3.474984 1.507065 2.207483 0.000000 15 H 3.749352 2.141959 3.041932 1.083835 0.000000 16 H 4.218824 2.144350 2.426607 1.084419 1.752909 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): 4.6731475 3.3381803 2.2151465 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 226.7152159727 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) = -231.682958537 A.U. after 10 cycles Convg = 0.6121D-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. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.84D-08. Inverted reduced A of dimension 312 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 0.007950206 0.000729091 0.000309389 2 1 0.000724725 -0.000112617 0.000018491 3 1 0.000971212 0.000311597 0.000064263 4 6 0.002314039 0.000492057 0.000230371 5 1 0.000144241 0.000219505 0.000024350 6 6 -0.000549473 -0.001302778 0.001090599 7 1 -0.000171668 -0.000267405 0.000078166 8 1 -0.000063004 -0.000042430 0.000297703 9 6 -0.007954720 0.000692169 -0.000309612 10 1 -0.000724370 -0.000116003 -0.000018548 11 1 -0.000972779 0.000307156 -0.000064285 12 6 -0.002315607 0.000480731 -0.000229996 13 1 -0.000145110 0.000218802 -0.000024270 14 6 0.000556132 -0.001300934 -0.001090665 15 1 0.000172976 -0.000266749 -0.000078174 16 1 0.000063202 -0.000042193 -0.000297784 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954720 RMS 0.001762276 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.65498 # 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 1.475498 -1.179252 0.325855 2 1 0 1.011165 -1.317811 1.282557 3 1 0 1.943311 -2.045091 -0.104049 4 6 0 1.466605 -0.014667 -0.287767 5 1 0 1.928898 0.084628 -1.254482 6 6 0 0.744100 1.199943 0.236691 7 1 0 0.766145 1.214513 1.320261 8 1 0 1.220137 2.107646 -0.117841 9 6 0 -1.470055 -1.185956 -0.325940 10 1 0 -1.005042 -1.322324 -1.282625 11 1 0 -1.933908 -2.053961 0.103888 12 6 0 -1.466547 -0.021379 0.287752 13 1 0 -1.929345 0.075734 1.254447 14 6 0 -0.749592 1.196564 -0.236593 15 1 0 -0.771706 1.211140 -1.320162 16 1 0 -1.229758 2.102054 0.118028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072418 0.000000 3 H 1.073938 1.822226 0.000000 4 C 1.316385 2.090820 2.093710 0.000000 5 H 2.073748 3.040663 2.420621 1.076156 0.000000 6 C 2.490675 2.739388 3.476270 1.507430 2.207095 7 H 2.687403 2.544429 3.746918 2.141794 3.042686 8 H 3.326526 3.706554 4.215257 2.143323 2.426293 9 C 3.016815 2.959916 3.526814 3.161858 3.745592 10 H 2.959858 3.262709 3.256411 2.967953 3.253968 11 H 3.526817 3.256475 3.882800 3.984419 4.619524 12 C 3.161923 2.968069 3.984476 2.989088 3.730787 13 H 3.745695 3.254130 4.619618 3.730827 4.602265 14 C 3.303313 3.424933 4.216352 2.526110 3.073566 15 H 3.670596 4.043312 4.410588 2.752903 2.926876 16 H 4.257767 4.251276 5.226519 3.451891 3.991353 6 7 8 9 10 6 C 0.000000 7 H 1.083893 0.000000 8 H 1.084541 1.752693 0.000000 9 C 3.303264 3.670534 4.257729 0.000000 10 H 3.424857 4.043224 4.251216 1.072418 0.000000 11 H 4.216308 4.410529 5.226483 1.073938 1.822225 12 C 2.526103 2.752893 3.451887 1.316385 2.090820 13 H 3.073595 2.926913 3.991375 2.073748 3.040663 14 C 1.566884 2.172919 2.173478 2.490673 2.739386 15 H 2.172921 3.055624 2.493339 2.687422 2.544463 16 H 2.173477 2.493336 2.461230 3.326539 3.706574 11 12 13 14 15 11 H 0.000000 12 C 2.093710 0.000000 13 H 2.420621 1.076156 0.000000 14 C 3.476268 1.507431 2.207097 0.000000 15 H 3.746934 2.141797 3.042678 1.083893 0.000000 16 H 4.215268 2.143325 2.426282 1.084540 1.752693 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): 4.6937498 3.2744997 2.1924603 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 226.2206819428 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) = -231.684129907 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 5.32D-06. 21 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 1.79D-08. Inverted reduced A of dimension 312 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 0.006942225 0.000706876 0.000175719 2 1 0.000666944 -0.000093137 0.000017740 3 1 0.000822234 0.000278695 0.000027361 4 6 0.002003489 0.000453270 0.000252751 5 1 0.000095029 0.000195256 0.000016796 6 6 -0.000504864 -0.001212637 0.001124922 7 1 -0.000171624 -0.000259618 0.000072541 8 1 -0.000059554 -0.000045451 0.000299740 9 6 -0.006946379 0.000674718 -0.000175881 10 1 -0.000666659 -0.000096237 -0.000017790 11 1 -0.000823611 0.000274934 -0.000027368 12 6 -0.002004994 0.000443513 -0.000252443 13 1 -0.000095802 0.000194782 -0.000016726 14 6 0.000510929 -0.001210820 -0.001125008 15 1 0.000172873 -0.000258931 -0.000072549 16 1 0.000059764 -0.000045215 -0.000299805 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946379 RMS 0.001547295 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.96926 # 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 1.502926 -1.176597 0.326661 2 1 0 1.042430 -1.322215 1.284405 3 1 0 1.983066 -2.034942 -0.104549 4 6 0 1.474348 -0.012363 -0.286907 5 1 0 1.932980 0.094017 -1.254681 6 6 0 0.741946 1.194959 0.241431 7 1 0 0.757526 1.201764 1.325245 8 1 0 1.217882 2.106629 -0.103278 9 6 0 -1.497498 -1.183428 -0.326746 10 1 0 -1.036293 -1.326873 -1.284476 11 1 0 -1.973714 -2.043994 0.104388 12 6 0 -1.474298 -0.019112 0.286893 13 1 0 -1.933465 0.085102 1.254649 14 6 0 -0.747413 1.191589 -0.241334 15 1 0 -0.763026 1.198426 -1.325148 16 1 0 -1.227499 2.101046 0.103463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072630 0.000000 3 H 1.073887 1.822627 0.000000 4 C 1.316329 2.090763 2.093531 0.000000 5 H 2.073655 3.040682 2.420284 1.076218 0.000000 6 C 2.492114 2.741214 3.477404 1.507707 2.206578 7 H 2.685031 2.540337 3.744666 2.141722 3.043816 8 H 3.323502 3.703164 4.211664 2.142340 2.426459 9 C 3.070754 3.011031 3.590094 3.194503 3.776388 10 H 3.010976 3.304582 3.318149 3.004396 3.291868 11 H 3.590099 3.318212 3.962303 4.021165 4.656224 12 C 3.194560 3.004502 4.021214 3.003965 3.741496 13 H 3.776483 3.292017 4.656309 3.741534 4.609361 14 C 3.315863 3.442474 4.229033 2.527409 3.068557 15 H 3.674744 4.052539 4.414244 2.747689 2.914298 16 H 4.271766 4.273866 5.239980 3.452371 3.982631 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084657 1.752537 0.000000 9 C 3.315820 3.674691 4.271733 0.000000 10 H 3.442407 4.052461 4.273812 1.072630 0.000000 11 H 4.228996 4.414194 5.239951 1.073887 1.822626 12 C 2.527404 2.747681 3.452368 1.316329 2.090763 13 H 3.068585 2.914335 3.982653 2.073655 3.040682 14 C 1.565651 2.172353 2.172267 2.492113 2.741213 15 H 2.172354 3.055597 2.498358 2.685048 2.540367 16 H 2.172267 2.498357 2.454111 3.323515 3.703183 11 12 13 14 15 11 H 0.000000 12 C 2.093531 0.000000 13 H 2.420283 1.076218 0.000000 14 C 3.477403 1.507707 2.206580 0.000000 15 H 3.744680 2.141724 3.043808 1.083948 0.000000 16 H 4.211674 2.142342 2.426448 1.084657 1.752537 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): 4.7156631 3.2130845 2.1705349 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 225.7486946255 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) = -231.685159908 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. 21 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= 9.86D-15 1.72D-08. Inverted reduced A of dimension 312 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 0.006055224 0.000682804 0.000080166 2 1 0.000612005 -0.000075126 0.000014981 3 1 0.000696262 0.000249462 0.000000334 4 6 0.001707463 0.000405632 0.000267199 5 1 0.000052861 0.000171138 0.000012538 6 6 -0.000468801 -0.001115830 0.001127571 7 1 -0.000168015 -0.000248502 0.000063062 8 1 -0.000057138 -0.000049664 0.000295791 9 6 -0.006059057 0.000654829 -0.000080283 10 1 -0.000611786 -0.000077955 -0.000015024 11 1 -0.000697475 0.000246275 -0.000000331 12 6 -0.001708846 0.000397352 -0.000266939 13 1 -0.000053534 0.000170860 -0.000012478 14 6 0.000474276 -0.001114038 -0.001127674 15 1 0.000169195 -0.000247808 -0.000063070 16 1 0.000057367 -0.000049429 -0.000295844 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059057 RMS 0.001356731 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.28354 # 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 1.530153 -1.173745 0.327191 2 1 0 1.074899 -1.326388 1.286570 3 1 0 2.021491 -2.024569 -0.106190 4 6 0 1.481795 -0.009969 -0.285895 5 1 0 1.935501 0.103437 -1.255265 6 6 0 0.739658 1.189739 0.246740 7 1 0 0.747995 1.188009 1.330706 8 1 0 1.215617 2.105515 -0.087233 9 6 0 -1.524742 -1.180702 -0.327276 10 1 0 -1.068749 -1.331195 -1.286644 11 1 0 -2.012190 -2.033799 0.106029 12 6 0 -1.481754 -0.016753 0.285883 13 1 0 -1.936023 0.094509 1.255237 14 6 0 -0.745100 1.186377 -0.246644 15 1 0 -0.753430 1.184711 -1.330610 16 1 0 -1.225229 2.099942 0.087416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072830 0.000000 3 H 1.073840 1.822985 0.000000 4 C 1.316279 2.090734 2.093366 0.000000 5 H 2.073564 3.040717 2.419954 1.076284 0.000000 6 C 2.493474 2.743087 3.478424 1.507902 2.205927 7 H 2.682667 2.535943 3.742609 2.141732 3.045277 8 H 3.320275 3.699336 4.208015 2.141398 2.427106 9 C 3.124221 3.063308 3.651952 3.226700 3.805714 10 H 3.063257 3.349131 3.379914 3.041777 3.329365 11 H 3.651958 3.379974 4.039270 4.056775 4.690966 12 C 3.226751 3.041874 4.056818 3.018212 3.750629 13 H 3.805800 3.329502 4.691044 3.750665 4.614261 14 C 3.328098 3.460799 4.240746 2.528209 3.061976 15 H 3.677686 4.061777 4.415753 2.741335 2.899169 16 H 4.285633 4.297476 5.252644 3.452400 3.972284 6 7 8 9 10 6 C 0.000000 7 H 1.083999 0.000000 8 H 1.084768 1.752438 0.000000 9 C 3.328061 3.677640 4.285605 0.000000 10 H 3.460738 4.061708 4.297428 1.072830 0.000000 11 H 4.240715 4.415711 5.252619 1.073840 1.822984 12 C 2.528206 2.741330 3.452398 1.316279 2.090735 13 H 3.062003 2.899205 3.972305 2.073564 3.040717 14 C 1.564590 2.171950 2.171321 2.493473 2.743086 15 H 2.171950 3.055632 2.504198 2.682682 2.535970 16 H 2.171321 2.504198 2.447093 3.320287 3.699355 11 12 13 14 15 11 H 0.000000 12 C 2.093366 0.000000 13 H 2.419954 1.076284 0.000000 14 C 3.478424 1.507902 2.205929 0.000000 15 H 3.742621 2.141733 3.045270 1.083999 0.000000 16 H 4.208024 2.141400 2.427096 1.084767 1.752437 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): 4.7388250 3.1539815 2.1494021 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 225.3000855680 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) = -231.686064985 A.U. after 9 cycles Convg = 0.8028D-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= 9.50D-15 1.62D-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 0.005274533 0.000658239 0.000017269 2 1 0.000559314 -0.000058198 0.000010499 3 1 0.000589800 0.000223759 -0.000017608 4 6 0.001439539 0.000350865 0.000273891 5 1 0.000018842 0.000147295 0.000011390 6 6 -0.000434831 -0.001016510 0.001097328 7 1 -0.000160397 -0.000233923 0.000050461 8 1 -0.000055706 -0.000054522 0.000285282 9 6 -0.005278087 0.000633932 -0.000017353 10 1 -0.000559158 -0.000060769 -0.000010534 11 1 -0.000590873 0.000221055 0.000017618 12 6 -0.001440751 0.000343908 -0.000273666 13 1 -0.000019417 0.000147174 -0.000011340 14 6 0.000439739 -0.001014770 -0.001097441 15 1 0.000161496 -0.000233248 -0.000050468 16 1 0.000055955 -0.000054285 -0.000285327 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278087 RMS 0.001187808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.59783 # 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 1.557190 -1.170685 0.327520 2 1 0 1.108468 -1.330248 1.289056 3 1 0 2.058731 -2.013977 -0.108780 4 6 0 1.488903 -0.007530 -0.284744 5 1 0 1.936514 0.112762 -1.256191 6 6 0 0.737238 1.184310 0.252517 7 1 0 0.737709 1.173401 1.336508 8 1 0 1.213318 2.104256 -0.069963 9 6 0 -1.551795 -1.177766 -0.327606 10 1 0 -1.102306 -1.335211 -1.289133 11 1 0 -2.049482 -2.023377 0.108620 12 6 0 -1.488871 -0.014349 0.284733 13 1 0 -1.937072 0.103828 1.256168 14 6 0 -0.742654 1.180958 -0.252420 15 1 0 -0.743075 1.170147 -1.336412 16 1 0 -1.222925 2.098694 0.070143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073016 0.000000 3 H 1.073798 1.823302 0.000000 4 C 1.316229 2.090732 2.093202 0.000000 5 H 2.073467 3.040760 2.419609 1.076353 0.000000 6 C 2.494784 2.745038 3.479356 1.508023 2.205148 7 H 2.680362 2.531398 3.740766 2.141810 3.046995 8 H 3.316848 3.695098 4.204292 2.140495 2.428209 9 C 3.177267 3.116705 3.712551 3.258394 3.833540 10 H 3.116657 3.396264 3.441818 3.079918 3.366324 11 H 3.712557 3.441875 4.113972 4.091276 4.723766 12 C 3.258440 3.080005 4.091314 3.031747 3.758174 13 H 3.833619 3.366448 4.723836 3.758206 4.617001 14 C 3.340036 3.479794 4.251588 2.528517 3.053939 15 H 3.679590 4.071029 4.415410 2.733982 2.881787 16 H 4.299316 4.321896 5.264536 3.451975 3.960447 6 7 8 9 10 6 C 0.000000 7 H 1.084046 0.000000 8 H 1.084871 1.752386 0.000000 9 C 3.340003 3.679550 4.299291 0.000000 10 H 3.479740 4.070967 4.321854 1.073016 0.000000 11 H 4.251561 4.415374 5.264514 1.073798 1.823301 12 C 2.528515 2.733978 3.451974 1.316229 2.090733 13 H 3.053964 2.881821 3.960467 2.073466 3.040760 14 C 1.563667 2.171687 2.170621 2.494783 2.745037 15 H 2.171687 3.055689 2.510763 2.680376 2.531422 16 H 2.170621 2.510763 2.440275 3.316859 3.695116 11 12 13 14 15 11 H 0.000000 12 C 2.093202 0.000000 13 H 2.419609 1.076353 0.000000 14 C 3.479356 1.508023 2.205149 0.000000 15 H 3.740777 2.141811 3.046988 1.084046 0.000000 16 H 4.204301 2.140497 2.428199 1.084871 1.752385 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): 4.7632218 3.0971004 2.1290348 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 224.8742495550 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) = -231.686859016 A.U. after 9 cycles Convg = 0.6162D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-15 1.61D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004586243 0.000633772 -0.000017897 2 1 0.000508340 -0.000042141 0.000004892 3 1 0.000499674 0.000201196 -0.000027498 4 6 0.001206682 0.000290593 0.000272903 5 1 -0.000006721 0.000123877 0.000012729 6 6 -0.000398740 -0.000917539 0.001035301 7 1 -0.000148757 -0.000215991 0.000035942 8 1 -0.000054900 -0.000059268 0.000268123 9 6 -0.004589557 0.000612685 0.000017838 10 1 -0.000508244 -0.000044468 -0.000004917 11 1 -0.000500627 0.000198902 0.000027511 12 6 -0.001207684 0.000284777 -0.000272708 13 1 0.000006244 0.000123876 -0.000012689 14 6 0.000403112 -0.000915887 -0.001035418 15 1 0.000149764 -0.000215356 -0.000035949 16 1 0.000055170 -0.000059028 -0.000268162 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589557 RMS 0.001037635 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.91213 # 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 1.584069 -1.167393 0.327744 2 1 0 1.143024 -1.333693 1.291877 3 1 0 2.094974 -2.003161 -0.112064 4 6 0 1.495674 -0.005103 -0.283475 5 1 0 1.936160 0.121845 -1.257407 6 6 0 0.734712 1.178697 0.258619 7 1 0 0.726894 1.158141 1.342483 8 1 0 1.210951 2.102804 -0.051825 9 6 0 -1.578692 -1.174599 -0.327831 10 1 0 -1.136852 -1.338814 -1.291957 11 1 0 -2.085776 -2.012729 0.111904 12 6 0 -1.495652 -0.011954 0.283465 13 1 0 -1.936754 0.112911 1.257388 14 6 0 -0.740101 1.175355 -0.258523 15 1 0 -0.732189 1.154933 -1.342389 16 1 0 -1.220551 2.097252 0.052003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073187 0.000000 3 H 1.073761 1.823581 0.000000 4 C 1.316177 2.090753 2.093031 0.000000 5 H 2.073356 3.040807 2.419233 1.076423 0.000000 6 C 2.496062 2.747079 3.480221 1.508082 2.204256 7 H 2.678162 2.526848 3.739142 2.141938 3.048879 8 H 3.313228 3.690483 4.200486 2.139626 2.429723 9 C 3.229998 3.171199 3.772120 3.289592 3.859931 10 H 3.171156 3.445876 3.504027 3.118656 3.402663 11 H 3.772127 3.504079 4.186755 4.124763 4.754722 12 C 3.289633 3.118734 4.124797 3.044586 3.764243 13 H 3.860002 3.402776 4.754786 3.764273 4.617763 14 C 3.351708 3.499318 4.261698 2.528398 3.044672 15 H 3.680706 4.080324 4.413628 2.725869 2.862618 16 H 4.312753 4.346857 5.275701 3.451134 3.947355 6 7 8 9 10 6 C 0.000000 7 H 1.084087 0.000000 8 H 1.084967 1.752369 0.000000 9 C 3.351680 3.680672 4.312732 0.000000 10 H 3.499270 4.080270 4.346819 1.073187 0.000000 11 H 4.261675 4.413598 5.275682 1.073761 1.823581 12 C 2.528397 2.725867 3.451133 1.316177 2.090754 13 H 3.044695 2.862650 3.947374 2.073356 3.040807 14 C 1.562856 2.171541 2.170136 2.496061 2.747079 15 H 2.171541 3.055728 2.517898 2.678174 2.526869 16 H 2.170136 2.517898 2.433724 3.313238 3.690499 11 12 13 14 15 11 H 0.000000 12 C 2.093031 0.000000 13 H 2.419232 1.076423 0.000000 14 C 3.480221 1.508082 2.204258 0.000000 15 H 3.739151 2.141939 3.048873 1.084087 0.000000 16 H 4.200494 2.139627 2.429714 1.084967 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888862 3.0422296 2.1093504 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 224.4691780679 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) = -231.687553472 A.U. after 9 cycles Convg = 0.5263D-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. 22 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= 9.14D-15 1.63D-08. Inverted reduced A of dimension 313 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 0.003977289 0.000609541 -0.000030039 2 1 0.000458674 -0.000026873 -0.000001060 3 1 0.000423134 0.000181202 -0.000030617 4 6 0.001010110 0.000226413 0.000264468 5 1 -0.000024242 0.000101031 0.000015641 6 6 -0.000358379 -0.000820729 0.000945077 7 1 -0.000133515 -0.000195136 0.000021019 8 1 -0.000054129 -0.000063083 0.000244816 9 6 -0.003980395 0.000591290 0.000030000 10 1 -0.000458637 -0.000028964 0.000001044 11 1 -0.000423984 0.000179257 0.000030632 12 6 -0.001010873 0.000221554 -0.000264302 13 1 0.000023861 0.000101111 -0.000015612 14 6 0.000362251 -0.000819209 -0.000945193 15 1 0.000134419 -0.000194561 -0.000021025 16 1 0.000054417 -0.000062844 -0.000244849 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980395 RMS 0.000903408 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.22644 # 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 1.610849 -1.163842 0.327979 2 1 0 1.178461 -1.336587 1.295069 3 1 0 2.130434 -1.992119 -0.115733 4 6 0 1.502149 -0.002748 -0.282119 5 1 0 1.934637 0.130519 -1.258865 6 6 0 0.732120 1.172919 0.264877 7 1 0 0.715833 1.142469 1.348449 8 1 0 1.208482 2.101112 -0.033255 9 6 0 -1.605490 -1.171171 -0.328066 10 1 0 -1.172281 -1.341870 -1.295152 11 1 0 -2.121288 -2.001850 0.115574 12 6 0 -1.502136 -0.009630 0.282111 13 1 0 -1.935265 0.121589 1.258850 14 6 0 -0.737482 1.169589 -0.264782 15 1 0 -0.721056 1.139309 -1.348357 16 1 0 -1.218076 2.095571 0.033431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073342 0.000000 3 H 1.073727 1.823825 0.000000 4 C 1.316122 2.090795 2.092851 0.000000 5 H 2.073230 3.040853 2.418818 1.076494 0.000000 6 C 2.497318 2.749207 3.481036 1.508092 2.203279 7 H 2.676095 2.522418 3.737722 2.142094 3.050839 8 H 3.309428 3.685528 4.196586 2.138784 2.431596 9 C 3.282573 3.226812 3.830949 3.320353 3.885008 10 H 3.226773 3.497894 3.566761 3.157857 3.438341 11 H 3.830955 3.566809 4.258020 4.157386 4.783995 12 C 3.320390 3.157927 4.157416 3.056817 3.769040 13 H 3.885072 3.438442 4.784052 3.769067 4.616830 14 C 3.363172 3.519218 4.271247 2.527968 3.034484 15 H 3.681357 4.089735 4.410918 2.717314 2.842248 16 H 4.325893 4.372051 5.286206 3.449948 3.933327 6 7 8 9 10 6 C 0.000000 7 H 1.084122 0.000000 8 H 1.085055 1.752372 0.000000 9 C 3.363147 3.681327 4.325874 0.000000 10 H 3.519176 4.089687 4.372018 1.073342 0.000000 11 H 4.271227 4.410892 5.286190 1.073727 1.823824 12 C 2.527967 2.717313 3.449947 1.316122 2.090796 13 H 3.034505 2.842278 3.933344 2.073230 3.040853 14 C 1.562140 2.171492 2.169820 2.497318 2.749206 15 H 2.171491 3.055720 2.525406 2.676105 2.522436 16 H 2.169820 2.525407 2.427481 3.309437 3.685543 11 12 13 14 15 11 H 0.000000 12 C 2.092851 0.000000 13 H 2.418817 1.076494 0.000000 14 C 3.481035 1.508092 2.203280 0.000000 15 H 3.737730 2.142095 3.050834 1.084122 0.000000 16 H 4.196593 2.138785 2.431587 1.085055 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158915 2.9890711 2.0902243 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 224.0817411196 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) = -231.688157815 A.U. after 9 cycles Convg = 0.5087D-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. 22 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= 9.01D-15 1.64D-08. Inverted reduced A of dimension 313 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 0.003435787 0.000585580 -0.000023827 2 1 0.000410303 -0.000012343 -0.000006543 3 1 0.000357684 0.000163104 -0.000028494 4 6 0.000846737 0.000159808 0.000249204 5 1 -0.000034893 0.000078870 0.000019107 6 6 -0.000313264 -0.000727189 0.000832676 7 1 -0.000115504 -0.000172074 0.000007238 8 1 -0.000052748 -0.000065202 0.000216452 9 6 -0.003438711 0.000569840 0.000023805 10 1 -0.000410322 -0.000014209 0.000006535 11 1 -0.000358445 0.000161458 0.000028509 12 6 -0.000847242 0.000155738 -0.000249067 13 1 0.000034604 0.000079001 -0.000019088 14 6 0.000316671 -0.000725840 -0.000832784 15 1 0.000116298 -0.000171575 -0.000007243 16 1 0.000053045 -0.000064967 -0.000216480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438711 RMS 0.000782691 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.54075 # 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 1.637603 -1.159995 0.328365 2 1 0 1.214711 -1.338757 1.298710 3 1 0 2.165326 -1.980851 -0.119440 4 6 0 1.508380 -0.000538 -0.280722 5 1 0 1.932142 0.138580 -1.260549 6 6 0 0.729522 1.166997 0.271103 7 1 0 0.704847 1.126651 1.354222 8 1 0 1.205892 2.099136 -0.014741 9 6 0 -1.632263 -1.167446 -0.328452 10 1 0 -1.208527 -1.344205 -1.298796 11 1 0 -2.156232 -1.990742 0.119282 12 6 0 -1.508375 -0.007450 0.280715 13 1 0 -1.932800 0.129660 1.260538 14 6 0 -0.734857 1.163677 -0.271009 15 1 0 -0.709997 1.123540 -1.354132 16 1 0 -1.215477 2.093608 0.014916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073482 0.000000 3 H 1.073697 1.824035 0.000000 4 C 1.316064 2.090855 2.092661 0.000000 5 H 2.073089 3.040894 2.418366 1.076563 0.000000 6 C 2.498555 2.751397 3.481810 1.508068 2.202247 7 H 2.674166 2.518190 3.736475 2.142257 3.052796 8 H 3.305455 3.680264 4.192585 2.137961 2.433774 9 C 3.335189 3.283636 3.889344 3.350760 3.908899 10 H 3.283602 3.552344 3.630301 3.197421 3.473314 11 H 3.889350 3.630344 4.328158 4.189308 4.811730 12 C 3.350792 3.197482 4.189334 3.068562 3.772794 13 H 3.908956 3.473404 4.811781 3.772818 4.614513 14 C 3.374502 3.539352 4.280432 2.527371 3.023722 15 H 3.681922 4.099387 4.407856 2.708682 2.821312 16 H 4.338692 4.397166 5.296140 3.448514 3.918731 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085136 1.752380 0.000000 9 C 3.374481 3.681896 4.338675 0.000000 10 H 3.539315 4.099346 4.397137 1.073482 0.000000 11 H 4.280414 4.407833 5.296126 1.073697 1.824034 12 C 2.527371 2.708682 3.448514 1.316064 2.090856 13 H 3.023741 2.821339 3.918745 2.073088 3.040894 14 C 1.561507 2.171519 2.169623 2.498555 2.751396 15 H 2.171519 3.055647 2.533059 2.674174 2.518205 16 H 2.169623 2.533060 2.421558 3.305463 3.680277 11 12 13 14 15 11 H 0.000000 12 C 2.092661 0.000000 13 H 2.418365 1.076563 0.000000 14 C 3.481810 1.508068 2.202248 0.000000 15 H 3.736481 2.142257 3.052792 1.084151 0.000000 16 H 4.192592 2.137962 2.433766 1.085136 1.752379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443352 2.9372935 2.0715138 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 223.7082116821 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) = -231.688680046 A.U. after 9 cycles Convg = 0.5285D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.61D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002951482 0.000562059 -0.000003952 2 1 0.000363595 0.000001514 -0.000010992 3 1 0.000301210 0.000146220 -0.000022789 4 6 0.000710590 0.000092096 0.000228170 5 1 -0.000040388 0.000057465 0.000022303 6 6 -0.000264411 -0.000637541 0.000705885 7 1 -0.000095867 -0.000147745 -0.000004081 8 1 -0.000050187 -0.000065063 0.000184621 9 6 -0.002954245 0.000548558 0.000003945 10 1 -0.000363667 -0.000000135 0.000010993 11 1 -0.000301890 0.000144833 0.000022804 12 6 -0.000710824 0.000088678 -0.000228061 13 1 0.000040188 0.000057624 -0.000022294 14 6 0.000267384 -0.000636393 -0.000705982 15 1 0.000096548 -0.000147330 0.000004077 16 1 0.000050484 -0.000064838 -0.000184645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954245 RMS 0.000673616 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.85507 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Maximum number of steps reached. 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 0.31434 3 -0.00465 0.62857 4 -0.00964 0.94279 5 -0.01551 1.25699 6 -0.02166 1.57117 7 -0.02766 1.88533 8 -0.03324 2.19944 9 -0.03821 2.51345 10 -0.04255 2.82734 11 -0.04629 3.14123 12 -0.04954 3.45523 13 -0.05239 3.76938 14 -0.05491 4.08360 15 -0.05712 4.39786 16 -0.05907 4.71213 17 -0.06079 5.02641 18 -0.06230 5.34070 19 -0.06364 5.65498 20 -0.06481 5.96926 21 -0.06584 6.28354 22 -0.06674 6.59783 23 -0.06754 6.91213 24 -0.06823 7.22644 25 -0.06884 7.54075 26 -0.06936 7.85507 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 26 Total number of Hessian calculations: 26 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 1.637603 -1.159995 0.328365 2 1 0 1.214711 -1.338757 1.298710 3 1 0 2.165326 -1.980851 -0.119440 4 6 0 1.508380 -0.000538 -0.280722 5 1 0 1.932142 0.138580 -1.260549 6 6 0 0.729522 1.166997 0.271103 7 1 0 0.704847 1.126651 1.354222 8 1 0 1.205892 2.099136 -0.014741 9 6 0 -1.632263 -1.167446 -0.328452 10 1 0 -1.208527 -1.344205 -1.298796 11 1 0 -2.156232 -1.990742 0.119282 12 6 0 -1.508375 -0.007450 0.280715 13 1 0 -1.932800 0.129660 1.260538 14 6 0 -0.734857 1.163677 -0.271009 15 1 0 -0.709997 1.123540 -1.354132 16 1 0 -1.215477 2.093608 0.014916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073482 0.000000 3 H 1.073697 1.824035 0.000000 4 C 1.316064 2.090855 2.092661 0.000000 5 H 2.073089 3.040894 2.418366 1.076563 0.000000 6 C 2.498555 2.751397 3.481810 1.508068 2.202247 7 H 2.674166 2.518190 3.736475 2.142257 3.052796 8 H 3.305455 3.680264 4.192585 2.137961 2.433774 9 C 3.335189 3.283636 3.889344 3.350760 3.908899 10 H 3.283602 3.552344 3.630301 3.197421 3.473314 11 H 3.889350 3.630344 4.328158 4.189308 4.811730 12 C 3.350792 3.197482 4.189334 3.068562 3.772794 13 H 3.908956 3.473404 4.811781 3.772818 4.614513 14 C 3.374502 3.539352 4.280432 2.527371 3.023722 15 H 3.681922 4.099387 4.407856 2.708682 2.821312 16 H 4.338692 4.397166 5.296140 3.448514 3.918731 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085136 1.752380 0.000000 9 C 3.374481 3.681896 4.338675 0.000000 10 H 3.539315 4.099346 4.397137 1.073482 0.000000 11 H 4.280414 4.407833 5.296126 1.073697 1.824034 12 C 2.527371 2.708682 3.448514 1.316064 2.090856 13 H 3.023741 2.821339 3.918745 2.073088 3.040894 14 C 1.561507 2.171519 2.169623 2.498555 2.751396 15 H 2.171519 3.055647 2.533059 2.674174 2.518205 16 H 2.169623 2.533060 2.421558 3.305463 3.680277 11 12 13 14 15 11 H 0.000000 12 C 2.092661 0.000000 13 H 2.418365 1.076563 0.000000 14 C 3.481810 1.508068 2.202248 0.000000 15 H 3.736481 2.142257 3.052792 1.084151 0.000000 16 H 4.192592 2.137962 2.433766 1.085136 1.752379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443352 2.9372935 2.0715138 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16704 -11.16697 -11.16570 -11.16553 -11.15309 Alpha occ. eigenvalues -- -11.15289 -1.09841 -1.04286 -0.97386 -0.86564 Alpha occ. eigenvalues -- -0.75491 -0.74989 -0.65463 -0.63505 -0.60126 Alpha occ. eigenvalues -- -0.57749 -0.55824 -0.51422 -0.51104 -0.46695 Alpha occ. eigenvalues -- -0.46496 -0.35881 -0.35208 Alpha virt. eigenvalues -- 0.19016 0.19135 0.29223 0.29394 0.30715 Alpha virt. eigenvalues -- 0.33071 0.33305 0.35504 0.36627 0.37862 Alpha virt. eigenvalues -- 0.38604 0.38652 0.44110 0.50757 0.52562 Alpha virt. eigenvalues -- 0.59118 0.60546 0.86134 0.87024 0.92870 Alpha virt. eigenvalues -- 0.92973 0.96397 1.02421 1.04666 1.05257 Alpha virt. eigenvalues -- 1.07315 1.09086 1.12002 1.12731 1.18583 Alpha virt. eigenvalues -- 1.20324 1.20325 1.29566 1.31022 1.34819 Alpha virt. eigenvalues -- 1.34863 1.37072 1.39658 1.40498 1.44790 Alpha virt. eigenvalues -- 1.45496 1.53811 1.58382 1.62554 1.67306 Alpha virt. eigenvalues -- 1.74668 1.78896 1.97677 2.13496 2.35539 Alpha virt. eigenvalues -- 2.51277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188644 0.399494 0.395726 0.539618 -0.042058 -0.085361 2 H 0.399494 0.465090 -0.021787 -0.053645 0.002303 -0.002204 3 H 0.395726 -0.021787 0.470834 -0.051123 -0.002180 0.002567 4 C 0.539618 -0.053645 -0.051123 5.291345 0.401218 0.278393 5 H -0.042058 0.002303 -0.002180 0.401218 0.461114 -0.039339 6 C -0.085361 -0.002204 0.002567 0.278393 -0.039339 5.452879 7 H 0.000779 0.001966 0.000030 -0.047771 0.002139 0.391621 8 H 0.002427 0.000043 -0.000055 -0.044535 -0.001734 0.387515 9 C -0.000453 0.000634 0.000157 -0.000819 -0.000021 -0.000039 10 H 0.000635 0.000023 0.000013 0.000865 0.000053 -0.000050 11 H 0.000157 0.000013 -0.000001 0.000029 0.000000 -0.000062 12 C -0.000818 0.000864 0.000029 -0.006497 0.000073 -0.093914 13 H -0.000021 0.000053 0.000000 0.000073 0.000003 0.000823 14 C -0.000039 -0.000050 -0.000062 -0.093914 0.000823 0.242375 15 H 0.000319 0.000021 -0.000001 -0.001973 0.001000 -0.042092 16 H -0.000041 0.000001 0.000001 0.003884 -0.000043 -0.041888 7 8 9 10 11 12 1 C 0.000779 0.002427 -0.000453 0.000635 0.000157 -0.000818 2 H 0.001966 0.000043 0.000634 0.000023 0.000013 0.000864 3 H 0.000030 -0.000055 0.000157 0.000013 -0.000001 0.000029 4 C -0.047771 -0.044535 -0.000819 0.000865 0.000029 -0.006497 5 H 0.002139 -0.001734 -0.000021 0.000053 0.000000 0.000073 6 C 0.391621 0.387515 -0.000039 -0.000050 -0.000062 -0.093914 7 H 0.496746 -0.023612 0.000319 0.000021 -0.000001 -0.001973 8 H -0.023612 0.503371 -0.000041 0.000001 0.000001 0.003884 9 C 0.000319 -0.000041 5.188645 0.399494 0.395726 0.539618 10 H 0.000021 0.000001 0.399494 0.465090 -0.021787 -0.053645 11 H -0.000001 0.000001 0.395726 -0.021787 0.470834 -0.051123 12 C -0.001973 0.003884 0.539618 -0.053645 -0.051123 5.291346 13 H 0.001000 -0.000043 -0.042058 0.002303 -0.002180 0.401219 14 C -0.042092 -0.041888 -0.085362 -0.002204 0.002567 0.278393 15 H 0.002871 -0.000789 0.000779 0.001966 0.000030 -0.047771 16 H -0.000789 -0.001496 0.002427 0.000043 -0.000055 -0.044534 13 14 15 16 1 C -0.000021 -0.000039 0.000319 -0.000041 2 H 0.000053 -0.000050 0.000021 0.000001 3 H 0.000000 -0.000062 -0.000001 0.000001 4 C 0.000073 -0.093914 -0.001973 0.003884 5 H 0.000003 0.000823 0.001000 -0.000043 6 C 0.000823 0.242375 -0.042092 -0.041888 7 H 0.001000 -0.042092 0.002871 -0.000789 8 H -0.000043 -0.041888 -0.000789 -0.001496 9 C -0.042058 -0.085362 0.000779 0.002427 10 H 0.002303 -0.002204 0.001966 0.000043 11 H -0.002180 0.002567 0.000030 -0.000055 12 C 0.401219 0.278393 -0.047771 -0.044534 13 H 0.461113 -0.039339 0.002139 -0.001734 14 C -0.039339 5.452880 0.391621 0.387515 15 H 0.002139 0.391621 0.496746 -0.023612 16 H -0.001734 0.387515 -0.023612 0.503370 Mulliken atomic charges: 1 1 C -0.399008 2 H 0.207181 3 H 0.205853 4 C -0.215150 5 H 0.216650 6 C -0.451222 7 H 0.218746 8 H 0.216951 9 C -0.399007 10 H 0.207181 11 H 0.205853 12 C -0.215152 13 H 0.216650 14 C -0.451223 15 H 0.218746 16 H 0.216951 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014026 4 C 0.001499 6 C -0.015524 9 C 0.014027 12 C 0.001498 14 C -0.015525 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.101627 2 H 0.035349 3 H 0.033122 4 C -0.015628 5 H 0.013824 6 C 0.090257 7 H -0.019704 8 H -0.035594 9 C -0.101626 10 H 0.035349 11 H 0.033122 12 C -0.015629 13 H 0.013824 14 C 0.090258 15 H -0.019704 16 H -0.035594 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033156 2 H 0.000000 3 H 0.000000 4 C -0.001804 5 H 0.000000 6 C 0.034960 7 H 0.000000 8 H 0.000000 9 C -0.033156 10 H 0.000000 11 H 0.000000 12 C -0.001804 13 H 0.000000 14 C 0.034960 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 651.6314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.2589 Z= 0.0000 Tot= 0.2589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0612 YY= -36.9696 ZZ= -37.3399 XY= -0.0116 XZ= -2.3116 YZ= -0.0053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2710 YY= 1.8206 ZZ= 1.4503 XY= -0.0116 XZ= -2.3116 YZ= -0.0053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0178 YYY= -1.8071 ZZZ= -0.0001 XYY= -0.0079 XXY= -2.6334 XXZ= 0.0022 XZZ= 0.0012 YZZ= -0.4779 YYZ= -0.0021 XYZ= -0.4511 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -534.6155 YYYY= -297.9864 ZZZZ= -91.4861 XXXY= -0.3877 XXXZ= -29.0242 YYYX= -0.1499 YYYZ= -0.0389 ZZZX= -12.2977 ZZZY= -0.0325 XXYY= -121.4040 XXZZ= -96.8880 YYZZ= -67.4404 XXYZ= -0.0439 YYXZ= -5.1336 ZZXY= -0.0671 N-N= 2.237082116821D+02 E-N=-9.857807811851D+02 KE= 2.312900560489D+02 Exact polarizability: 43.701 -0.062 70.715 -4.404 -0.009 49.852 Approx polarizability: 34.046 -0.063 61.581 -5.130 -0.011 46.373 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002951482 0.000562059 -0.000003952 2 1 0.000363595 0.000001514 -0.000010992 3 1 0.000301210 0.000146220 -0.000022789 4 6 0.000710590 0.000092096 0.000228170 5 1 -0.000040388 0.000057465 0.000022303 6 6 -0.000264411 -0.000637541 0.000705885 7 1 -0.000095867 -0.000147745 -0.000004081 8 1 -0.000050187 -0.000065063 0.000184621 9 6 -0.002954245 0.000548558 0.000003945 10 1 -0.000363667 -0.000000135 0.000010993 11 1 -0.000301890 0.000144833 0.000022804 12 6 -0.000710824 0.000088678 -0.000228061 13 1 0.000040188 0.000057624 -0.000022294 14 6 0.000267384 -0.000636393 -0.000705982 15 1 0.000096548 -0.000147330 0.000004077 16 1 0.000050484 -0.000064838 -0.000184645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954245 RMS 0.000673616 This type of calculation cannot be archived. WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 4 minutes 53.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 10 11:29:24 2013.