Entering Link 1 = C:\G09W\l1.exe PID= 1384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Allyl\MS_chair_ts_guess_OPT_FREQ_COPY.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g scrf=check guess=tcheck genchk geom=allcheck ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,29=7,38=1,40=1,42=50,44=3,71=1/1,23; 2/12=2,29=1,40=1/2; 3/5=5,11=1,14=-4,16=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=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,14=-2,16=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=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; Structure from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Allyl\MS_chair_ts_guess_OPT_FREQ_COPY.chk -------------------------- MS_chair_ts_guess_OPT_FREQ -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2190394215,1.7784453478,-3.0585824453 C,0,-0.23368797,0.6907565165,-2.19448063 C,0,-0.5436303941,-0.5792830939,-2.6648033574 H,0,0.0596445957,2.7448392615,-2.6762512742 H,0,0.3041961721,0.7717016816,-1.2662567569 H,0,-0.5129741765,-1.410307299,-1.9820091375 H,0,-1.2828694136,-0.6798849162,-3.4376989159 H,0,-0.9387950579,1.8180319683,-3.8551166442 C,0,1.0569882742,-0.9937574096,-3.8258417972 C,0,1.0717741501,0.0938699781,-4.6900959733 C,0,1.3815295083,1.3640214844,-4.2201758926 H,0,0.7785928629,-1.9602343352,-4.2081522724 H,0,0.5341190107,0.0125757167,-5.6184690021 H,0,1.3500870673,2.1950751214,-4.90289886 H,0,2.1204498111,1.4654583473,-3.4469923303 H,0,1.7767262512,-1.0332796296,-3.0293360306 Recover connectivity data from disk. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219039 1.778445 -3.058582 2 6 0 -0.233688 0.690757 -2.194481 3 6 0 -0.543630 -0.579283 -2.664803 4 1 0 0.059645 2.744839 -2.676251 5 1 0 0.304196 0.771702 -1.266257 6 1 0 -0.512974 -1.410307 -1.982009 7 1 0 -1.282869 -0.679885 -3.437699 8 1 0 -0.938795 1.818032 -3.855117 9 6 0 1.056988 -0.993757 -3.825842 10 6 0 1.071774 0.093870 -4.690096 11 6 0 1.381530 1.364021 -4.220176 12 1 0 0.778593 -1.960234 -4.208152 13 1 0 0.534119 0.012576 -5.618469 14 1 0 1.350087 2.195075 -4.902899 15 1 0 2.120450 1.465458 -3.446992 16 1 0 1.776726 -1.033280 -3.029336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 C 2.412324 1.389341 0.000000 4 H 1.075992 2.130118 3.378441 0.000000 5 H 2.121259 1.075858 2.121297 2.437450 0.000000 6 H 3.378395 2.130168 1.075987 4.251483 2.437464 7 H 2.705338 2.127212 1.074227 3.756445 3.056312 8 H 1.074282 2.127355 2.705572 1.801549 3.056473 9 C 3.146751 2.676709 2.020341 4.036503 3.199221 10 C 2.676907 2.878993 2.676654 3.479600 3.573697 11 C 2.020611 2.676874 3.146722 2.457181 3.199551 12 H 4.036645 3.479560 2.457077 5.000132 4.042682 13 H 3.199775 3.573955 3.199372 4.043147 4.423900 14 H 2.457080 3.479489 4.036372 2.631623 4.042901 15 H 2.392077 2.776853 3.448204 2.545147 2.921589 16 H 3.448149 2.776878 2.392290 4.164999 2.921430 6 7 8 9 10 6 H 0.000000 7 H 1.801468 0.000000 8 H 3.756598 2.555820 0.000000 9 C 2.457237 2.392510 3.448212 0.000000 10 C 3.479614 2.776966 2.777105 1.389276 0.000000 11 C 4.036760 3.448020 2.392342 2.412457 1.389265 12 H 2.631782 2.546079 4.165255 1.075985 2.130157 13 H 4.042875 2.921764 2.922081 2.121229 1.075899 14 H 5.000138 4.164693 2.545386 3.378552 2.130213 15 H 4.165468 4.023079 3.106421 2.705960 2.127506 16 H 2.545932 3.106891 4.023176 1.074247 2.127333 11 12 13 14 15 11 C 0.000000 12 H 3.378514 0.000000 13 H 2.121258 2.437363 0.000000 14 H 1.075988 4.251573 2.437447 0.000000 15 H 1.074293 3.757035 3.056571 1.801517 0.000000 16 H 2.705796 1.801422 3.056386 3.756931 2.556614 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): 4.5905283 4.0337257 2.4716252 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 231.7576786665 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: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Allyl\MS_chair_ts_guess_OPT_FREQ_COPY.chk B after Tr= 0.791745 0.741442 -6.505056 Rot= -0.045075 0.897435 -0.096568 -0.428081 Ang= 185.17 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) = -231.619322442 A.U. after 1 cycles Convg = 0.5874D-09 -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= 2.60D+01 3.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-01 2.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-07 9.32D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.52D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 3.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 3.13D-08. Inverted reduced A of dimension 315 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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03224 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65469 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20676 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34108 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88000 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38371 1.40628 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61265 1.62742 1.67683 Alpha virt. eigenvalues -- 1.77717 1.95838 2.00062 2.28242 2.30806 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373174 0.438559 -0.112864 0.387644 -0.042377 0.003386 2 C 0.438559 5.303759 0.438340 -0.044491 0.407687 -0.044478 3 C -0.112864 0.438340 5.373141 0.003386 -0.042379 0.387641 4 H 0.387644 -0.044491 0.003386 0.471763 -0.002378 -0.000062 5 H -0.042377 0.407687 -0.042379 -0.002378 0.468743 -0.002378 6 H 0.003386 -0.044478 0.387641 -0.000062 -0.002378 0.471764 7 H 0.000553 -0.049745 0.397072 -0.000042 0.002275 -0.024075 8 H 0.397086 -0.049719 0.000552 -0.024075 0.002274 -0.000042 9 C -0.018447 -0.055821 0.093486 0.000187 0.000217 -0.010557 10 C -0.055783 -0.052670 -0.055830 0.001083 0.000010 0.001083 11 C 0.093151 -0.055793 -0.018451 -0.010543 0.000217 0.000187 12 H 0.000187 0.001084 -0.010556 0.000000 -0.000016 -0.000292 13 H 0.000217 0.000010 0.000217 -0.000016 0.000004 -0.000016 14 H -0.010542 0.001084 0.000187 -0.000292 -0.000016 0.000000 15 H -0.021009 -0.006391 0.000460 -0.000564 0.000398 -0.000011 16 H 0.000460 -0.006386 -0.021006 -0.000011 0.000398 -0.000562 7 8 9 10 11 12 1 C 0.000553 0.397086 -0.018447 -0.055783 0.093151 0.000187 2 C -0.049745 -0.049719 -0.055821 -0.052670 -0.055793 0.001084 3 C 0.397072 0.000552 0.093486 -0.055830 -0.018451 -0.010556 4 H -0.000042 -0.024075 0.000187 0.001083 -0.010543 0.000000 5 H 0.002275 0.002274 0.000217 0.000010 0.000217 -0.000016 6 H -0.024075 -0.000042 -0.010557 0.001083 0.000187 -0.000292 7 H 0.474420 0.001856 -0.020992 -0.006381 0.000461 -0.000562 8 H 0.001856 0.474374 0.000461 -0.006385 -0.020993 -0.000011 9 C -0.020992 0.000461 5.373065 0.438337 -0.112811 0.387641 10 C -0.006381 -0.006385 0.438337 5.303694 0.438584 -0.044480 11 C 0.000461 -0.020993 -0.112811 0.438584 5.373098 0.003385 12 H -0.000562 -0.000011 0.387641 -0.044480 0.003385 0.471758 13 H 0.000398 0.000397 -0.042387 0.407689 -0.042378 -0.002379 14 H -0.000011 -0.000564 0.003384 -0.044481 0.387637 -0.000062 15 H -0.000005 0.000959 0.000558 -0.049702 0.397081 -0.000042 16 H 0.000959 -0.000005 0.397074 -0.049724 0.000556 -0.024080 13 14 15 16 1 C 0.000217 -0.010542 -0.021009 0.000460 2 C 0.000010 0.001084 -0.006391 -0.006386 3 C 0.000217 0.000187 0.000460 -0.021006 4 H -0.000016 -0.000292 -0.000564 -0.000011 5 H 0.000004 -0.000016 0.000398 0.000398 6 H -0.000016 0.000000 -0.000011 -0.000562 7 H 0.000398 -0.000011 -0.000005 0.000959 8 H 0.000397 -0.000564 0.000959 -0.000005 9 C -0.042387 0.003384 0.000558 0.397074 10 C 0.407689 -0.044481 -0.049702 -0.049724 11 C -0.042378 0.387637 0.397081 0.000556 12 H -0.002379 -0.000062 -0.000042 -0.024080 13 H 0.468748 -0.002377 0.002273 0.002274 14 H -0.002377 0.471749 -0.024079 -0.000042 15 H 0.002273 -0.024079 0.474374 0.001853 16 H 0.002274 -0.000042 0.001853 0.474411 Mulliken atomic charges: 1 1 C -0.433395 2 C -0.225030 3 C -0.433398 4 H 0.218412 5 H 0.207321 6 H 0.218410 7 H 0.223819 8 H 0.223836 9 C -0.433395 10 C -0.225046 11 C -0.433388 12 H 0.218425 13 H 0.207327 14 H 0.218426 15 H 0.223846 16 H 0.223830 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008854 2 C -0.017710 3 C 0.008832 9 C 0.008860 10 C -0.017719 11 C 0.008884 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084196 2 C -0.212496 3 C 0.084242 4 H 0.018042 5 H 0.027453 6 H 0.017992 7 H -0.009754 8 H -0.009702 9 C 0.084253 10 C -0.212437 11 C 0.084160 12 H 0.018003 13 H 0.027426 14 H 0.018056 15 H -0.009693 16 H -0.009743 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092536 2 C -0.185042 3 C 0.092481 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092513 10 C -0.185011 11 C 0.092523 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2570.5426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0003 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6249 YY= -36.0340 ZZ= -39.2360 XY= 1.4735 XZ= 3.8888 YZ= -1.1367 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6599 YY= 2.9310 ZZ= -0.2710 XY= 1.4735 XZ= 3.8888 YZ= -1.1367 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.3242 YYY= -42.4120 ZZZ= 405.1840 XYY= -13.9391 XXY= -15.0982 XXZ= 146.5469 XZZ= -43.2089 YZZ= -7.5735 YYZ= 123.1484 XYZ= -4.0190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.0920 YYYY= -343.9648 ZZZZ= -3036.3322 XXXY= -14.0464 XXXZ= 262.4451 YYYX= -11.5504 YYYZ= 142.4203 ZZZX= 383.4923 ZZZY= 112.3413 XXYY= -102.2487 XXZZ= -608.7798 YYZZ= -518.7965 XXYZ= 48.4566 YYXZ= 70.7240 ZZXY= 8.6049 N-N= 2.317576786665D+02 E-N=-1.001855894424D+03 KE= 2.312264015958D+02 Exact polarizability: 50.048 1.872 70.634 -6.009 -0.301 64.187 Approx polarizability: 46.033 1.950 68.949 -7.411 0.146 63.958 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 -0.000050308 -0.000001055 0.000027106 2 6 0.000005863 -0.000000215 -0.000025399 3 6 0.000028400 0.000024413 0.000008918 4 1 -0.000002410 0.000002561 -0.000006434 5 1 -0.000010307 0.000007947 -0.000001958 6 1 0.000013274 -0.000012415 -0.000007338 7 1 0.000002273 -0.000018041 -0.000021436 8 1 0.000021573 -0.000006049 0.000027749 9 6 -0.000041903 -0.000014955 0.000074327 10 6 -0.000001728 0.000081568 -0.000055654 11 6 0.000024728 -0.000039797 0.000017879 12 1 -0.000001286 -0.000003281 -0.000010246 13 1 0.000016819 0.000009444 0.000028604 14 1 0.000012414 -0.000009842 -0.000012725 15 1 -0.000016352 -0.000028336 -0.000043137 16 1 -0.000001051 0.000008053 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081568 RMS 0.000026058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654995 1.387518 0.399595 2 6 0 -0.651732 0.305195 1.246715 3 6 0 -0.946570 -0.979868 0.762818 4 1 0 -0.357442 2.353557 0.767191 5 1 0 -0.114396 0.382173 2.175603 6 1 0 -0.933560 -1.801536 1.458846 7 1 0 -1.710807 -1.072338 0.011253 8 1 0 -1.349440 1.421108 -0.418634 9 6 0 0.621027 -1.384688 -0.367669 10 6 0 0.653728 -0.291692 -1.248902 11 6 0 0.978587 0.963441 -0.792556 12 1 0 0.361516 -2.351518 -0.764715 13 1 0 0.115531 -0.376959 -2.176614 14 1 0 0.929512 1.803834 -1.462050 15 1 0 1.692478 1.073001 0.001965 16 1 0 1.366069 -1.430200 0.407151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374426 0.000000 3 C 2.412771 1.404447 0.000000 4 H 1.075591 2.124226 3.385086 0.000000 5 H 2.111201 1.075866 2.131579 2.434964 0.000000 6 H 3.371895 2.136058 1.076923 4.251481 2.439949 7 H 2.704891 2.132042 1.075853 3.760292 3.057538 8 H 1.073723 2.122604 2.706071 1.805465 3.055288 9 C 3.146752 2.661175 1.974649 4.027379 3.182903 10 C 2.692591 2.878994 2.661119 3.476268 3.573702 11 C 2.066314 2.692555 3.146723 2.479961 3.215968 12 H 4.045899 3.482908 2.434311 5.000136 4.042898 13 H 3.216200 3.573963 3.183052 4.042946 4.423905 14 H 2.479859 3.476155 4.027247 2.632103 4.042695 15 H 2.401596 2.763015 3.428957 2.535265 2.909766 16 H 3.467605 2.790696 2.382770 4.173360 2.933239 6 7 8 9 10 6 H 0.000000 7 H 1.797601 0.000000 8 H 3.752775 2.555907 0.000000 9 C 2.434473 2.382981 3.428969 0.000000 10 C 3.482960 2.790775 2.763279 1.404379 0.000000 11 C 4.046012 3.467469 2.401872 2.412900 1.374462 12 H 2.631335 2.555964 4.156903 1.076918 2.136049 13 H 4.043091 2.933569 2.910271 2.131508 1.075907 14 H 5.000136 4.173041 2.535512 3.385188 2.124316 15 H 4.157108 4.023048 3.090526 2.706450 2.122748 16 H 2.555826 3.122813 4.023166 1.075873 2.132168 11 12 13 14 15 11 C 0.000000 12 H 3.372018 0.000000 13 H 2.111197 2.439846 0.000000 14 H 1.075588 4.251569 2.434959 0.000000 15 H 1.073735 3.753211 3.055381 1.805428 0.000000 16 H 2.705357 1.797561 3.057614 3.760780 2.556704 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): 4.5904369 4.0328898 2.4712924 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 231.7565301569 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) = -231.620555765 A.U. after 10 cycles Convg = 0.7780D-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= 2.58D+01 3.04D+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= 7.83D-01 2.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 8.99D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 5.59D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-12 3.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 2.39D-08. Inverted reduced A of dimension 314 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 -0.009634143 0.001462402 0.008380331 2 6 0.000722224 0.003483846 -0.000337885 3 6 0.008710682 -0.004947342 -0.008267443 4 1 -0.000042914 -0.000072847 0.000060122 5 1 -0.000034450 0.000149076 0.000004837 6 1 -0.000086945 0.000176433 -0.000147006 7 1 -0.000054756 0.000000237 0.000451015 8 1 0.000688835 -0.000267302 -0.000006936 9 6 -0.009354373 0.000385853 0.009113745 10 6 0.000238920 0.003541010 -0.000903319 11 6 0.009278931 -0.003895340 -0.007934221 12 1 0.000151003 0.000186669 0.000066005 13 1 0.000077115 0.000129165 -0.000021852 14 1 0.000028713 -0.000110635 -0.000049967 15 1 -0.000727206 -0.000079867 0.000043567 16 1 0.000038365 -0.000141358 -0.000450992 ------------------------------------------------------------------- Cartesian Forces: Max 0.009634143 RMS 0.003809856 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 0.31440 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671982 1.389736 0.415233 2 6 0 -0.650506 0.311552 1.245897 3 6 0 -0.930364 -0.988495 0.748167 4 1 0 -0.358039 2.354974 0.769544 5 1 0 -0.115361 0.385176 2.176271 6 1 0 -0.935511 -1.800165 1.457260 7 1 0 -1.716575 -1.072759 0.016877 8 1 0 -1.339583 1.416038 -0.424153 9 6 0 0.603773 -1.383588 -0.351714 10 6 0 0.654234 -0.285286 -1.250256 11 6 0 0.994847 0.955974 -0.807293 12 1 0 0.364014 -2.350271 -0.763661 13 1 0 0.117080 -0.374633 -2.178095 14 1 0 0.930497 1.804108 -1.464794 15 1 0 1.682025 1.072533 0.008266 16 1 0 1.371436 -1.433732 0.402079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361229 0.000000 3 C 2.415282 1.419921 0.000000 4 H 1.075073 2.118495 3.392167 0.000000 5 H 2.102432 1.075824 2.142588 2.432669 0.000000 6 H 3.366116 2.141321 1.077798 4.251072 2.442405 7 H 2.704394 2.136191 1.077040 3.763175 3.058177 8 H 1.072824 2.117494 2.706210 1.808298 3.053457 9 C 3.147551 2.645576 1.928578 4.019844 3.168026 10 C 2.708948 2.879122 2.645591 3.474948 3.575316 11 C 2.112117 2.708884 3.147515 2.504779 3.234197 12 H 4.055950 3.486098 2.411530 5.001141 4.044215 13 H 3.234342 3.575438 3.168119 4.045376 4.426268 14 H 2.504824 3.474930 4.019780 2.637431 4.045311 15 H 2.409894 2.748004 3.408793 2.527066 2.898846 16 H 3.485355 2.801124 2.369873 4.180958 2.943935 6 7 8 9 10 6 H 0.000000 7 H 1.792731 0.000000 8 H 3.747927 2.555532 0.000000 9 C 2.411497 2.369913 3.408781 0.000000 10 C 3.486085 2.801156 2.748137 1.419927 0.000000 11 C 4.055957 3.485229 2.409983 2.415376 1.361234 12 H 2.631325 2.563226 4.147601 1.077804 2.141300 13 H 4.044242 2.944075 2.899084 2.142551 1.075826 14 H 5.001117 4.180754 2.527211 3.392212 2.118470 15 H 4.147707 4.019059 3.071660 2.706426 2.117523 16 H 2.563140 3.132810 4.019139 1.077045 2.136240 11 12 13 14 15 11 C 0.000000 12 H 3.366171 0.000000 13 H 2.102400 2.442282 0.000000 14 H 1.075072 4.251041 2.432562 0.000000 15 H 1.072817 3.748147 3.053443 1.808287 0.000000 16 H 2.704643 1.792733 3.058169 3.763409 2.555958 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): 4.5882465 4.0305950 2.4695122 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 231.7431676366 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) = -231.623983539 A.U. after 10 cycles Convg = 0.6675D-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= 2.51D+01 2.92D+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= 7.69D-01 2.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-03 2.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-07 8.86D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-09 7.44D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-12 3.85D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-14 2.04D-08. Inverted reduced A of dimension 315 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 -0.017283160 0.002988516 0.015076813 2 6 0.001285351 0.005504461 -0.000471011 3 6 0.016196287 -0.008589507 -0.014674849 4 1 -0.000223256 0.000056104 0.000268401 5 1 -0.000101141 0.000243889 0.000068389 6 1 -0.000102890 0.000226578 -0.000262780 7 1 -0.000171551 -0.000022425 0.000562740 8 1 0.001001311 -0.000426473 -0.000164550 9 6 -0.017216205 0.001131839 0.015926490 10 6 0.000214922 0.005502625 -0.001376551 11 6 0.016783901 -0.006647448 -0.014465472 12 1 0.000172437 0.000265913 0.000183459 13 1 0.000155532 0.000174394 -0.000137751 14 1 0.000220381 -0.000091816 -0.000262505 15 1 -0.001065881 -0.000074866 0.000251055 16 1 0.000133960 -0.000241784 -0.000521880 ------------------------------------------------------------------- Cartesian Forces: Max 0.017283160 RMS 0.006832883 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.62868 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689217 1.392716 0.430655 2 6 0 -0.649188 0.316988 1.245372 3 6 0 -0.913814 -0.996978 0.733532 4 1 0 -0.361620 2.357030 0.773792 5 1 0 -0.116931 0.387814 2.177562 6 1 0 -0.936388 -1.798905 1.454674 7 1 0 -1.719800 -1.073292 0.021334 8 1 0 -1.330056 1.411320 -0.428640 9 6 0 0.586239 -1.382278 -0.335877 10 6 0 0.654403 -0.279821 -1.251560 11 6 0 1.011569 0.949225 -0.822084 12 1 0 0.365316 -2.348524 -0.761559 13 1 0 0.119201 -0.373050 -2.180086 14 1 0 0.934324 1.803686 -1.469306 15 1 0 1.671812 1.072149 0.013604 16 1 0 1.374224 -1.436459 0.398159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350021 0.000000 3 C 2.419259 1.434752 0.000000 4 H 1.074693 2.113494 3.399398 0.000000 5 H 2.095000 1.075775 2.153577 2.430690 0.000000 6 H 3.360975 2.145528 1.078723 4.250383 2.444548 7 H 2.703857 2.139476 1.078269 3.765363 3.058323 8 H 1.072105 2.112691 2.706253 1.810546 3.051480 9 C 3.148801 2.629473 1.882086 4.014003 3.153577 10 C 2.726268 2.879270 2.629488 3.476684 3.577648 11 C 2.158405 2.726208 3.148769 2.532663 3.253701 12 H 4.065746 3.487398 2.387080 5.002797 4.044570 13 H 3.253835 3.577756 3.153661 4.050916 4.429873 14 H 2.532712 3.476673 4.013954 2.648990 4.050861 15 H 2.418915 2.733964 3.388959 2.522627 2.889745 16 H 3.501867 2.808299 2.353877 4.188653 2.952591 6 7 8 9 10 6 H 0.000000 7 H 1.787376 0.000000 8 H 3.742645 2.554932 0.000000 9 C 2.387057 2.353909 3.388950 0.000000 10 C 3.487396 2.808326 2.734087 1.434759 0.000000 11 C 4.065757 3.501757 2.418995 2.419340 1.350026 12 H 2.628347 2.566485 4.137820 1.078724 2.145508 13 H 4.044603 2.952713 2.889963 2.153549 1.075776 14 H 5.002788 4.188482 2.522766 3.399440 2.113474 15 H 4.137915 4.013229 3.053167 2.706440 2.112720 16 H 2.566421 3.137972 4.013299 1.078269 2.139515 11 12 13 14 15 11 C 0.000000 12 H 3.361020 0.000000 13 H 2.094971 2.444440 0.000000 14 H 1.074694 4.250356 2.430599 0.000000 15 H 1.072103 3.742835 3.051472 1.810541 0.000000 16 H 2.704071 1.787373 3.058311 3.765565 2.555300 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): 4.5849010 4.0265358 2.4666240 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 231.7205931026 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) = -231.628980770 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= 2.43D+01 2.75D+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= 7.50D-01 2.02D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-05 1.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-07 9.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-09 8.22D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-12 4.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-14 2.25D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022346509 0.004658003 0.019124697 2 6 0.001771541 0.005849465 -0.000314964 3 6 0.021173723 -0.010621291 -0.018582698 4 1 -0.000635569 0.000218839 0.000586693 5 1 -0.000214156 0.000265281 0.000169866 6 1 0.000012345 0.000205582 -0.000427881 7 1 -0.000003094 -0.000074114 0.000483078 8 1 0.001130971 -0.000480747 -0.000162275 9 6 -0.022378217 0.001841545 0.020052638 10 6 -0.000168263 0.005893918 -0.001653500 11 6 0.021927528 -0.007748677 -0.018606550 12 1 0.000062085 0.000326975 0.000340295 13 1 0.000266219 0.000131340 -0.000235768 14 1 0.000646070 -0.000155041 -0.000596450 15 1 -0.001208498 -0.000091022 0.000257445 16 1 -0.000036177 -0.000220054 -0.000434626 ------------------------------------------------------------------- Cartesian Forces: Max 0.022378217 RMS 0.008741015 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.94296 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706739 1.396487 0.445870 2 6 0 -0.647764 0.321323 1.245122 3 6 0 -0.896981 -1.005117 0.719053 4 1 0 -0.369161 2.360030 0.780560 5 1 0 -0.119341 0.389907 2.179603 6 1 0 -0.935630 -1.798073 1.450753 7 1 0 -1.720012 -1.074170 0.024056 8 1 0 -1.321484 1.407279 -0.431715 9 6 0 0.568515 -1.380631 -0.320311 10 6 0 0.654173 -0.275419 -1.252774 11 6 0 1.028784 0.943187 -0.836919 12 1 0 0.364985 -2.346316 -0.758134 13 1 0 0.121965 -0.372428 -2.182578 14 1 0 0.942097 1.802274 -1.476333 15 1 0 1.662629 1.071685 0.017429 16 1 0 1.374092 -1.438164 0.395863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340992 0.000000 3 C 2.424567 1.448552 0.000000 4 H 1.074426 2.109446 3.406845 0.000000 5 H 2.089036 1.075727 2.164260 2.429221 0.000000 6 H 3.356694 2.148718 1.079656 4.249690 2.446387 7 H 2.703478 2.141989 1.079430 3.767072 3.058112 8 H 1.071533 2.108313 2.706312 1.812254 3.049455 9 C 3.150506 2.612769 1.835474 4.010449 3.139668 10 C 2.744584 2.879345 2.612784 3.482420 3.580809 11 C 2.205236 2.744526 3.150478 2.564748 3.274708 12 H 4.075143 3.486401 2.360816 5.005621 4.043733 13 H 3.274835 3.580908 3.139746 4.060507 4.434862 14 H 2.564797 3.482412 4.010408 2.669092 4.060455 15 H 2.429601 2.721799 3.370012 2.523959 2.883615 16 H 3.516760 2.811572 2.334470 4.196808 2.958701 6 7 8 9 10 6 H 0.000000 7 H 1.781783 0.000000 8 H 3.737225 2.554241 0.000000 9 C 2.360800 2.334494 3.370008 0.000000 10 C 3.486403 2.811593 2.721917 1.448558 0.000000 11 C 4.075153 3.516659 2.429677 2.424637 1.340996 12 H 2.621326 2.564642 4.127978 1.079657 2.148700 13 H 4.043768 2.958810 2.883820 2.164236 1.075728 14 H 5.005616 4.196657 2.524093 3.406881 2.109428 15 H 4.128060 4.005870 3.036327 2.706475 2.108337 16 H 2.564594 3.137548 4.005941 1.079430 2.142023 11 12 13 14 15 11 C 0.000000 12 H 3.356735 0.000000 13 H 2.089010 2.446290 0.000000 14 H 1.074428 4.249667 2.429142 0.000000 15 H 1.071531 3.737392 3.049448 1.812250 0.000000 16 H 2.703668 1.781781 3.058099 3.767250 2.554566 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): 4.5806971 4.0203349 2.4626036 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 231.6875062674 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) = -231.634849372 A.U. after 11 cycles Convg = 0.3004D-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= 2.35D+01 2.64D+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= 7.31D-01 1.92D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-05 1.66D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-07 9.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-09 7.87D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-12 4.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-14 2.18D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024930971 0.006047184 0.020837302 2 6 0.002094254 0.004957431 -0.000039359 3 6 0.023532188 -0.011035061 -0.020039716 4 1 -0.001194205 0.000397740 0.000983235 5 1 -0.000338951 0.000207812 0.000278925 6 1 0.000218303 0.000135250 -0.000615248 7 1 0.000294280 -0.000124441 0.000273260 8 1 0.001058635 -0.000416240 -0.000043268 9 6 -0.024696290 0.002548940 0.021459981 10 6 -0.000724768 0.005078322 -0.001642882 11 6 0.024707962 -0.007709495 -0.020558161 12 1 -0.000146942 0.000376953 0.000530917 13 1 0.000367002 0.000011235 -0.000315242 14 1 0.001213829 -0.000265643 -0.001004392 15 1 -0.001127319 -0.000088944 0.000127456 16 1 -0.000327007 -0.000121043 -0.000232808 ------------------------------------------------------------------- Cartesian Forces: Max 0.024930971 RMS 0.009581143 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 1.25722 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724587 1.400952 0.460953 2 6 0 -0.646243 0.324531 1.245100 3 6 0 -0.880100 -1.012706 0.704920 4 1 0 -0.381392 2.364123 0.790446 5 1 0 -0.122669 0.391210 2.182406 6 1 0 -0.933038 -1.797850 1.445395 7 1 0 -1.717340 -1.075349 0.024847 8 1 0 -1.314380 1.404310 -0.433131 9 6 0 0.550875 -1.378583 -0.305250 10 6 0 0.653543 -0.272090 -1.253848 11 6 0 1.046500 0.937740 -0.851837 12 1 0 0.362788 -2.343720 -0.753237 13 1 0 0.125376 -0.373010 -2.185499 14 1 0 0.954539 1.799630 -1.486453 15 1 0 1.655067 1.071285 0.019406 16 1 0 1.371183 -1.438771 0.395367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334056 0.000000 3 C 2.430936 1.461057 0.000000 4 H 1.074266 2.106369 3.414528 0.000000 5 H 2.084534 1.075694 2.174316 2.428348 0.000000 6 H 3.353343 2.151016 1.080535 4.249152 2.447829 7 H 2.703297 2.143812 1.080459 3.768404 3.057586 8 H 1.071100 2.104470 2.706608 1.813519 3.047554 9 C 3.152727 2.595626 1.789413 4.009678 3.126382 10 C 2.763847 2.879261 2.595640 3.492828 3.584733 11 C 2.252717 2.763792 3.152700 2.602026 3.297314 12 H 4.084019 3.482967 2.332936 5.010045 4.041474 13 H 3.297436 3.584825 3.126454 4.074918 4.441188 14 H 2.602075 3.492821 4.009645 2.699562 4.074868 15 H 2.442621 2.712194 3.352614 2.532410 2.881218 16 H 3.529954 2.810923 2.312062 4.205901 2.962083 6 7 8 9 10 6 H 0.000000 7 H 1.776258 0.000000 8 H 3.732039 2.553592 0.000000 9 C 2.332925 2.312080 3.352615 0.000000 10 C 3.482972 2.810938 2.712308 1.461063 0.000000 11 C 4.084029 3.529860 2.442695 2.430998 1.334060 12 H 2.609812 2.557559 4.118628 1.080536 2.151000 13 H 4.041510 2.962180 2.881416 2.174295 1.075695 14 H 5.010044 4.205766 2.532540 3.414560 2.106354 15 H 4.118697 3.997649 3.022138 2.706750 2.104490 16 H 2.557524 3.131826 3.997721 1.080459 2.143842 11 12 13 14 15 11 C 0.000000 12 H 3.353381 0.000000 13 H 2.084512 2.447741 0.000000 14 H 1.074267 4.249132 2.428279 0.000000 15 H 1.071098 3.732187 3.047548 1.813515 0.000000 16 H 2.703468 1.776256 3.057572 3.768564 2.553883 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): 4.5761128 4.0112642 2.4573763 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 231.6416474124 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) = -231.641001818 A.U. after 11 cycles Convg = 0.2394D-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= 2.29D+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= 7.14D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.63D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-07 9.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-09 7.10D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-14 2.04D-08. Inverted reduced A of dimension 315 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 -0.025578740 0.006869303 0.020957868 2 6 0.002231695 0.003527160 0.000200230 3 6 0.023509663 -0.010171279 -0.019496027 4 1 -0.001785966 0.000552666 0.001396108 5 1 -0.000454996 0.000098313 0.000370538 6 1 0.000431929 0.000040911 -0.000770924 7 1 0.000581905 -0.000155303 0.000023207 8 1 0.000842184 -0.000262287 0.000137329 9 6 -0.024471704 0.003154525 0.020670377 10 6 -0.001242679 0.003735594 -0.001418338 11 6 0.025542518 -0.007169176 -0.020906609 12 1 -0.000370889 0.000396946 0.000698800 13 1 0.000446339 -0.000148303 -0.000361949 14 1 0.001806558 -0.000412056 -0.001418714 15 1 -0.000886287 -0.000063064 -0.000083156 16 1 -0.000601530 0.000006051 0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.025578740 RMS 0.009579038 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= -0.0033020533 Current lowest Hessian eigenvalue = 0.0004464732 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.57146 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742840 1.405953 0.476082 2 6 0 -0.644654 0.326694 1.245249 3 6 0 -0.863571 -1.019527 0.691387 4 1 0 -0.398868 2.369307 0.803995 5 1 0 -0.126988 0.391529 2.185946 6 1 0 -0.928759 -1.798279 1.438742 7 1 0 -1.712258 -1.076679 0.023765 8 1 0 -1.309141 1.402777 -0.432707 9 6 0 0.533748 -1.376120 -0.290988 10 6 0 0.652568 -0.269749 -1.254752 11 6 0 1.064746 0.932659 -0.866952 12 1 0 0.358850 -2.340861 -0.746982 13 1 0 0.129453 -0.374985 -2.188760 14 1 0 0.972161 1.795429 -1.500159 15 1 0 1.649599 1.071117 0.019264 16 1 0 1.365993 -1.438285 0.396586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328931 0.000000 3 C 2.438008 1.472073 0.000000 4 H 1.074194 2.104134 3.422400 0.000000 5 H 2.081337 1.075683 2.183424 2.428026 0.000000 6 H 3.350878 2.152595 1.081316 4.248818 2.448756 7 H 2.703299 2.145053 1.081321 3.769425 3.056753 8 H 1.070796 2.101198 2.707338 1.814444 3.045891 9 C 3.155630 2.578417 1.744912 4.012104 3.113898 10 C 2.784049 2.878981 2.578429 3.508358 3.589345 11 C 2.301112 2.783996 3.155606 2.645409 3.321632 12 H 4.092459 3.477334 2.304157 5.016507 4.037828 13 H 3.321749 3.589431 3.113965 4.094734 4.448748 14 H 2.645458 3.508352 4.012076 2.741931 4.094683 15 H 2.458569 2.705698 3.337448 2.548984 2.883160 16 H 3.541636 2.806792 2.287623 4.216452 2.962941 6 7 8 9 10 6 H 0.000000 7 H 1.771083 0.000000 8 H 3.727435 2.553150 0.000000 9 C 2.304151 2.287636 3.337453 0.000000 10 C 3.477341 2.806803 2.705809 1.472078 0.000000 11 C 4.092469 3.541548 2.458642 2.438063 1.328934 12 H 2.594171 2.545918 4.110449 1.081316 2.152581 13 H 4.037865 2.963029 2.883351 2.183407 1.075684 14 H 5.016509 4.216332 2.549111 3.422429 2.104121 15 H 4.110508 3.989377 3.011381 2.707461 2.101216 16 H 2.545893 3.121760 3.989449 1.081321 2.145080 11 12 13 14 15 11 C 0.000000 12 H 3.350912 0.000000 13 H 2.081318 2.448677 0.000000 14 H 1.074195 4.248802 2.427967 0.000000 15 H 1.070795 3.727567 3.045886 1.814441 0.000000 16 H 2.703451 1.771081 3.056739 3.769569 2.553409 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): 4.5718046 3.9981404 2.4507511 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 231.5782712417 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) = -231.647008622 A.U. after 11 cycles Convg = 0.1849D-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= 2.23D+01 2.50D+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= 7.00D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-07 9.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-09 6.51D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-12 3.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-14 2.02D-08. Inverted reduced A of dimension 314 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 -0.024889457 0.007056916 0.020165920 2 6 0.002168308 0.002105321 0.000363245 3 6 0.021489698 -0.008461369 -0.017475716 4 1 -0.002309130 0.000646676 0.001766903 5 1 -0.000548253 -0.000030341 0.000430890 6 1 0.000574353 -0.000042821 -0.000848841 7 1 0.000761415 -0.000152099 -0.000189316 8 1 0.000556273 -0.000062295 0.000329755 9 6 -0.022164434 0.003533723 0.018300621 10 6 -0.001561475 0.002372217 -0.001115243 11 6 0.024961675 -0.006563690 -0.020247390 12 1 -0.000526782 0.000383048 0.000792831 13 1 0.000499986 -0.000309264 -0.000373934 14 1 0.002319026 -0.000582478 -0.001776783 15 1 -0.000566655 -0.000017338 -0.000316611 16 1 -0.000764549 0.000123793 0.000193669 ------------------------------------------------------------------- Cartesian Forces: Max 0.024961675 RMS 0.008980369 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88568 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761644 1.411322 0.491527 2 6 0 -0.643074 0.327962 1.245546 3 6 0 -0.847963 -1.025349 0.678784 4 1 0 -0.421982 2.375425 0.821714 5 1 0 -0.132359 0.390734 2.190185 6 1 0 -0.923311 -1.799232 1.431176 7 1 0 -1.705541 -1.077894 0.021110 8 1 0 -1.306062 1.402992 -0.430288 9 6 0 0.517731 -1.373288 -0.277885 10 6 0 0.651358 -0.268273 -1.255510 11 6 0 1.083605 0.927667 -0.882459 12 1 0 0.353687 -2.337881 -0.739747 13 1 0 0.134221 -0.378473 -2.192282 14 1 0 0.995277 1.789265 -1.517863 15 1 0 1.646584 1.071336 0.016771 16 1 0 1.359324 -1.436764 0.399188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325245 0.000000 3 C 2.445380 1.481435 0.000000 4 H 1.074192 2.102527 3.430329 0.000000 5 H 2.079192 1.075692 2.191282 2.428084 0.000000 6 H 3.349140 2.153589 1.081973 4.248593 2.449011 7 H 2.703411 2.145812 1.082005 3.770133 3.055595 8 H 1.070609 2.098491 2.708641 1.815140 3.044524 9 C 3.159564 2.561749 1.703348 4.018088 3.102541 10 C 2.805308 2.878599 2.561761 3.529315 3.594624 11 C 2.350893 2.805257 3.159542 2.695737 3.347836 12 H 4.100795 3.470107 2.275727 5.025443 4.033124 13 H 3.347950 3.594704 3.102604 4.120375 4.457439 14 H 2.695785 3.529310 4.018064 2.797468 4.120324 15 H 2.478012 2.702781 3.325223 2.574402 2.889911 16 H 3.552270 2.800032 2.262643 4.228991 2.961848 6 7 8 9 10 6 H 0.000000 7 H 1.766493 0.000000 8 H 3.723679 2.553065 0.000000 9 C 2.275723 2.262651 3.325233 0.000000 10 C 3.470115 2.800039 2.702889 1.481440 0.000000 11 C 4.100804 3.552189 2.478083 2.445428 1.325247 12 H 2.575611 2.531184 4.104225 1.081974 2.153577 13 H 4.033160 2.961928 2.890096 2.191267 1.075693 14 H 5.025447 4.228884 2.574526 3.430355 2.102516 15 H 4.104273 3.981953 3.004658 2.708748 2.098506 16 H 2.531167 3.108879 3.982025 1.082006 2.145836 11 12 13 14 15 11 C 0.000000 12 H 3.349172 0.000000 13 H 2.079175 2.448939 0.000000 14 H 1.074193 4.248580 2.428034 0.000000 15 H 1.070607 3.723797 3.044520 1.815137 0.000000 16 H 2.703548 1.766491 3.055580 3.770262 2.553297 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): 4.5684894 3.9792140 2.4423447 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 231.4859021435 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) = -231.652581445 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= 2.19D+01 2.46D+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= 6.88D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-03 2.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-05 1.75D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-07 9.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-09 6.45D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-14 2.35D-08. Inverted reduced A of dimension 314 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 -0.023353173 0.006716044 0.018918876 2 6 0.001885260 0.000986025 0.000505128 3 6 0.017949076 -0.006306384 -0.014474024 4 1 -0.002691173 0.000657765 0.002049306 5 1 -0.000609266 -0.000149495 0.000457175 6 1 0.000599909 -0.000088876 -0.000827940 7 1 0.000794512 -0.000109606 -0.000319607 8 1 0.000260475 0.000142621 0.000502412 9 6 -0.018317696 0.003604961 0.014926579 10 6 -0.001588073 0.001233287 -0.000879139 11 6 0.023445564 -0.006071383 -0.019025822 12 1 -0.000564460 0.000341164 0.000786455 13 1 0.000526508 -0.000442189 -0.000358114 14 1 0.002677567 -0.000763068 -0.002030919 15 1 -0.000235300 0.000036561 -0.000532491 16 1 -0.000779729 0.000212574 0.000302126 ------------------------------------------------------------------- Cartesian Forces: Max 0.023445564 RMS 0.008008512 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19984 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781165 1.416909 0.507597 2 6 0 -0.641648 0.328522 1.246049 3 6 0 -0.834026 -1.029929 0.667534 4 1 0 -0.450886 2.382168 0.844010 5 1 0 -0.138806 0.388777 2.195091 6 1 0 -0.917550 -1.800423 1.423291 7 1 0 -1.698174 -1.078627 0.017361 8 1 0 -1.305403 1.405207 -0.425705 9 6 0 0.503592 -1.370197 -0.266385 10 6 0 0.650102 -0.267549 -1.256230 11 6 0 1.103185 0.922486 -0.898596 12 1 0 0.348176 -2.334933 -0.732149 13 1 0 0.139692 -0.383515 -2.196016 14 1 0 1.023937 1.780685 -1.539843 15 1 0 1.646333 1.072050 0.011696 16 1 0 1.352205 -1.434283 0.402643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322635 0.000000 3 C 2.452630 1.488985 0.000000 4 H 1.074236 2.101307 3.438073 0.000000 5 H 2.077815 1.075715 2.197610 2.428255 0.000000 6 H 3.347884 2.154053 1.082500 4.248225 2.448411 7 H 2.703505 2.146156 1.082520 3.770434 3.054081 8 H 1.070521 2.096326 2.710582 1.815717 3.043461 9 C 3.165061 2.546502 1.666496 4.027933 3.092819 10 C 2.827899 2.878422 2.546513 3.555866 3.600661 11 C 2.402626 2.827850 3.165040 2.753632 3.376135 12 H 4.109587 3.462226 2.249389 5.037244 4.027963 13 H 3.376245 3.600736 3.092878 4.152053 4.467194 14 H 2.753677 3.555861 4.027914 2.866992 4.152001 15 H 2.501518 2.703945 3.316718 2.609116 2.901861 16 H 3.562524 2.791820 2.239034 4.243965 2.959651 6 7 8 9 10 6 H 0.000000 7 H 1.762669 0.000000 8 H 3.720925 2.553431 0.000000 9 C 2.249388 2.239040 3.316733 0.000000 10 C 3.462235 2.791824 2.704050 1.488990 0.000000 11 C 4.109594 3.562449 2.501589 2.452671 1.322637 12 H 2.556107 2.515476 4.100839 1.082500 2.154042 13 H 4.027998 2.959725 2.902039 2.197598 1.075715 14 H 5.037249 4.243871 2.609236 3.438097 2.101297 15 H 4.100878 3.976326 3.002510 2.710674 2.096339 16 H 2.515466 3.095116 3.976398 1.082520 2.146177 11 12 13 14 15 11 C 0.000000 12 H 3.347913 0.000000 13 H 2.077801 2.448347 0.000000 14 H 1.074236 4.248216 2.428212 0.000000 15 H 1.070519 3.721028 3.043457 1.815714 0.000000 16 H 2.703626 1.762668 3.054067 3.770548 2.553635 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): 4.5668544 3.9522461 2.4315696 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 231.3436923706 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) = -231.657555527 A.U. after 11 cycles Convg = 0.1699D-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= 2.16D+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= 6.78D-01 1.74D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-05 1.74D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-07 1.02D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.66D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 3.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.41D-08. Inverted reduced A of dimension 314 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 -0.021323143 0.006034962 0.017478054 2 6 0.001373436 0.000273646 0.000715843 3 6 0.013526996 -0.004072429 -0.011004299 4 1 -0.002889293 0.000583190 0.002209798 5 1 -0.000632573 -0.000239028 0.000454466 6 1 0.000506437 -0.000088841 -0.000717918 7 1 0.000696521 -0.000034497 -0.000360541 8 1 -0.000008378 0.000320174 0.000639180 9 6 -0.013621254 0.003366982 0.011123000 10 6 -0.001290185 0.000382690 -0.000828107 11 6 0.021372687 -0.005697150 -0.017533868 12 1 -0.000479226 0.000281480 0.000686262 13 1 0.000525720 -0.000528957 -0.000325958 14 1 0.002841675 -0.000934354 -0.002150398 15 1 0.000064482 0.000084071 -0.000706844 16 1 -0.000663900 0.000268061 0.000321331 ------------------------------------------------------------------- Cartesian Forces: Max 0.021372687 RMS 0.006879581 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51390 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801460 1.422572 0.524528 2 6 0 -0.640625 0.328592 1.246920 3 6 0 -0.822585 -1.033046 0.658100 4 1 0 -0.485179 2.389060 0.870922 5 1 0 -0.146248 0.385721 2.200622 6 1 0 -0.912559 -1.801467 1.415798 7 1 0 -1.691220 -1.078453 0.013085 8 1 0 -1.307420 1.409561 -0.418785 9 6 0 0.492164 -1.367010 -0.256962 10 6 0 0.649089 -0.267493 -1.257125 11 6 0 1.123493 0.916895 -0.915539 12 1 0 0.343428 -2.332179 -0.724937 13 1 0 0.145805 -0.390020 -2.199947 14 1 0 1.057626 1.769350 -1.566005 15 1 0 1.649121 1.073261 0.003845 16 1 0 1.345742 -1.430917 0.406326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320800 0.000000 3 C 2.459339 1.494615 0.000000 4 H 1.074300 2.100255 3.445279 0.000000 5 H 2.076934 1.075742 2.202205 2.428240 0.000000 6 H 3.346810 2.153977 1.082900 4.247360 2.446829 7 H 2.703400 2.146130 1.082881 3.770155 3.052223 8 H 1.070516 2.094681 2.713130 1.816272 3.042675 9 C 3.172690 2.533760 1.636288 4.041706 3.085346 10 C 2.852140 2.879049 2.533769 3.587816 3.607668 11 C 2.456613 2.852095 3.172670 2.818960 3.406589 12 H 4.119477 3.454893 2.227134 5.052075 4.023140 13 H 3.406695 3.607738 3.085401 4.189470 4.477955 14 H 2.819004 3.587811 4.041690 2.950067 4.189418 15 H 2.529522 2.709743 3.312690 2.652996 2.919228 16 H 3.573074 2.783546 2.218860 4.261496 2.957314 6 7 8 9 10 6 H 0.000000 7 H 1.759734 0.000000 8 H 3.719182 2.554218 0.000000 9 C 2.227134 2.218863 3.312709 0.000000 10 C 3.454901 2.783547 2.709844 1.494620 0.000000 11 C 4.119482 3.573005 2.529590 2.459375 1.320802 12 H 2.538091 2.501259 4.101177 1.082900 2.153969 13 H 4.023175 2.957383 2.919400 2.202195 1.075742 14 H 5.052080 4.261415 2.653112 3.445300 2.100247 15 H 4.101205 3.973391 3.005470 2.713208 2.094692 16 H 2.501253 3.082533 3.973462 1.082881 2.146148 11 12 13 14 15 11 C 0.000000 12 H 3.346837 0.000000 13 H 2.076922 2.446773 0.000000 14 H 1.074301 4.247354 2.428204 0.000000 15 H 1.070515 3.719272 3.042672 1.816269 0.000000 16 H 2.703506 1.759733 3.052208 3.770253 2.554396 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): 4.5674639 3.9151185 2.4177955 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 231.1247057552 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) = -231.661885331 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= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-05 1.67D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.86D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-12 3.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 2.25D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019057500 0.005213873 0.015985412 2 6 0.000664066 -0.000048800 0.001053559 3 6 0.009071225 -0.002101063 -0.007658571 4 1 -0.002890145 0.000442252 0.002231411 5 1 -0.000618216 -0.000288819 0.000432629 6 1 0.000334871 -0.000054967 -0.000558879 7 1 0.000523438 0.000054921 -0.000335481 8 1 -0.000230701 0.000448041 0.000733250 9 6 -0.008955957 0.002920845 0.007522130 10 6 -0.000704959 -0.000205406 -0.001013165 11 6 0.019038247 -0.005371904 -0.015958493 12 1 -0.000312001 0.000216418 0.000532327 13 1 0.000499900 -0.000563526 -0.000290039 14 1 0.002804309 -0.001069826 -0.002125904 15 1 0.000308237 0.000112188 -0.000826958 16 1 -0.000474814 0.000295772 0.000276773 ------------------------------------------------------------------- Cartesian Forces: Max 0.019057500 RMS 0.005804572 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 2.82785 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822327 1.428164 0.542338 2 6 0 -0.640328 0.328420 1.248406 3 6 0 -0.814174 -1.034627 0.650752 4 1 0 -0.523492 2.395520 0.901730 5 1 0 -0.154431 0.381783 2.206702 6 1 0 -0.909297 -1.802038 1.409264 7 1 0 -1.685511 -1.077050 0.008781 8 1 0 -1.312256 1.415942 -0.409481 9 6 0 0.483967 -1.363889 -0.249871 10 6 0 0.648687 -0.268045 -1.258493 11 6 0 1.144294 0.910809 -0.933266 12 1 0 0.340430 -2.329756 -0.718706 13 1 0 0.152378 -0.397696 -2.204083 14 1 0 1.094903 1.755319 -1.595539 15 1 0 1.655054 1.074816 -0.006787 16 1 0 1.340805 -1.426751 0.409698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319504 0.000000 3 C 2.465189 1.498436 0.000000 4 H 1.074357 2.099223 3.451578 0.000000 5 H 2.076320 1.075766 2.205098 2.427817 0.000000 6 H 3.345643 2.153387 1.083194 4.245696 2.444341 7 H 2.702936 2.145792 1.083122 3.769136 3.050123 8 H 1.070579 2.093509 2.716149 1.816864 3.042114 9 C 3.182696 2.524437 1.613910 4.058856 3.080531 10 C 2.878193 2.881297 2.524445 3.624243 3.615916 11 C 2.512501 2.878149 3.182677 2.890170 3.438888 12 H 4.130883 3.449249 2.210404 5.069557 4.019371 13 H 3.438989 3.615980 3.080582 4.231422 4.489626 14 H 2.890211 3.624237 4.058842 3.043914 4.231368 15 H 2.561993 2.720551 3.313487 2.704759 2.941779 16 H 3.584310 2.776499 2.203589 4.281058 2.955630 6 7 8 9 10 6 H 0.000000 7 H 1.757689 0.000000 8 H 3.718280 2.555243 0.000000 9 C 2.210405 2.203591 3.313510 0.000000 10 C 3.449257 2.776500 2.720648 1.498440 0.000000 11 C 4.130886 3.584248 2.562059 2.465220 1.319506 12 H 2.523601 2.490572 4.105757 1.083194 2.153380 13 H 4.019404 2.955694 2.941943 2.205091 1.075767 14 H 5.069561 4.280988 2.704870 3.451597 2.099216 15 H 4.105775 3.973682 3.013878 2.716214 2.093518 16 H 2.490569 3.072721 3.973750 1.083123 2.145807 11 12 13 14 15 11 C 0.000000 12 H 3.345668 0.000000 13 H 2.076310 2.444292 0.000000 14 H 1.074357 4.245692 2.427787 0.000000 15 H 1.070578 3.718357 3.042111 1.816862 0.000000 16 H 2.703027 1.757687 3.050109 3.769219 2.555397 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): 4.5706182 3.8671291 2.4007389 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 230.8094828325 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) = -231.665626037 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= 2.13D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 7.01D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-12 3.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 2.05D-08. Inverted reduced A of dimension 314 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 -0.016766722 0.004412947 0.014522108 2 6 -0.000140578 -0.000088772 0.001493147 3 6 0.005423630 -0.000639071 -0.004991949 4 1 -0.002716657 0.000277020 0.002125827 5 1 -0.000574179 -0.000300837 0.000403111 6 1 0.000152247 -0.000012369 -0.000407025 7 1 0.000347412 0.000134881 -0.000283564 8 1 -0.000396571 0.000516193 0.000783876 9 6 -0.005173659 0.002440527 0.004691260 10 6 0.000041828 -0.000593910 -0.001380717 11 6 0.016683664 -0.005031070 -0.014418412 12 1 -0.000131530 0.000158688 0.000382914 13 1 0.000455730 -0.000553452 -0.000260213 14 1 0.002598128 -0.001140936 -0.001980916 15 1 0.000483789 0.000114625 -0.000889361 16 1 -0.000286533 0.000305537 0.000209915 ------------------------------------------------------------------- Cartesian Forces: Max 0.016766722 RMS 0.004926624 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 3.14179 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843373 1.433565 0.560846 2 6 0 -0.641032 0.328229 1.250729 3 6 0 -0.808632 -1.034846 0.645289 4 1 0 -0.563704 2.401070 0.935019 5 1 0 -0.163001 0.377273 2.213228 6 1 0 -0.908133 -1.802053 1.403760 7 1 0 -1.681295 -1.074359 0.004663 8 1 0 -1.319791 1.423932 -0.397970 9 6 0 0.478810 -1.360884 -0.244873 10 6 0 0.649207 -0.269145 -1.260601 11 6 0 1.165187 0.904279 -0.951584 12 1 0 0.339554 -2.327707 -0.713538 13 1 0 0.159152 -0.406137 -2.208442 14 1 0 1.133662 1.739168 -1.627049 15 1 0 1.663916 1.076423 -0.019904 16 1 0 1.337636 -1.421866 0.412549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318578 0.000000 3 C 2.470100 1.500873 0.000000 4 H 1.074376 2.098171 3.456798 0.000000 5 H 2.075819 1.075790 2.206661 2.426960 0.000000 6 H 3.344238 2.152409 1.083414 4.243182 2.441295 7 H 2.702061 2.145245 1.083284 3.767383 3.047984 8 H 1.070698 2.092722 2.719423 1.817504 3.041712 9 C 3.194730 2.518725 1.598811 4.078147 3.078209 10 C 2.905974 2.885888 2.518732 3.663598 3.625607 11 C 2.569417 2.905933 3.194711 2.964577 3.472442 12 H 4.143735 3.445850 2.199143 5.088707 4.016894 13 H 3.472538 3.625666 3.078257 4.276012 4.502075 14 H 2.964615 3.663590 4.078134 3.143780 4.275958 15 H 2.598330 2.736254 3.318649 2.762039 2.968722 16 H 3.596148 2.771372 2.193266 4.301501 2.954870 6 7 8 9 10 6 H 0.000000 7 H 1.756357 0.000000 8 H 3.717886 2.556219 0.000000 9 C 2.199144 2.193267 3.318675 0.000000 10 C 3.445857 2.771372 2.736347 1.500877 0.000000 11 C 4.143735 3.596092 2.598393 2.470125 1.318580 12 H 2.513162 2.484054 4.114341 1.083414 2.152403 13 H 4.016925 2.954929 2.968878 2.206655 1.075790 14 H 5.088710 4.301441 2.762144 3.456814 2.098166 15 H 4.114350 3.977047 3.027574 2.719476 2.092730 16 H 2.484052 3.066117 3.977113 1.083284 2.145258 11 12 13 14 15 11 C 0.000000 12 H 3.344260 0.000000 13 H 2.075810 2.441253 0.000000 14 H 1.074377 4.243180 2.426936 0.000000 15 H 1.070697 3.717952 3.041710 1.817502 0.000000 16 H 2.702138 1.756356 3.047971 3.767453 2.556349 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): 4.5762766 3.8098200 2.3807516 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 230.4008099806 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) = -231.668877507 A.U. after 10 cycles Convg = 0.9554D-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= 2.11D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 7.08D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 3.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.87D-08. Inverted reduced A of dimension 314 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 -0.014611222 0.003711696 0.013131419 2 6 -0.000890642 0.000000036 0.001932045 3 6 0.002975241 0.000276556 -0.003240266 4 1 -0.002428025 0.000134392 0.001936570 5 1 -0.000514714 -0.000288459 0.000373680 6 1 0.000012623 0.000017750 -0.000302477 7 1 0.000218070 0.000189386 -0.000238348 8 1 -0.000503572 0.000530498 0.000796706 9 6 -0.002650559 0.002070455 0.002848270 10 6 0.000769776 -0.000850582 -0.001791194 11 6 0.014482554 -0.004658254 -0.012972933 12 1 0.000006283 0.000116016 0.000280393 13 1 0.000403088 -0.000517147 -0.000238932 14 1 0.002290617 -0.001134455 -0.001769000 15 1 0.000590103 0.000095556 -0.000901382 16 1 -0.000149619 0.000306555 0.000155448 ------------------------------------------------------------------- Cartesian Forces: Max 0.014611222 RMS 0.004258444 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 3.45586 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864268 1.438725 0.579851 2 6 0 -0.642846 0.328138 1.253984 3 6 0 -0.805241 -1.034017 0.641129 4 1 0 -0.603873 2.405528 0.969367 5 1 0 -0.171670 0.372423 2.220117 6 1 0 -0.908795 -1.801673 1.398857 7 1 0 -1.678251 -1.070554 0.000602 8 1 0 -1.329672 1.432993 -0.384572 9 6 0 0.475946 -1.357907 -0.241349 10 6 0 0.650783 -0.270744 -1.263575 11 6 0 1.185850 0.897410 -0.970303 12 1 0 0.340515 -2.325970 -0.708984 13 1 0 0.165918 -0.415029 -2.213033 14 1 0 1.172043 1.721696 -1.659215 15 1 0 1.675237 1.077786 -0.035045 16 1 0 1.335885 -1.416294 0.415043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317910 0.000000 3 C 2.474205 1.502474 0.000000 4 H 1.074354 2.097159 3.461035 0.000000 5 H 2.075370 1.075817 2.207417 2.425838 0.000000 6 H 3.342593 2.151234 1.083591 4.240044 2.438138 7 H 2.700847 2.144613 1.083400 3.765094 3.046016 8 H 1.070862 2.092200 2.722725 1.818175 3.041411 9 C 3.208067 2.516041 1.589060 4.098205 3.077705 10 C 2.935283 2.893137 2.516047 3.704406 3.636785 11 C 2.626592 2.935243 3.208048 3.039712 3.506744 12 H 4.157586 3.444492 2.191964 5.108405 4.015382 13 H 3.506835 3.636839 3.077748 4.321549 4.515182 14 H 3.039746 3.704396 4.098194 3.245142 4.321495 15 H 2.637700 2.756279 3.327115 2.822425 2.999059 16 H 3.608181 2.768075 2.186703 4.321604 2.954746 6 7 8 9 10 6 H 0.000000 7 H 1.755481 0.000000 8 H 3.717636 2.556876 0.000000 9 C 2.191964 2.186704 3.327144 0.000000 10 C 3.444499 2.768075 2.756369 1.502478 0.000000 11 C 4.157584 3.608131 2.637760 2.474226 1.317911 12 H 2.505724 2.480927 4.126084 1.083591 2.151230 13 H 4.015412 2.954802 2.999207 2.207413 1.075817 14 H 5.108406 4.321554 2.822524 3.461048 2.097155 15 H 4.126085 3.982777 3.045951 2.722767 2.092206 16 H 2.480926 3.062077 3.982840 1.083400 2.144623 11 12 13 14 15 11 C 0.000000 12 H 3.342612 0.000000 13 H 2.075364 2.438102 0.000000 14 H 1.074354 4.240044 2.425819 0.000000 15 H 1.070861 3.717691 3.041409 1.818173 0.000000 16 H 2.700911 1.755480 3.046003 3.765152 2.556985 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): 4.5842222 3.7460505 2.3586110 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 229.9210165689 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) = -231.671727730 A.U. after 10 cycles Convg = 0.8823D-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= 2.11D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-01 1.74D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 7.04D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 2.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.73D-08. Inverted reduced A of dimension 313 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 -0.012671911 0.003116600 0.011829915 2 6 -0.001468914 0.000096326 0.002263991 3 6 0.001557804 0.000787243 -0.002259439 4 1 -0.002095087 0.000036092 0.001715605 5 1 -0.000452492 -0.000267666 0.000345331 6 1 -0.000070953 0.000030208 -0.000249692 7 1 0.000142946 0.000218110 -0.000213189 8 1 -0.000558355 0.000508515 0.000781710 9 6 -0.001193623 0.001849083 0.001819002 10 6 0.001338655 -0.001021093 -0.002110421 11 6 0.012513869 -0.004274130 -0.011636256 12 1 0.000087702 0.000088536 0.000230060 13 1 0.000349942 -0.000472809 -0.000221479 14 1 0.001953487 -0.001065834 -0.001543164 15 1 0.000637766 0.000066040 -0.000877773 16 1 -0.000070838 0.000304779 0.000125798 ------------------------------------------------------------------- Cartesian Forces: Max 0.012671911 RMS 0.003734901 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.77006 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884842 1.443634 0.599230 2 6 0 -0.645714 0.328157 1.258127 3 6 0 -0.803244 -1.032410 0.637652 4 1 0 -0.642795 2.408942 1.003856 5 1 0 -0.180275 0.367303 2.227296 6 1 0 -0.910802 -1.801121 1.393973 7 1 0 -1.675882 -1.065842 -0.003706 8 1 0 -1.341477 1.442683 -0.369611 9 6 0 0.474598 -1.354806 -0.238659 10 6 0 0.653366 -0.272803 -1.267379 11 6 0 1.206120 0.890279 -0.989310 12 1 0 0.342817 -2.324437 -0.704445 13 1 0 0.172537 -0.424244 -2.217813 14 1 0 1.208941 1.703557 -1.691236 15 1 0 1.688510 1.078717 -0.051783 16 1 0 1.335035 -1.409995 0.417512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317428 0.000000 3 C 2.477686 1.503645 0.000000 4 H 1.074304 2.096265 3.464499 0.000000 5 H 2.074971 1.075851 2.207771 2.424670 0.000000 6 H 3.340768 2.150012 1.083746 4.236585 2.435192 7 H 2.699397 2.143992 1.083493 3.762522 3.044358 8 H 1.071059 2.091837 2.725868 1.818852 3.041177 9 C 3.222019 2.515519 1.582637 4.118035 3.078222 10 C 2.965884 2.902920 2.515524 3.745704 3.649308 11 C 2.683614 2.965846 3.221999 3.114086 3.541489 12 H 4.171939 3.444581 2.187239 5.127826 4.014248 13 H 3.541574 3.649356 3.078262 4.367019 4.528799 14 H 3.114116 3.745692 4.118024 3.345148 4.366965 15 H 2.679388 2.779893 3.337816 2.884243 3.031941 16 H 3.619955 2.766076 2.182491 4.340495 2.954703 6 7 8 9 10 6 H 0.000000 7 H 1.754847 0.000000 8 H 3.717253 2.557032 0.000000 9 C 2.187240 2.182491 3.337847 0.000000 10 C 3.444586 2.766077 2.779978 1.503647 0.000000 11 C 4.171934 3.619912 2.679445 2.477702 1.317429 12 H 2.499755 2.479968 4.140067 1.083746 2.150009 13 H 4.014276 2.954754 3.032079 2.207768 1.075851 14 H 5.127825 4.340453 2.884333 3.464509 2.096262 15 H 4.140060 3.990060 3.068274 2.725902 2.091842 16 H 2.479967 3.059654 3.990119 1.083493 2.144000 11 12 13 14 15 11 C 0.000000 12 H 3.340784 0.000000 13 H 2.074966 2.435162 0.000000 14 H 1.074304 4.236586 2.424655 0.000000 15 H 1.071058 3.717299 3.041176 1.818851 0.000000 16 H 2.699450 1.754846 3.044346 3.762569 2.557122 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): 4.5942854 3.6785590 2.3351272 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 229.3974247531 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) = -231.674237551 A.U. after 10 cycles Convg = 0.8188D-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= 2.10D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 1.01D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 6.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.70D-08. Inverted reduced A of dimension 313 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 -0.010963021 0.002608665 0.010621941 2 6 -0.001835801 0.000148841 0.002438547 3 6 0.000787502 0.001058778 -0.001765473 4 1 -0.001770436 -0.000023442 0.001498989 5 1 -0.000393198 -0.000248039 0.000315638 6 1 -0.000114576 0.000031366 -0.000231368 7 1 0.000105532 0.000230100 -0.000205332 8 1 -0.000574030 0.000468504 0.000748751 9 6 -0.000401814 0.001735696 0.001298544 10 6 0.001699052 -0.001125588 -0.002276022 11 6 0.010786132 -0.003901131 -0.010405805 12 1 0.000129164 0.000072278 0.000214210 13 1 0.000299359 -0.000429878 -0.000202248 14 1 0.001634378 -0.000965488 -0.001333449 15 1 0.000643781 0.000036111 -0.000833123 16 1 -0.000032023 0.000303225 0.000116199 ------------------------------------------------------------------- Cartesian Forces: Max 0.010963021 RMS 0.003297765 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.08434 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905028 1.448296 0.618912 2 6 0 -0.649485 0.328237 1.263019 3 6 0 -0.802128 -1.030189 0.634401 4 1 0 -0.679920 2.411436 1.038058 5 1 0 -0.188696 0.361867 2.234661 6 1 0 -0.913827 -1.800548 1.388650 7 1 0 -1.673796 -1.060336 -0.008572 8 1 0 -1.354842 1.452730 -0.353345 9 6 0 0.474252 -1.351452 -0.236340 10 6 0 0.656802 -0.275284 -1.271871 11 6 0 1.225938 0.882928 -1.008542 12 1 0 0.346124 -2.323012 -0.699453 13 1 0 0.178891 -0.433755 -2.222677 14 1 0 1.243875 1.685144 -1.722771 15 1 0 1.703323 1.079148 -0.069802 16 1 0 1.334690 -1.402871 0.420267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317084 0.000000 3 C 2.480669 1.504587 0.000000 4 H 1.074242 2.095532 3.467370 0.000000 5 H 2.074633 1.075892 2.207929 2.423611 0.000000 6 H 3.338796 2.148810 1.083891 4.233017 2.432609 7 H 2.697772 2.143430 1.083572 3.759844 3.043070 8 H 1.071277 2.091565 2.728741 1.819516 3.040995 9 C 3.236117 2.516389 1.578147 4.137091 3.079092 10 C 2.997516 2.914840 2.516394 3.786959 3.662867 11 C 2.740303 2.997479 3.236098 3.187036 3.576459 12 H 4.186434 3.445527 2.183814 5.146524 4.012933 13 H 3.576538 3.662911 3.079128 4.411923 4.542686 14 H 3.187062 3.786945 4.137080 3.442479 4.411869 15 H 2.722883 2.806419 3.349999 2.946556 3.066721 16 H 3.631109 2.764763 2.179619 4.357666 2.954155 6 7 8 9 10 6 H 0.000000 7 H 1.754337 0.000000 8 H 3.716566 2.556580 0.000000 9 C 2.183814 2.179619 3.350032 0.000000 10 C 3.445531 2.764764 2.806499 1.504589 0.000000 11 C 4.186427 3.631070 2.722936 2.480681 1.317084 12 H 2.494117 2.480271 4.155636 1.083891 2.148808 13 H 4.012959 2.954202 3.066850 2.207927 1.075892 14 H 5.146521 4.357631 2.946638 3.467378 2.095529 15 H 4.155624 3.998259 3.093919 2.728766 2.091569 16 H 2.480270 3.058140 3.998315 1.083573 2.143436 11 12 13 14 15 11 C 0.000000 12 H 3.338811 0.000000 13 H 2.074629 2.432585 0.000000 14 H 1.074242 4.233019 2.423599 0.000000 15 H 1.071276 3.716604 3.040994 1.819514 0.000000 16 H 2.697814 1.754336 3.043060 3.759881 2.556654 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): 4.6063850 3.6093858 2.3109542 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 228.8528122491 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) = -231.676450361 A.U. after 10 cycles Convg = 0.7649D-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= 2.09D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 9.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 6.72D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.78D-08. Inverted reduced A of dimension 312 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 -0.009469470 0.002172813 0.009508317 2 6 -0.002011166 0.000155367 0.002460268 3 6 0.000354548 0.001197061 -0.001530148 4 1 -0.001479655 -0.000057902 0.001303210 5 1 -0.000337183 -0.000232093 0.000282787 6 1 -0.000138406 0.000028692 -0.000229500 7 1 0.000088404 0.000234063 -0.000207421 8 1 -0.000564503 0.000422906 0.000705646 9 6 0.000041242 0.001672352 0.001050653 10 6 0.001869346 -0.001172761 -0.002290725 11 6 0.009280796 -0.003549293 -0.009278203 12 1 0.000151272 0.000062991 0.000214300 13 1 0.000251096 -0.000390156 -0.000178708 14 1 0.001353617 -0.000857880 -0.001149963 15 1 0.000624480 0.000010947 -0.000778193 16 1 -0.000014420 0.000302893 0.000117679 ------------------------------------------------------------------- Cartesian Forces: Max 0.009508317 RMS 0.002916482 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39866 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924805 1.452713 0.638854 2 6 0 -0.653972 0.328308 1.268479 3 6 0 -0.801629 -1.027454 0.631083 4 1 0 -0.715063 2.413121 1.071845 5 1 0 -0.196797 0.356039 2.242063 6 1 0 -0.917778 -1.800013 1.382604 7 1 0 -1.671753 -1.054049 -0.014255 8 1 0 -1.369508 1.463000 -0.335958 9 6 0 0.474638 -1.347769 -0.234094 10 6 0 0.660902 -0.278142 -1.276866 11 6 0 1.245285 0.875379 -1.027961 12 1 0 0.350343 -2.321634 -0.693724 13 1 0 0.184830 -0.443552 -2.227465 14 1 0 1.276705 1.666649 -1.753745 15 1 0 1.719400 1.079082 -0.088895 16 1 0 1.334627 -1.394789 0.423549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316839 0.000000 3 C 2.483237 1.505379 0.000000 4 H 1.074177 2.094956 3.469773 0.000000 5 H 2.074360 1.075939 2.207970 2.422725 0.000000 6 H 3.336681 2.147642 1.084030 4.229440 2.430441 7 H 2.695986 2.142941 1.083645 3.757145 3.042173 8 H 1.071506 2.091348 2.731304 1.820148 3.040856 9 C 3.250105 2.518079 1.574799 4.155137 3.079796 10 C 3.029902 2.928388 2.518083 3.827875 3.677050 11 C 2.796582 3.029867 3.250086 3.258343 3.611422 12 H 4.200888 3.446894 2.181068 5.164323 4.011002 13 H 3.611495 3.677089 3.079829 4.455990 4.556498 14 H 3.258365 3.827859 4.155125 3.536710 4.455938 15 H 2.767858 2.835317 3.363250 3.008918 3.102897 16 H 3.641381 2.763602 2.177520 4.372836 2.952567 6 7 8 9 10 6 H 0.000000 7 H 1.753898 0.000000 8 H 3.715477 2.555461 0.000000 9 C 2.181068 2.177521 3.363284 0.000000 10 C 3.446898 2.763603 2.835392 1.505381 0.000000 11 C 4.200879 3.641346 2.767907 2.483246 1.316840 12 H 2.488244 2.481396 4.172450 1.084030 2.147641 13 H 4.011026 2.952610 3.103016 2.207969 1.075939 14 H 5.164318 4.372805 3.008992 3.469779 2.094955 15 H 4.172434 4.006962 3.122465 2.731323 2.091351 16 H 2.481395 3.057139 4.007013 1.083645 2.142946 11 12 13 14 15 11 C 0.000000 12 H 3.336694 0.000000 13 H 2.074357 2.430421 0.000000 14 H 1.074177 4.229443 2.422716 0.000000 15 H 1.071505 3.715508 3.040856 1.820147 0.000000 16 H 2.696020 1.753897 3.042164 3.757174 2.555521 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): 4.6204521 3.5399202 2.2865672 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 228.3031761686 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) = -231.678400967 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= 2.08D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 9.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 6.46D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-12 2.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.80D-08. Inverted reduced A of dimension 312 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 -0.008169237 0.001800293 0.008488452 2 6 -0.002039637 0.000131417 0.002361061 3 6 0.000084965 0.001254176 -0.001420456 4 1 -0.001229250 -0.000077750 0.001132301 5 1 -0.000283378 -0.000218993 0.000246631 6 1 -0.000154796 0.000026235 -0.000233261 7 1 0.000081086 0.000234637 -0.000213548 8 1 -0.000540864 0.000378161 0.000658096 9 6 0.000311064 0.001618240 0.000940432 10 6 0.001895254 -0.001170418 -0.002187727 11 6 0.007974356 -0.003220609 -0.008251063 12 1 0.000166526 0.000057653 0.000219331 13 1 0.000204350 -0.000352550 -0.000151033 14 1 0.001114540 -0.000755532 -0.000992899 15 1 0.000591995 -0.000008322 -0.000719946 16 1 -0.000006976 0.000303363 0.000123628 ------------------------------------------------------------------- Cartesian Forces: Max 0.008488452 RMS 0.002577378 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.71299 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944171 1.456893 0.659023 2 6 0 -0.658992 0.328311 1.274316 3 6 0 -0.801630 -1.024273 0.627512 4 1 0 -0.748194 2.414084 1.105227 5 1 0 -0.204393 0.349748 2.249319 6 1 0 -0.922719 -1.799523 1.375668 7 1 0 -1.669615 -1.046943 -0.020962 8 1 0 -1.385322 1.473442 -0.317571 9 6 0 0.475634 -1.343732 -0.231729 10 6 0 0.665482 -0.281323 -1.282173 11 6 0 1.264164 0.867649 -1.047536 12 1 0 0.355544 -2.320273 -0.687095 13 1 0 0.190168 -0.453592 -2.231989 14 1 0 1.307423 1.648154 -1.784191 15 1 0 1.736584 1.078553 -0.108941 16 1 0 1.334732 -1.385609 0.427534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316666 0.000000 3 C 2.485457 1.506049 0.000000 4 H 1.074113 2.094516 3.471796 0.000000 5 H 2.074147 1.075989 2.207914 2.422014 0.000000 6 H 3.334409 2.146509 1.084164 4.225882 2.428708 7 H 2.694038 2.142528 1.083712 3.754467 3.041677 8 H 1.071739 2.091168 2.733580 1.820740 3.040758 9 C 3.263860 2.520174 1.572181 4.172096 3.079921 10 C 3.062779 2.943046 2.520177 3.868252 3.691391 11 C 2.852419 3.062746 3.263842 3.327977 3.646112 12 H 4.215243 3.448393 2.178729 5.181196 4.008125 13 H 3.646180 3.691426 3.079950 4.499011 4.569809 14 H 3.327995 3.868235 4.172084 3.627802 4.498961 15 H 2.814135 2.866191 3.377391 3.071151 3.140054 16 H 3.650589 2.762155 2.175913 4.385831 2.949453 6 7 8 9 10 6 H 0.000000 7 H 1.753513 0.000000 8 H 3.713941 2.553652 0.000000 9 C 2.178729 2.175914 3.377425 0.000000 10 C 3.448395 2.762156 2.866261 1.506051 0.000000 11 C 4.215232 3.650558 2.814180 2.485464 1.316666 12 H 2.481960 2.483218 4.190398 1.084164 2.146508 13 H 4.008146 2.949492 3.140164 2.207913 1.075989 14 H 5.181189 4.385805 3.071217 3.471800 2.094515 15 H 4.190379 4.015927 3.153691 2.733594 2.091171 16 H 2.483217 3.056460 4.015975 1.083712 2.142531 11 12 13 14 15 11 C 0.000000 12 H 3.334420 0.000000 13 H 2.074144 2.428691 0.000000 14 H 1.074113 4.225885 2.422007 0.000000 15 H 1.071738 3.713967 3.040758 1.820739 0.000000 16 H 2.694065 1.753512 3.041668 3.754490 2.553700 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): 4.6363778 3.4711018 2.2623017 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 227.7589779029 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) = -231.680119353 A.U. after 10 cycles Convg = 0.6661D-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= 2.08D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-01 1.69D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-10 6.15D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.79D-08. Inverted reduced A of dimension 312 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 -0.007040529 0.001483892 0.007560088 2 6 -0.001967670 0.000092897 0.002178428 3 6 -0.000101108 0.001256089 -0.001369171 4 1 -0.001016936 -0.000088910 0.000984848 5 1 -0.000231467 -0.000207277 0.000208150 6 1 -0.000168371 0.000025321 -0.000237762 7 1 0.000078681 0.000233291 -0.000219920 8 1 -0.000510514 0.000336787 0.000609938 9 6 0.000488487 0.001554531 0.000899461 10 6 0.001824106 -0.001128273 -0.002005563 11 6 0.006844001 -0.002915198 -0.007320904 12 1 0.000179518 0.000054694 0.000224455 13 1 0.000159158 -0.000315959 -0.000120633 14 1 0.000913443 -0.000662786 -0.000859127 15 1 0.000553955 -0.000022574 -0.000662491 16 1 -0.000004754 0.000303475 0.000130203 ------------------------------------------------------------------- Cartesian Forces: Max 0.007560088 RMS 0.002274041 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.02732 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963133 1.460841 0.679390 2 6 0 -0.664381 0.328198 1.280348 3 6 0 -0.802087 -1.020707 0.623563 4 1 0 -0.779327 2.414387 1.138251 5 1 0 -0.211271 0.342944 2.256226 6 1 0 -0.928774 -1.799063 1.367744 7 1 0 -1.667296 -1.038970 -0.028854 8 1 0 -1.402215 1.484044 -0.298256 9 6 0 0.477187 -1.339344 -0.229109 10 6 0 0.670379 -0.284769 -1.287610 11 6 0 1.282584 0.859752 -1.067244 12 1 0 0.361853 -2.318917 -0.679473 13 1 0 0.194697 -0.463799 -2.236051 14 1 0 1.336057 1.629699 -1.814178 15 1 0 1.754810 1.077590 -0.129869 16 1 0 1.334943 -1.375215 0.432356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316543 0.000000 3 C 2.487395 1.506609 0.000000 4 H 1.074052 2.094180 3.473513 0.000000 5 H 2.073982 1.076041 2.207758 2.421453 0.000000 6 H 3.331964 2.145409 1.084294 4.222341 2.427427 7 H 2.691934 2.142194 1.083775 3.751839 3.041592 8 H 1.071971 2.091021 2.735632 1.821284 3.040696 9 C 3.277336 2.522366 1.570070 4.187958 3.079117 10 C 3.095902 2.958331 2.522369 3.907927 3.705416 11 C 2.907797 3.095870 3.277317 3.395965 3.680238 12 H 4.229500 3.449822 2.176697 5.197170 4.004036 13 H 3.680300 3.705447 3.079142 4.540770 4.582161 14 H 3.395979 3.907909 4.187946 3.715834 4.540722 15 H 2.861642 2.898756 3.392378 3.133210 3.177835 16 H 3.658606 2.760073 2.174657 4.396534 2.944376 6 7 8 9 10 6 H 0.000000 7 H 1.753181 0.000000 8 H 3.711939 2.551165 0.000000 9 C 2.176697 2.174657 3.392411 0.000000 10 C 3.449824 2.760074 2.898822 1.506611 0.000000 11 C 4.229488 3.658578 2.861683 2.487400 1.316543 12 H 2.475291 2.485763 4.209487 1.084294 2.145408 13 H 4.004055 2.944411 3.177936 2.207758 1.076041 14 H 5.197162 4.396510 3.133269 3.473516 2.094179 15 H 4.209465 4.025026 3.187533 2.735642 2.091023 16 H 2.485762 3.056013 4.025071 1.083775 2.142196 11 12 13 14 15 11 C 0.000000 12 H 3.331974 0.000000 13 H 2.073981 2.427414 0.000000 14 H 1.074052 4.222344 2.421448 0.000000 15 H 1.071971 3.711960 3.040696 1.821283 0.000000 16 H 2.691956 1.753180 3.041585 3.751857 2.551204 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): 4.6540157 3.4035847 2.2383995 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 227.2270992929 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) = -231.681632135 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= 2.07D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-07 8.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-10 5.80D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.71D-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 -0.006063359 0.001215836 0.006719057 2 6 -0.001833928 0.000051237 0.001945932 3 6 -0.000236558 0.001219360 -0.001342467 4 1 -0.000838045 -0.000094567 0.000857847 5 1 -0.000182242 -0.000195777 0.000168802 6 1 -0.000179574 0.000026133 -0.000241121 7 1 0.000079089 0.000230102 -0.000224052 8 1 -0.000477653 0.000299254 0.000563499 9 6 0.000608066 0.001476844 0.000891874 10 6 0.001694714 -0.001056811 -0.001777949 11 6 0.005868599 -0.002633550 -0.006482176 12 1 0.000190639 0.000053563 0.000227848 13 1 0.000116526 -0.000279992 -0.000089224 14 1 0.000745117 -0.000580350 -0.000744992 15 1 0.000514430 -0.000033231 -0.000608000 16 1 -0.000005821 0.000301950 0.000135121 ------------------------------------------------------------------- Cartesian Forces: Max 0.006719057 RMS 0.002002824 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.34166 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981703 1.464566 0.699926 2 6 0 -0.669998 0.327936 1.286408 3 6 0 -0.802979 -1.016809 0.619150 4 1 0 -0.808489 2.414080 1.170968 5 1 0 -0.217222 0.335609 2.262584 6 1 0 -0.936057 -1.798609 1.358776 7 1 0 -1.664735 -1.030099 -0.038042 8 1 0 -1.420168 1.494805 -0.278054 9 6 0 0.479267 -1.334620 -0.226137 10 6 0 0.675454 -0.288419 -1.293017 11 6 0 1.300559 0.851701 -1.087057 12 1 0 0.369389 -2.317555 -0.670807 13 1 0 0.198216 -0.474069 -2.239464 14 1 0 1.362643 1.611304 -1.843767 15 1 0 1.774059 1.076211 -0.151641 16 1 0 1.335213 -1.363528 0.438108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316453 0.000000 3 C 2.489114 1.507069 0.000000 4 H 1.073993 2.093921 3.474987 0.000000 5 H 2.073855 1.076097 2.207492 2.421004 0.000000 6 H 3.329335 2.144345 1.084420 4.218802 2.426619 7 H 2.689699 2.141945 1.083836 3.749297 3.041929 8 H 1.072199 2.090904 2.737536 1.821780 3.040667 9 C 3.290511 2.524419 1.568333 4.202733 3.077091 10 C 3.129048 2.973813 2.524420 3.946746 3.718679 11 C 2.962707 3.129019 3.290493 3.462338 3.713503 12 H 4.243677 3.451034 2.174943 5.212284 3.998521 13 H 3.713560 3.718706 3.077114 4.581038 4.593103 14 H 3.462350 3.946727 4.202721 3.800907 4.580992 15 H 2.910362 2.932799 3.408222 3.195112 3.215924 16 H 3.665346 2.757087 2.173673 4.404868 2.936977 6 7 8 9 10 6 H 0.000000 7 H 1.752905 0.000000 8 H 3.709468 2.548050 0.000000 9 C 2.174943 2.173674 3.408254 0.000000 10 C 3.451035 2.757088 2.932860 1.507070 0.000000 11 C 4.243665 3.665320 2.910399 2.489117 1.316453 12 H 2.468339 2.489095 4.229759 1.084420 2.144345 13 H 3.998538 2.937008 3.216016 2.207493 1.076097 14 H 5.212275 4.404846 3.195163 3.474989 2.093920 15 H 4.229737 4.034197 3.224017 2.737543 2.090905 16 H 2.489094 3.055745 4.034239 1.083836 2.141947 11 12 13 14 15 11 C 0.000000 12 H 3.329343 0.000000 13 H 2.073853 2.426608 0.000000 14 H 1.073993 4.218806 2.421001 0.000000 15 H 1.072199 3.709485 3.040666 1.821779 0.000000 16 H 2.689716 1.752905 3.041922 3.749311 2.548081 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): 4.6732099 3.3378333 2.2150409 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 226.7122966343 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) = -231.682963222 A.U. after 10 cycles Convg = 0.6120D-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= 2.07D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-05 1.28D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.31D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-10 5.43D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-15 1.70D-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 -0.005219876 0.000988267 0.005959616 2 6 -0.001667407 0.000013851 0.001690955 3 6 -0.000334542 0.001156713 -0.001321378 4 1 -0.000688147 -0.000096626 0.000748151 5 1 -0.000137163 -0.000183694 0.000130121 6 1 -0.000187375 0.000028525 -0.000242588 7 1 0.000081293 0.000224808 -0.000224208 8 1 -0.000444207 0.000265131 0.000519990 9 6 0.000684993 0.001387240 0.000896232 10 6 0.001535785 -0.000965654 -0.001531895 11 6 0.005029125 -0.002376288 -0.005727718 12 1 0.000198824 0.000054161 0.000228802 13 1 0.000078005 -0.000244797 -0.000058451 14 1 0.000604926 -0.000507790 -0.000647103 15 1 0.000475110 -0.000041573 -0.000557393 16 1 -0.000009344 0.000297725 0.000136868 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959616 RMS 0.001761045 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.65600 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999894 1.468067 0.720596 2 6 0 -0.675723 0.327507 1.292351 3 6 0 -0.804287 -1.012630 0.614222 4 1 0 -0.835726 2.413201 1.203414 5 1 0 -0.222066 0.327758 2.268213 6 1 0 -0.944623 -1.798131 1.348745 7 1 0 -1.661887 -1.020329 -0.048566 8 1 0 -1.439178 1.505708 -0.257002 9 6 0 0.481844 -1.329585 -0.222749 10 6 0 0.680596 -0.292212 -1.298255 11 6 0 1.318105 0.843504 -1.106943 12 1 0 0.378213 -2.316170 -0.661087 13 1 0 0.200566 -0.484285 -2.242072 14 1 0 1.387236 1.592981 -1.873002 15 1 0 1.794328 1.074412 -0.174216 16 1 0 1.335502 -1.350521 0.444825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 C 2.490670 1.507433 0.000000 4 H 1.073938 2.093712 3.476270 0.000000 5 H 2.073750 1.076156 2.207105 2.420629 0.000000 6 H 3.326511 2.143321 1.084541 4.215246 2.426297 7 H 2.687371 2.141785 1.083894 3.746882 3.042679 8 H 1.072420 2.090818 2.739370 1.822227 3.040664 9 C 3.303378 2.526152 1.566880 4.216441 3.073625 10 C 3.162023 2.989129 2.526153 3.984575 3.730798 11 C 3.017133 3.161995 3.303360 3.527135 3.745637 12 H 4.257779 3.451917 2.173462 5.226563 3.991427 13 H 3.745689 3.730822 3.073645 4.619599 4.602250 14 H 3.527144 3.984556 4.216428 3.883125 4.619557 15 H 2.960292 2.968137 3.424935 3.256901 3.254043 16 H 3.670772 2.753017 2.172916 4.410815 2.927009 6 7 8 9 10 6 H 0.000000 7 H 1.752690 0.000000 8 H 3.706530 2.544388 0.000000 9 C 2.173462 2.172916 3.424965 0.000000 10 C 3.451918 2.753018 2.968193 1.507434 0.000000 11 C 4.257766 3.670748 2.960325 2.490672 1.316385 12 H 2.461236 2.493270 4.251229 1.084541 2.143321 13 H 3.991442 2.927037 3.254126 2.207105 1.076156 14 H 5.226554 4.410795 3.256945 3.476271 2.093712 15 H 4.251207 4.043409 3.263193 2.739374 2.090818 16 H 2.493269 3.055619 4.043447 1.083894 2.141786 11 12 13 14 15 11 C 0.000000 12 H 3.326519 0.000000 13 H 2.073749 2.426288 0.000000 14 H 1.073938 4.215250 2.420627 0.000000 15 H 1.072420 3.706544 3.040664 1.822227 0.000000 16 H 2.687384 1.752690 3.042673 3.746893 2.544413 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): 4.6938207 3.2741660 2.1923586 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 226.2179242311 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) = -231.684134054 A.U. after 10 cycles Convg = 0.5583D-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= 2.06D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-01 1.65D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-03 2.07D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.23D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-10 5.04D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-15 1.65D-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 -0.004494252 0.000794176 0.005275006 2 6 -0.001488643 -0.000014557 0.001434856 3 6 -0.000400619 0.001078158 -0.001293822 4 1 -0.000563603 -0.000096400 0.000652866 5 1 -0.000097797 -0.000170515 0.000093527 6 1 -0.000190583 0.000032234 -0.000241713 7 1 0.000084581 0.000217169 -0.000219237 8 1 -0.000410756 0.000233717 0.000479819 9 6 0.000726724 0.001289503 0.000898142 10 6 0.001367421 -0.000862743 -0.001288208 11 6 0.004308774 -0.002143470 -0.005049591 12 1 0.000202833 0.000056416 0.000226920 13 1 0.000045178 -0.000210772 -0.000029752 14 1 0.000489141 -0.000444417 -0.000562463 15 1 0.000436352 -0.000048523 -0.000510810 16 1 -0.000014750 0.000290024 0.000134461 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275006 RMS 0.001546239 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.97034 # 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 -1.017732 1.471342 0.741360 2 6 0 -0.681465 0.326910 1.298066 3 6 0 -0.805976 -1.008212 0.608767 4 1 0 -0.861130 2.411784 1.235604 5 1 0 -0.225689 0.319447 2.272980 6 1 0 -0.954444 -1.797596 1.337680 7 1 0 -1.658725 -1.009696 -0.060384 8 1 0 -1.459236 1.516713 -0.235141 9 6 0 0.484874 -1.324265 -0.218921 10 6 0 0.685720 -0.296090 -1.303221 11 6 0 1.335247 0.835164 -1.126861 12 1 0 0.388308 -2.314732 -0.650350 13 1 0 0.201657 -0.494325 -2.243770 14 1 0 1.409933 1.574732 -1.901904 15 1 0 1.815596 1.072173 -0.197544 16 1 0 1.335770 -1.336233 0.452478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 C 2.492110 1.507709 0.000000 4 H 1.073886 2.093533 3.477405 0.000000 5 H 2.073657 1.076218 2.206585 2.420291 0.000000 6 H 3.323486 2.142338 1.084658 4.211651 2.426467 7 H 2.684998 2.141714 1.083948 3.744632 3.043813 8 H 1.072632 2.090761 2.741200 1.822628 3.040683 9 C 3.315929 2.527444 1.565647 4.229117 3.068593 10 C 3.194664 3.004000 2.527444 4.021313 3.741493 11 C 3.071071 3.194638 3.315912 3.590410 3.776427 12 H 4.271787 3.452392 2.172253 5.240026 3.982682 13 H 3.776474 3.741514 3.068610 4.656289 4.609325 14 H 3.590417 4.021295 4.229105 3.962618 4.656250 15 H 3.011416 3.004593 3.442496 3.318634 3.291949 16 H 3.674902 2.747781 2.172350 4.414441 2.914388 6 7 8 9 10 6 H 0.000000 7 H 1.752535 0.000000 8 H 3.703137 2.540291 0.000000 9 C 2.172253 2.172350 3.442525 0.000000 10 C 3.452393 2.747781 3.004644 1.507710 0.000000 11 C 4.271775 3.674880 3.011445 2.492111 1.316329 12 H 2.454114 2.498304 4.273849 1.084658 2.142338 13 H 3.982695 2.914413 3.292025 2.206586 1.076218 14 H 5.240017 4.414423 3.318674 3.477405 2.093533 15 H 4.273828 4.052641 3.305080 2.741202 2.090762 16 H 2.498303 3.055594 4.052675 1.083949 2.141715 11 12 13 14 15 11 C 0.000000 12 H 3.323492 0.000000 13 H 2.073657 2.426459 0.000000 14 H 1.073886 4.211655 2.420290 0.000000 15 H 1.072632 3.703149 3.040683 1.822628 0.000000 16 H 2.685009 1.752535 3.043809 3.744641 2.540311 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): 4.7157422 3.2127654 2.1704376 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 225.7461150613 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) = -231.685163610 A.U. after 10 cycles Convg = 0.4768D-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= 2.06D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-01 1.64D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-07 8.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-10 4.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-15 1.60D-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 -0.003872289 0.000627840 0.004657937 2 6 -0.001311518 -0.000031202 0.001193394 3 6 -0.000437729 0.000991259 -0.001251701 4 1 -0.000461361 -0.000094826 0.000569430 5 1 -0.000065350 -0.000155952 0.000060238 6 1 -0.000188337 0.000036874 -0.000238050 7 1 0.000088217 0.000207034 -0.000208586 8 1 -0.000377292 0.000204344 0.000442824 9 6 0.000737724 0.001187151 0.000887653 10 6 0.001203052 -0.000754226 -0.001062081 11 6 0.003692669 -0.001934237 -0.004439695 12 1 0.000201713 0.000060062 0.000221866 13 1 0.000019230 -0.000178359 -0.000004319 14 1 0.000394685 -0.000389464 -0.000488485 15 1 0.000397982 -0.000054633 -0.000467884 16 1 -0.000021395 0.000278335 0.000127459 ------------------------------------------------------------------- Cartesian Forces: Max 0.004657937 RMS 0.001355832 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.28468 # 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 -1.035259 1.474382 0.762178 2 6 0 -0.687155 0.326162 1.303475 3 6 0 -0.807993 -1.003591 0.602813 4 1 0 -0.884862 2.409863 1.267538 5 1 0 -0.228059 0.310770 2.276810 6 1 0 -0.965395 -1.796965 1.325659 7 1 0 -1.655235 -0.998276 -0.073359 8 1 0 -1.480309 1.527747 -0.212528 9 6 0 0.488296 -1.318686 -0.214672 10 6 0 0.690768 -0.299994 -1.307853 11 6 0 1.352024 0.826674 -1.146768 12 1 0 0.399559 -2.313200 -0.638690 13 1 0 0.201486 -0.504069 -2.244519 14 1 0 1.430896 1.556546 -1.930476 15 1 0 1.837818 1.069454 -0.221549 16 1 0 1.335982 -1.320772 0.460960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316278 0.000000 3 C 2.493471 1.507903 0.000000 4 H 1.073840 2.093368 3.478424 0.000000 5 H 2.073566 1.076284 2.205932 2.419961 0.000000 6 H 3.320257 2.141396 1.084769 4.208000 2.427118 7 H 2.682634 2.141725 1.084000 3.742577 3.045280 8 H 1.072832 2.090733 2.743076 1.822986 3.040718 9 C 3.328165 2.528236 1.564587 4.240824 3.061989 10 C 3.226857 3.018240 2.528237 4.056916 3.750611 11 C 3.124535 3.226833 3.328150 3.652262 3.805747 12 H 4.285663 3.452417 2.171310 5.252691 3.972312 13 H 3.805789 3.750630 3.062005 4.691022 4.614205 14 H 3.652267 4.056898 4.240812 4.039576 4.690986 15 H 3.063699 3.041984 3.460839 3.380393 3.329451 16 H 3.677826 2.741406 2.171947 4.415920 2.899218 6 7 8 9 10 6 H 0.000000 7 H 1.752436 0.000000 8 H 3.699306 2.535894 0.000000 9 C 2.171310 2.171948 3.460866 0.000000 10 C 3.452417 2.741406 3.042030 1.507904 0.000000 11 C 4.285652 3.677806 3.063726 2.493472 1.316278 12 H 2.447093 2.504157 4.297486 1.084768 2.141397 13 H 3.972324 2.899240 3.329519 2.205933 1.076284 14 H 5.252682 4.415904 3.380428 3.478425 2.093368 15 H 4.297466 4.061882 3.349638 2.743077 2.090733 16 H 2.504157 3.055631 4.061914 1.084000 2.141726 11 12 13 14 15 11 C 0.000000 12 H 3.320262 0.000000 13 H 2.073566 2.427112 0.000000 14 H 1.073840 4.208004 2.419960 0.000000 15 H 1.072831 3.699317 3.040718 1.822986 0.000000 16 H 2.682643 1.752436 3.045276 3.742584 2.535910 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): 4.7389123 3.1536772 2.1493093 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 225.2976873390 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) = -231.686068319 A.U. after 9 cycles Convg = 0.8016D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-03 2.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 8.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-10 4.26D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-15 1.59D-08. Inverted reduced A of dimension 311 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 -0.003340907 0.000484784 0.004100924 2 6 -0.001144713 -0.000034871 0.000977017 3 6 -0.000448332 0.000901439 -0.001190052 4 1 -0.000378634 -0.000092515 0.000495665 5 1 -0.000040369 -0.000139909 0.000031232 6 1 -0.000180300 0.000041918 -0.000231107 7 1 0.000091338 0.000194367 -0.000192360 8 1 -0.000343724 0.000176509 0.000408435 9 6 0.000721566 0.001082885 0.000858444 10 6 0.001050911 -0.000644620 -0.000863401 11 6 0.003167355 -0.001746828 -0.003890091 12 1 0.000194979 0.000064550 0.000213325 13 1 0.000000671 -0.000147929 0.000016914 14 1 0.000318805 -0.000342059 -0.000423035 15 1 0.000359804 -0.000060153 -0.000427919 16 1 -0.000028452 0.000262432 0.000116009 ------------------------------------------------------------------- Cartesian Forces: Max 0.004100924 RMS 0.001187045 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.59903 # 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 -1.052542 1.477176 0.783011 2 6 0 -0.692750 0.325299 1.308546 3 6 0 -0.810263 -0.998794 0.596433 4 1 0 -0.907159 2.407471 1.299205 5 1 0 -0.229224 0.301865 2.279695 6 1 0 -0.977256 -1.796198 1.312818 7 1 0 -1.651430 -0.986183 -0.087259 8 1 0 -1.502348 1.538712 -0.189231 9 6 0 0.492026 -1.312878 -0.210065 10 6 0 0.695710 -0.303869 -1.312132 11 6 0 1.368502 0.818020 -1.166622 12 1 0 0.411757 -2.311520 -0.626258 13 1 0 0.200135 -0.513402 -2.244353 14 1 0 1.450366 1.538393 -1.958710 15 1 0 1.860923 1.066200 -0.246136 16 1 0 1.336107 -1.304322 0.470090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316228 0.000000 3 C 2.494782 1.508024 0.000000 4 H 1.073798 2.093203 3.479356 0.000000 5 H 2.073468 1.076353 2.205151 2.419614 0.000000 6 H 3.316827 2.140494 1.084872 4.204276 2.428224 7 H 2.680331 2.141804 1.084047 3.740737 3.047000 8 H 1.073018 2.090731 2.745030 1.823303 3.040762 9 C 3.340103 2.528536 1.563663 4.251660 3.053931 10 C 3.258547 3.031770 2.528536 4.091411 3.758142 11 C 3.177579 3.258526 3.340089 3.712855 3.833568 12 H 4.299352 3.451988 2.170613 5.264583 3.960455 13 H 3.833606 3.758159 3.053945 4.723813 4.616928 14 H 3.712860 4.091394 4.251649 4.114272 4.723780 15 H 3.117101 3.080133 3.479850 3.442291 3.366414 16 H 3.679713 2.734033 2.171685 4.415550 2.881799 6 7 8 9 10 6 H 0.000000 7 H 1.752385 0.000000 8 H 3.695064 2.531347 0.000000 9 C 2.170613 2.171685 3.479875 0.000000 10 C 3.451988 2.734033 3.080175 1.508024 0.000000 11 C 4.299342 3.679696 3.117125 2.494782 1.316228 12 H 2.440273 2.510734 4.321931 1.084872 2.140494 13 H 3.960465 2.881818 3.366475 2.205151 1.076353 14 H 5.264574 4.415535 3.442322 3.479356 2.093203 15 H 4.321912 4.071136 3.396778 2.745030 2.090731 16 H 2.510733 3.055688 4.071164 1.084047 2.141805 11 12 13 14 15 11 C 0.000000 12 H 3.316832 0.000000 13 H 2.073468 2.428219 0.000000 14 H 1.073798 4.204280 2.419614 0.000000 15 H 1.073018 3.695074 3.040761 1.823303 0.000000 16 H 2.680338 1.752384 3.046997 3.740743 2.531361 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): 4.7633176 3.0968097 2.1289458 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 224.8720212921 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) = -231.686862040 A.U. after 9 cycles Convg = 0.6156D-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= 2.05D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-01 1.61D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-03 1.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-07 7.87D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-10 4.17D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.51D-08. Inverted reduced A of dimension 311 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 -0.002887803 0.000361446 0.003596596 2 6 -0.000992759 -0.000025673 0.000791195 3 6 -0.000435503 0.000812383 -0.001106866 4 1 -0.000312614 -0.000089767 0.000429748 5 1 -0.000022570 -0.000122472 0.000007158 6 1 -0.000166731 0.000046699 -0.000220432 7 1 0.000093013 0.000179282 -0.000171334 8 1 -0.000310220 0.000149894 0.000375906 9 6 0.000682095 0.000978603 0.000807569 10 6 0.000915103 -0.000536962 -0.000697109 11 6 0.002720359 -0.001578893 -0.003393209 12 1 0.000182684 0.000069063 0.000201094 13 1 -0.000010822 -0.000119692 0.000033350 14 1 0.000258797 -0.000301152 -0.000364416 15 1 0.000321931 -0.000065176 -0.000390099 16 1 -0.000034961 0.000242418 0.000100851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003596596 RMS 0.001036983 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 6.91338 # 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 -1.069678 1.479710 0.803829 2 6 0 -0.698230 0.324375 1.313287 3 6 0 -0.812694 -0.993838 0.589737 4 1 0 -0.928338 2.404648 1.330588 5 1 0 -0.229293 0.292905 2.281685 6 1 0 -0.989720 -1.795255 1.299349 7 1 0 -1.647348 -0.973568 -0.101775 8 1 0 -1.525310 1.549481 -0.165328 9 6 0 0.495967 -1.306867 -0.205201 10 6 0 0.700540 -0.307665 -1.316083 11 6 0 1.384770 0.809173 -1.186386 12 1 0 0.424611 -2.309639 -0.613261 13 1 0 0.197755 -0.522212 -2.243372 14 1 0 1.468655 1.520232 -1.986586 15 1 0 1.884838 1.062332 -0.271194 16 1 0 1.336129 -1.287126 0.479624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 C 2.496061 1.508082 0.000000 4 H 1.073761 2.093032 3.480222 0.000000 5 H 2.073358 1.076424 2.204258 2.419237 0.000000 6 H 3.313206 2.139625 1.084968 4.200468 2.429742 7 H 2.678132 2.141933 1.084088 3.739115 3.048887 8 H 1.073189 2.090753 2.747074 1.823582 3.040808 9 C 3.351776 2.528411 1.562853 4.261764 3.044647 10 C 3.289743 3.044604 2.528411 4.124894 3.764201 11 C 3.230308 3.289724 3.351763 3.772422 3.859955 12 H 4.312796 3.451143 2.170129 5.275748 3.947345 13 H 3.859989 3.764216 3.044659 4.754764 4.617675 14 H 3.772426 4.124879 4.261754 4.187052 4.754734 15 H 3.171600 3.118878 3.499388 3.504494 3.402758 16 H 3.680815 2.725903 2.171539 4.413745 2.862598 6 7 8 9 10 6 H 0.000000 7 H 1.752368 0.000000 8 H 3.690447 2.526798 0.000000 9 C 2.170129 2.171539 3.499410 0.000000 10 C 3.451143 2.725903 3.118916 1.508083 0.000000 11 C 4.312786 3.680799 3.171621 2.496061 1.316176 12 H 2.433721 2.517879 4.346912 1.084968 2.139625 13 H 3.947354 2.862615 3.402812 2.204258 1.076423 14 H 5.275740 4.413731 3.504520 3.480222 2.093032 15 H 4.346894 4.080432 3.446394 2.747075 2.090753 16 H 2.517879 3.055728 4.080457 1.084088 2.141934 11 12 13 14 15 11 C 0.000000 12 H 3.313211 0.000000 13 H 2.073357 2.429737 0.000000 14 H 1.073761 4.200472 2.419236 0.000000 15 H 1.073188 3.690455 3.040808 1.823582 0.000000 16 H 2.678138 1.752368 3.048884 3.739119 2.526808 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): 4.7889915 3.0419501 2.1092643 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 224.4670949944 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) = -231.687556226 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= 2.05D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-01 1.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 7.72D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-10 4.17D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-15 1.41D-08. Inverted reduced A of dimension 310 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 -0.002501305 0.000254885 0.003138015 2 6 -0.000856779 -0.000004918 0.000636943 3 6 -0.000403116 0.000726318 -0.001003086 4 1 -0.000260536 -0.000086610 0.000370305 5 1 -0.000011003 -0.000103873 -0.000011704 6 1 -0.000148500 0.000050549 -0.000205757 7 1 0.000092383 0.000162114 -0.000146854 8 1 -0.000277151 0.000124332 0.000344449 9 6 0.000623665 0.000875614 0.000735384 10 6 0.000796328 -0.000433063 -0.000563694 11 6 0.002339961 -0.001427818 -0.002942058 12 1 0.000165476 0.000072676 0.000185169 13 1 -0.000016236 -0.000093698 0.000044755 14 1 0.000212049 -0.000265606 -0.000311442 15 1 0.000284709 -0.000069701 -0.000353611 16 1 -0.000039947 0.000218800 0.000083187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003138015 RMS 0.000902842 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22775 # 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 -1.086798 1.481970 0.824607 2 6 0 -0.703585 0.323459 1.317736 3 6 0 -0.815184 -0.988736 0.582868 4 1 0 -0.948770 2.401435 1.361656 5 1 0 -0.228403 0.284096 2.282874 6 1 0 -1.002421 -1.794098 1.285493 7 1 0 -1.643052 -0.960604 -0.116536 8 1 0 -1.549175 1.559900 -0.140899 9 6 0 0.500010 -1.300682 -0.200218 10 6 0 0.705263 -0.311327 -1.319767 11 6 0 1.400952 0.800093 -1.206024 12 1 0 0.437767 -2.307500 -0.599955 13 1 0 0.194525 -0.530376 -2.241723 14 1 0 1.486137 1.502013 -2.014072 15 1 0 1.909508 1.057739 -0.296598 16 1 0 1.336047 -1.269479 0.489269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 C 2.497318 1.508092 0.000000 4 H 1.073727 2.092851 3.481036 0.000000 5 H 2.073231 1.076494 2.203278 2.418821 0.000000 6 H 3.309404 2.138782 1.085056 4.196567 2.431617 7 H 2.676067 2.142091 1.084123 3.737698 3.050849 8 H 1.073344 2.090795 2.749205 1.823826 3.040854 9 C 3.363240 2.527976 1.562137 4.271310 3.034445 10 C 3.320502 3.056833 2.527976 4.157515 3.768990 11 C 3.282883 3.320485 3.363228 3.831249 3.885031 12 H 4.325940 3.449952 2.169815 5.286253 3.933302 13 H 3.885062 3.769003 3.034456 4.784034 4.616732 14 H 3.831253 4.157501 4.271300 4.258318 4.784007 15 H 3.227217 3.158085 3.519300 3.567223 3.438440 16 H 3.681453 2.717334 2.171490 4.411015 2.842203 6 7 8 9 10 6 H 0.000000 7 H 1.752371 0.000000 8 H 3.685489 2.522369 0.000000 9 C 2.169815 2.171490 3.519320 0.000000 10 C 3.449952 2.717334 3.158118 1.508092 0.000000 11 C 4.325931 3.681439 3.227236 2.497318 1.316121 12 H 2.427476 2.525397 4.372122 1.085056 2.138783 13 H 3.933310 2.842218 3.438489 2.203279 1.076494 14 H 5.286246 4.411003 3.567247 3.481036 2.092851 15 H 4.372107 4.089843 3.498414 2.749205 2.090795 16 H 2.525396 3.055721 4.089866 1.084123 2.142091 11 12 13 14 15 11 C 0.000000 12 H 3.309408 0.000000 13 H 2.073231 2.431613 0.000000 14 H 1.073727 4.196570 2.418820 0.000000 15 H 1.073344 3.685497 3.040854 1.823825 0.000000 16 H 2.676072 1.752371 3.050847 3.737702 2.522378 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): 4.8160074 2.9887998 2.0901396 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 224.0797687648 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) = -231.688160322 A.U. after 9 cycles Convg = 0.5083D-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= 2.04D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-01 1.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 7.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 4.14D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-15 1.43D-08. Inverted reduced A of dimension 310 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 -0.002170483 0.000162517 0.002719105 2 6 -0.000735541 0.000025281 0.000511750 3 6 -0.000356007 0.000644431 -0.000882330 4 1 -0.000219585 -0.000082923 0.000316291 5 1 -0.000004168 -0.000084477 -0.000025587 6 1 -0.000126959 0.000052856 -0.000187157 7 1 0.000088860 0.000143390 -0.000120644 8 1 -0.000245148 0.000099773 0.000313553 9 6 0.000551408 0.000774882 0.000645146 10 6 0.000692957 -0.000333723 -0.000460157 11 6 0.002015216 -0.001291139 -0.002530543 12 1 0.000144502 0.000074502 0.000165877 13 1 -0.000017102 -0.000069813 0.000051401 14 1 0.000175925 -0.000234235 -0.000263288 15 1 0.000248756 -0.000073776 -0.000317927 16 1 -0.000042629 0.000192454 0.000064511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719105 RMS 0.000782190 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.54212 # 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 -1.104061 1.483934 0.845319 2 6 0 -0.708803 0.322634 1.321951 3 6 0 -0.817624 -0.983494 0.575992 4 1 0 -0.968857 2.397880 1.392354 5 1 0 -0.226658 0.275678 2.283367 6 1 0 -1.014961 -1.792690 1.271536 7 1 0 -1.638632 -0.947484 -0.131138 8 1 0 -1.573987 1.569784 -0.116016 9 6 0 0.504043 -1.294355 -0.195275 10 6 0 0.709889 -0.314795 -1.323264 11 6 0 1.417196 0.790728 -1.225500 12 1 0 0.450837 -2.305059 -0.586642 13 1 0 0.190604 -0.537736 -2.239577 14 1 0 1.503213 1.483692 -2.041114 15 1 0 1.934930 1.052266 -0.322220 16 1 0 1.335880 -1.251708 0.498708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316063 0.000000 3 C 2.498556 1.508068 0.000000 4 H 1.073697 2.092661 3.481811 0.000000 5 H 2.073089 1.076564 2.202246 2.418368 0.000000 6 H 3.305429 2.137959 1.085137 4.192564 2.433797 7 H 2.674141 2.142254 1.084151 3.736454 3.052807 8 H 1.073483 2.090855 2.751397 1.824035 3.040895 9 C 3.374570 2.527375 1.561503 4.280491 3.023673 10 C 3.350909 3.068577 2.527375 4.189437 3.772740 11 C 3.335500 3.350894 3.374560 3.889647 3.908923 12 H 4.338743 3.448516 2.169619 5.296187 3.918693 13 H 3.908950 3.772752 3.023682 4.811769 4.614410 14 H 3.889649 4.189424 4.280483 4.328461 4.811745 15 H 3.284045 3.197653 3.539443 3.630761 3.473419 16 H 3.682008 2.708692 2.171518 4.407937 2.821248 6 7 8 9 10 6 H 0.000000 7 H 1.752380 0.000000 8 H 3.680223 2.518143 0.000000 9 C 2.169619 2.171519 3.539461 0.000000 10 C 3.448516 2.708691 3.197683 1.508068 0.000000 11 C 4.338735 3.681996 3.284061 2.498556 1.316064 12 H 2.421551 2.533057 4.397251 1.085137 2.137960 13 H 3.918700 2.821261 3.473462 2.202246 1.076564 14 H 5.296180 4.407927 3.630781 3.481811 2.092661 15 H 4.397237 4.099496 3.552864 2.751397 2.090855 16 H 2.533057 3.055648 4.099515 1.084151 2.142254 11 12 13 14 15 11 C 0.000000 12 H 3.305433 0.000000 13 H 2.073089 2.433793 0.000000 14 H 1.073697 4.192567 2.418368 0.000000 15 H 1.073483 3.680229 3.040895 1.824035 0.000000 16 H 2.674145 1.752380 3.052805 3.736457 2.518150 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): 4.8444634 2.9370267 2.0714290 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 223.7063112331 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) = -231.688682321 A.U. after 9 cycles Convg = 0.5315D-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= 2.03D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-01 1.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 7.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-10 4.10D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.64D-15 1.45D-08. Inverted reduced A of dimension 310 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 -0.001885418 0.000081969 0.002335066 2 6 -0.000626368 0.000062357 0.000410622 3 6 -0.000299527 0.000567121 -0.000750385 4 1 -0.000187078 -0.000078494 0.000267037 5 1 -0.000000379 -0.000064721 -0.000035267 6 1 -0.000103772 0.000053200 -0.000165109 7 1 0.000082249 0.000123785 -0.000094560 8 1 -0.000214886 0.000076230 0.000283157 9 6 0.000470834 0.000677208 0.000542442 10 6 0.000601957 -0.000238978 -0.000381066 11 6 0.001736150 -0.001166870 -0.002153801 12 1 0.000121272 0.000073872 0.000143875 13 1 -0.000015125 -0.000047742 0.000054088 14 1 0.000147925 -0.000205928 -0.000219505 15 1 0.000214727 -0.000077543 -0.000282965 16 1 -0.000042561 0.000164534 0.000046370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335066 RMS 0.000673163 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.85649 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121647 1.485574 0.865929 2 6 0 -0.713853 0.321993 1.325986 3 6 0 -0.819908 -0.978120 0.569289 4 1 0 -0.988996 2.394040 1.422579 5 1 0 -0.224076 0.267927 2.283237 6 1 0 -1.026933 -1.790999 1.257803 7 1 0 -1.634205 -0.934411 -0.145164 8 1 0 -1.599881 1.578908 -0.090740 9 6 0 0.507953 -1.287923 -0.190546 10 6 0 0.714409 -0.317995 -1.326657 11 6 0 1.433672 0.781015 -1.244762 12 1 0 0.463425 -2.302283 -0.573655 13 1 0 0.186080 -0.544072 -2.237092 14 1 0 1.520284 1.465248 -2.067615 15 1 0 1.961178 1.045691 -0.347923 16 1 0 1.335668 -1.234162 0.507616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 C 2.499766 1.508022 0.000000 4 H 1.073669 2.092465 3.482550 0.000000 5 H 2.072935 1.076631 2.201197 2.417890 0.000000 6 H 3.301283 2.137148 1.085211 4.188453 2.436241 7 H 2.672331 2.142401 1.084174 3.735331 3.054703 8 H 1.073608 2.090931 2.753613 1.824214 3.040934 9 C 3.385856 2.526758 1.560943 4.289507 3.012663 10 C 3.381035 3.079940 2.526758 4.220784 3.775632 11 C 3.388373 3.381022 3.385847 3.947895 3.931687 12 H 4.351175 3.446947 2.169487 5.305650 3.903904 13 H 3.931711 3.775642 3.012671 4.838025 4.610959 14 H 3.947897 4.220773 4.289500 4.397794 4.838004 15 H 3.342266 3.237515 3.559709 3.695436 3.507600 16 H 3.682899 2.700349 2.171606 4.405118 2.800339 6 7 8 9 10 6 H 0.000000 7 H 1.752381 0.000000 8 H 3.674657 2.514142 0.000000 9 C 2.169487 2.171606 3.559725 0.000000 10 C 3.446947 2.700349 3.237540 1.508023 0.000000 11 C 4.351168 3.682889 3.342280 2.499766 1.316005 12 H 2.415950 2.540616 4.421999 1.085211 2.137149 13 H 3.903911 2.800351 3.507637 2.201197 1.076631 14 H 5.305645 4.405109 3.695454 3.482550 2.092465 15 H 4.421987 4.109586 3.609931 2.753613 2.090931 16 H 2.540616 3.055506 4.109603 1.084174 2.142401 11 12 13 14 15 11 C 0.000000 12 H 3.301286 0.000000 13 H 2.072935 2.436237 0.000000 14 H 1.073669 4.188456 2.417890 0.000000 15 H 1.073608 3.674663 3.040934 1.824213 0.000000 16 H 2.672335 1.752381 3.054702 3.735333 2.514148 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): 4.8744596 2.8863275 2.0530021 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 223.3430843156 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) = -231.689129374 A.U. after 9 cycles Convg = 0.6713D-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= 2.03D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 7.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-10 4.05D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-15 1.48D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001637468 0.000010999 0.001982736 2 6 -0.000526284 0.000103765 0.000327401 3 6 -0.000239081 0.000494290 -0.000614326 4 1 -0.000160608 -0.000073074 0.000222230 5 1 0.000001854 -0.000045027 -0.000042035 6 1 -0.000080660 0.000051394 -0.000140470 7 1 0.000072783 0.000104021 -0.000070325 8 1 -0.000186895 0.000053751 0.000253744 9 6 0.000387438 0.000583344 0.000434240 10 6 0.000520065 -0.000148395 -0.000319911 11 6 0.001493982 -0.001053771 -0.001808502 12 1 0.000097438 0.000070438 0.000120111 13 1 -0.000011795 -0.000027066 0.000054107 14 1 0.000125808 -0.000179726 -0.000179983 15 1 0.000183124 -0.000081253 -0.000249173 16 1 -0.000039701 0.000136310 0.000030155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982736 RMS 0.000574571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.17085 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139752 1.486851 0.886376 2 6 0 -0.718667 0.321640 1.329870 3 6 0 -0.821935 -0.972631 0.562950 4 1 0 -1.009537 2.389981 1.452156 5 1 0 -0.220529 0.261162 2.282486 6 1 0 -1.037939 -1.788995 1.244658 7 1 0 -1.629906 -0.921607 -0.158196 8 1 0 -1.627112 1.586992 -0.065113 9 6 0 0.511629 -1.281434 -0.186208 10 6 0 0.718784 -0.320822 -1.330009 11 6 0 1.450560 0.770887 -1.263730 12 1 0 0.475138 -2.299156 -0.561367 13 1 0 0.180913 -0.549056 -2.234376 14 1 0 1.537714 1.446707 -2.093415 15 1 0 1.988426 1.037706 -0.373568 16 1 0 1.335465 -1.217212 0.515675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315947 0.000000 3 C 2.500932 1.507968 0.000000 4 H 1.073642 2.092270 3.483251 0.000000 5 H 2.072778 1.076697 2.200168 2.417406 0.000000 6 H 3.296953 2.136346 1.085281 4.184221 2.438932 7 H 2.670590 2.142513 1.084191 3.734261 3.056504 8 H 1.073722 2.091021 2.755801 1.824362 3.040974 9 C 3.397190 2.526255 1.560446 4.298543 3.001685 10 C 3.410895 3.090952 2.526255 4.251587 3.777716 11 C 3.441697 3.410884 3.397182 4.006192 3.953227 12 H 4.363219 3.445362 2.169368 5.314747 3.889304 13 H 3.953248 3.777725 3.001692 4.862677 4.606480 14 H 4.006194 4.251578 4.298536 4.466467 4.862659 15 H 3.402159 3.277621 3.580035 3.761609 3.540781 16 H 3.684573 2.692663 2.171735 4.403166 2.779987 6 7 8 9 10 6 H 0.000000 7 H 1.752366 0.000000 8 H 3.668775 2.510327 0.000000 9 C 2.169368 2.171735 3.580048 0.000000 10 C 3.445362 2.692663 3.277644 1.507968 0.000000 11 C 4.363213 3.684564 3.402172 2.500932 1.315947 12 H 2.410684 2.547823 4.446107 1.085281 2.136347 13 H 3.889310 2.779997 3.540813 2.200169 1.076697 14 H 5.314743 4.403158 3.761624 3.483251 2.092270 15 H 4.446097 4.120390 3.670010 2.755801 2.091021 16 H 2.547822 3.055308 4.120405 1.084191 2.142513 11 12 13 14 15 11 C 0.000000 12 H 3.296956 0.000000 13 H 2.072778 2.438929 0.000000 14 H 1.073642 4.184223 2.417406 0.000000 15 H 1.073722 3.668781 3.040974 1.824361 0.000000 16 H 2.670592 1.752366 3.056502 3.734263 2.510331 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): 4.9060680 2.8364882 2.0347711 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9872609832 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) = -231.689508338 A.U. after 9 cycles Convg = 0.7993D-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= 2.02D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-01 1.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-07 6.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-10 3.97D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-15 1.50D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001419546 -0.000052530 0.001660721 2 6 -0.000433131 0.000147525 0.000256062 3 6 -0.000179448 0.000425665 -0.000481503 4 1 -0.000138211 -0.000066470 0.000181881 5 1 0.000003477 -0.000025736 -0.000047540 6 1 -0.000059158 0.000047463 -0.000114338 7 1 0.000061053 0.000084765 -0.000049321 8 1 -0.000161301 0.000032344 0.000226430 9 6 0.000306074 0.000494129 0.000327793 10 6 0.000444945 -0.000061287 -0.000270450 11 6 0.001281382 -0.000951473 -0.001492957 12 1 0.000074530 0.000064169 0.000095683 13 1 -0.000008038 -0.000007320 0.000053085 14 1 0.000107732 -0.000154940 -0.000144880 15 1 0.000154023 -0.000085289 -0.000217605 16 1 -0.000034383 0.000108985 0.000016937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660721 RMS 0.000485894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.48518 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158575 1.487710 0.906558 2 6 0 -0.723122 0.321689 1.333586 3 6 0 -0.823610 -0.967061 0.557169 4 1 0 -1.030758 2.385786 1.480813 5 1 0 -0.215707 0.255765 2.281002 6 1 0 -1.047595 -1.786649 1.232511 7 1 0 -1.625891 -0.909322 -0.169822 8 1 0 -1.656067 1.593692 -0.039157 9 6 0 0.514962 -1.274956 -0.182441 10 6 0 0.722927 -0.323135 -1.333346 11 6 0 1.468041 0.760274 -1.282281 12 1 0 0.485597 -2.295680 -0.550193 13 1 0 0.174908 -0.552226 -2.231459 14 1 0 1.555804 1.428157 -2.118270 15 1 0 2.016956 1.027902 -0.399007 16 1 0 1.335337 -1.201258 0.522582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 C 2.502033 1.507912 0.000000 4 H 1.073614 2.092083 3.483907 0.000000 5 H 2.072628 1.076761 2.199193 2.416940 0.000000 6 H 3.292414 2.135554 1.085348 4.179851 2.441890 7 H 2.668846 2.142572 1.084206 3.733165 3.058200 8 H 1.073827 2.091124 2.757905 1.824481 3.041023 9 C 3.408661 2.525959 1.559999 4.307749 2.990909 10 C 3.440404 3.101513 2.525958 4.281723 3.778846 11 C 3.495610 3.440394 3.408655 4.064600 3.973226 12 H 4.374867 3.443871 2.169217 5.323574 3.875225 13 H 3.973244 3.778853 2.990915 4.885336 4.600841 14 H 4.064602 4.281715 4.307744 4.534397 4.885320 15 H 3.464090 3.317927 3.600411 3.829638 3.572594 16 H 3.687490 2.685954 2.171888 4.402670 2.760561 6 7 8 9 10 6 H 0.000000 7 H 1.752331 0.000000 8 H 3.662524 2.506604 0.000000 9 C 2.169217 2.171888 3.600422 0.000000 10 C 3.443871 2.685954 3.317945 1.507912 0.000000 11 C 4.374862 3.687483 3.464100 2.502033 1.315894 12 H 2.405790 2.554418 4.469351 1.085348 2.135554 13 H 3.875230 2.760570 3.572621 2.199193 1.076761 14 H 5.323570 4.402663 3.829651 3.483907 2.092083 15 H 4.469342 4.132275 3.733725 2.757905 2.091124 16 H 2.554418 3.055081 4.132287 1.084206 2.142572 11 12 13 14 15 11 C 0.000000 12 H 3.292416 0.000000 13 H 2.072628 2.441888 0.000000 14 H 1.073614 4.179853 2.416940 0.000000 15 H 1.073827 3.662528 3.041023 1.824481 0.000000 16 H 2.668848 1.752331 3.058198 3.733166 2.506608 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): 4.9392948 2.7874388 2.0167183 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6374693642 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) = -231.689826190 A.U. after 9 cycles Convg = 0.9715D-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= 2.01D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.89D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-15 1.51D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001226277 -0.000110742 0.001369287 2 6 -0.000346353 0.000192543 0.000192078 3 6 -0.000124388 0.000361089 -0.000358442 4 1 -0.000118502 -0.000058499 0.000146279 5 1 0.000004554 -0.000006995 -0.000053716 6 1 -0.000040405 0.000041619 -0.000087917 7 1 0.000047893 0.000066570 -0.000032419 8 1 -0.000137642 0.000011924 0.000202920 9 6 0.000230613 0.000410516 0.000229496 10 6 0.000375975 0.000022943 -0.000228073 11 6 0.001092599 -0.000860585 -0.001206975 12 1 0.000053757 0.000055342 0.000071713 13 1 -0.000003872 0.000011996 0.000052899 14 1 0.000092398 -0.000131132 -0.000114588 15 1 0.000126880 -0.000090150 -0.000189868 16 1 -0.000027228 0.000083560 0.000007325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369287 RMS 0.000407242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.79948 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178294 1.488079 0.926316 2 6 0 -0.727035 0.322270 1.337051 3 6 0 -0.824843 -0.961472 0.552148 4 1 0 -1.052825 2.381559 1.508157 5 1 0 -0.209109 0.252186 2.278536 6 1 0 -1.055527 -1.783935 1.221826 7 1 0 -1.622334 -0.897860 -0.179630 8 1 0 -1.687234 1.598589 -0.012881 9 6 0 0.517841 -1.268589 -0.179418 10 6 0 0.726698 -0.324741 -1.336640 11 6 0 1.486275 0.749116 -1.300237 12 1 0 0.494426 -2.291883 -0.540597 13 1 0 0.167714 -0.552960 -2.228271 14 1 0 1.574759 1.409774 -2.141836 15 1 0 2.047130 1.015773 -0.424075 16 1 0 1.335355 -1.186755 0.528050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 C 2.503045 1.507857 0.000000 4 H 1.073586 2.091911 3.484507 0.000000 5 H 2.072499 1.076825 2.198297 2.416521 0.000000 6 H 3.287624 2.134779 1.085416 4.175324 2.445168 7 H 2.667020 2.142568 1.084222 3.731964 3.059802 8 H 1.073929 2.091242 2.759872 1.824575 3.041093 9 C 3.420342 2.525911 1.559587 4.317231 2.980394 10 C 3.469334 3.111364 2.525911 4.310874 3.778634 11 C 3.550144 3.469326 3.420337 4.122981 3.991100 12 H 4.386107 3.442575 2.168998 5.332208 3.861963 13 H 3.991114 3.778640 2.980399 4.905304 4.593644 14 H 4.122983 4.310867 4.317227 4.601197 4.905291 15 H 3.528454 3.358348 3.620876 3.899823 3.602470 16 H 3.692124 2.680502 2.172048 4.404189 2.742284 6 7 8 9 10 6 H 0.000000 7 H 1.752278 0.000000 8 H 3.655821 2.502854 0.000000 9 C 2.168998 2.172048 3.620885 0.000000 10 C 3.442575 2.680502 3.358364 1.507857 0.000000 11 C 4.386103 3.692118 3.528462 2.503044 1.315846 12 H 2.401354 2.560131 4.491536 1.085416 2.134779 13 H 3.861967 2.742291 3.602492 2.198298 1.076825 14 H 5.332204 4.404184 3.899833 3.484507 2.091911 15 H 4.491529 4.145686 3.801872 2.759872 2.091242 16 H 2.560131 3.054865 4.145696 1.084222 2.142569 11 12 13 14 15 11 C 0.000000 12 H 3.287627 0.000000 13 H 2.072499 2.445166 0.000000 14 H 1.073586 4.175326 2.416521 0.000000 15 H 1.073929 3.655824 3.041093 1.824575 0.000000 16 H 2.667021 1.752278 3.059801 3.731965 2.502857 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): 4.9740347 2.7392958 1.9989149 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2942570503 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) = -231.690090312 A.U. after 10 cycles Convg = 0.1966D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-07 6.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-10 3.80D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.64D-15 1.53D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001054099 -0.000165636 0.001109920 2 6 -0.000267296 0.000238658 0.000133316 3 6 -0.000076331 0.000300761 -0.000250087 4 1 -0.000100764 -0.000049088 0.000115810 5 1 0.000004093 0.000011235 -0.000062717 6 1 -0.000025033 0.000034248 -0.000062427 7 1 0.000034294 0.000049876 -0.000019865 8 1 -0.000114679 -0.000007729 0.000185523 9 6 0.000163665 0.000333626 0.000144072 10 6 0.000314503 0.000104473 -0.000190650 11 6 0.000923608 -0.000782460 -0.000951483 12 1 0.000035881 0.000044534 0.000049261 13 1 0.000001766 0.000031344 0.000055618 14 1 0.000079116 -0.000108170 -0.000089529 15 1 0.000100340 -0.000096448 -0.000168133 16 1 -0.000019063 0.000060775 0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109920 RMS 0.000339301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11373 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199025 1.487879 0.945422 2 6 0 -0.730173 0.323518 1.340118 3 6 0 -0.825553 -0.955964 0.548091 4 1 0 -1.075772 2.377428 1.533672 5 1 0 -0.200111 0.250939 2.274712 6 1 0 -1.061366 -1.780833 1.213122 7 1 0 -1.619426 -0.887590 -0.187210 8 1 0 -1.721115 1.601204 0.013691 9 6 0 0.520152 -1.262465 -0.177305 10 6 0 0.729915 -0.325409 -1.339804 11 6 0 1.505363 0.737380 -1.317349 12 1 0 0.501253 -2.287815 -0.533091 13 1 0 0.158880 -0.550507 -2.224647 14 1 0 1.594668 1.391830 -2.163662 15 1 0 2.079306 1.000756 -0.448576 16 1 0 1.335587 -1.174218 0.531819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 C 2.503942 1.507806 0.000000 4 H 1.073557 2.091757 3.485037 0.000000 5 H 2.072405 1.076893 2.197502 2.416170 0.000000 6 H 3.282544 2.134036 1.085487 4.170623 2.448843 7 H 2.665042 2.142495 1.084241 3.730595 3.061334 8 H 1.074032 2.091377 2.761652 1.824646 3.041198 9 C 3.432271 2.526109 1.559187 4.327036 2.970111 10 C 3.497296 3.120087 2.526109 4.338513 3.776486 11 C 3.605149 3.497290 3.432266 4.180949 4.006017 12 H 4.396910 3.441567 2.168685 5.340694 3.849798 13 H 4.006028 3.776491 2.970115 4.921598 4.584258 14 H 4.180950 4.338508 4.327032 4.666147 4.921588 15 H 3.595549 3.398713 3.641471 3.972286 3.629637 16 H 3.698930 2.676551 2.172193 4.408237 2.725274 6 7 8 9 10 6 H 0.000000 7 H 1.752211 0.000000 8 H 3.648572 2.498959 0.000000 9 C 2.168685 2.172194 3.641478 0.000000 10 C 3.441566 2.676551 3.398726 1.507806 0.000000 11 C 4.396906 3.698926 3.595556 2.503942 1.315806 12 H 2.397513 2.564672 4.512467 1.085487 2.134036 13 H 3.849800 2.725279 3.629655 2.197502 1.076893 14 H 5.340691 4.408233 3.972294 3.485037 2.091757 15 H 4.512461 4.161104 3.875233 2.761652 2.091377 16 H 2.564672 3.054711 4.161112 1.084241 2.142495 11 12 13 14 15 11 C 0.000000 12 H 3.282546 0.000000 13 H 2.072405 2.448841 0.000000 14 H 1.073557 4.170624 2.416170 0.000000 15 H 1.074032 3.648575 3.041198 1.824646 0.000000 16 H 2.665043 1.752211 3.061333 3.730595 2.498961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0100240 2.6923915 1.9815293 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9602976679 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) = -231.690308612 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-10 3.70D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-15 1.53D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000901218 -0.000218579 0.000884618 2 6 -0.000198738 0.000285924 0.000080297 3 6 -0.000036549 0.000245282 -0.000159461 4 1 -0.000084901 -0.000038416 0.000090656 5 1 0.000000158 0.000029063 -0.000076882 6 1 -0.000013114 0.000026035 -0.000039176 7 1 0.000021424 0.000035077 -0.000011188 8 1 -0.000090486 -0.000026892 0.000176968 9 6 0.000106748 0.000264635 0.000074246 10 6 0.000263197 0.000182459 -0.000158570 11 6 0.000772231 -0.000718512 -0.000728013 12 1 0.000021211 0.000032766 0.000029349 13 1 0.000010874 0.000051062 0.000063508 14 1 0.000067740 -0.000086250 -0.000069822 15 1 0.000072355 -0.000104799 -0.000154979 16 1 -0.000010932 0.000041145 -0.000001552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901218 RMS 0.000283232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 9.42789 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220766 1.487033 0.963592 2 6 0 -0.732291 0.325561 1.342591 3 6 0 -0.825671 -0.950669 0.545189 4 1 0 -1.099463 2.373540 1.556763 5 1 0 -0.188119 0.252541 2.269092 6 1 0 -1.064779 -1.777343 1.206921 7 1 0 -1.617351 -0.878928 -0.192192 8 1 0 -1.758043 1.601053 0.040494 9 6 0 0.521786 -1.256748 -0.176243 10 6 0 0.732385 -0.324895 -1.342704 11 6 0 1.525296 0.725090 -1.333323 12 1 0 0.505733 -2.283555 -0.528184 13 1 0 0.147989 -0.544099 -2.220365 14 1 0 1.615463 1.374686 -2.183238 15 1 0 2.113681 0.982348 -0.472278 16 1 0 1.336084 -1.164194 0.533678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 C 2.504706 1.507757 0.000000 4 H 1.073527 2.091627 3.485485 0.000000 5 H 2.072356 1.076967 2.196822 2.415905 0.000000 6 H 3.277147 2.133345 1.085565 4.165744 2.452992 7 H 2.662872 2.142354 1.084267 3.729021 3.062816 8 H 1.074140 2.091532 2.763208 1.824702 3.041348 9 C 3.444423 2.526514 1.558779 4.337137 2.959998 10 C 3.523759 3.127168 2.526514 4.363958 3.771715 11 C 3.660223 3.523754 3.444419 4.237847 4.017026 12 H 4.407213 3.440929 2.168260 5.349037 3.839007 13 H 4.017035 3.771718 2.960001 4.933097 4.571962 14 H 4.237848 4.363953 4.337134 4.728229 4.933089 15 H 3.665373 3.438703 3.662183 4.046815 3.653219 16 H 3.708276 2.674301 2.172305 4.415219 2.709612 6 7 8 9 10 6 H 0.000000 7 H 1.752142 0.000000 8 H 3.640705 2.494843 0.000000 9 C 2.168260 2.172305 3.662188 0.000000 10 C 3.440929 2.674301 3.438712 1.507757 0.000000 11 C 4.407211 3.708273 3.665378 2.504706 1.315775 12 H 2.394441 2.567753 4.531915 1.085565 2.133345 13 H 3.839009 2.709616 3.653233 2.196822 1.076967 14 H 5.349035 4.415216 4.046822 3.485485 2.091627 15 H 4.531911 4.178923 3.954235 2.763208 2.091532 16 H 2.567752 3.054675 4.178928 1.084267 2.142354 11 12 13 14 15 11 C 0.000000 12 H 3.277149 0.000000 13 H 2.072356 2.452991 0.000000 14 H 1.073527 4.165745 2.415905 0.000000 15 H 1.074140 3.640707 3.041348 1.824702 0.000000 16 H 2.662872 1.752142 3.062816 3.729021 2.494844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0468175 2.6472626 1.9648126 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6401766414 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) = -231.690489434 A.U. after 10 cycles Convg = 0.1988D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.34D+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= 5.21D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-07 6.55D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-10 3.61D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-15 1.52D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000767401 -0.000269400 0.000694993 2 6 -0.000143624 0.000333408 0.000035464 3 6 -0.000005519 0.000195423 -0.000087718 4 1 -0.000071363 -0.000027192 0.000070451 5 1 -0.000009600 0.000046344 -0.000098227 6 1 -0.000004223 0.000018158 -0.000019685 7 1 0.000010731 0.000022577 -0.000005096 8 1 -0.000062880 -0.000045586 0.000179654 9 6 0.000060574 0.000204489 0.000020886 10 6 0.000224546 0.000254492 -0.000133717 11 6 0.000638222 -0.000669037 -0.000538157 12 1 0.000009712 0.000021709 0.000013023 13 1 0.000025765 0.000071044 0.000078625 14 1 0.000058532 -0.000066020 -0.000054874 15 1 0.000040711 -0.000115416 -0.000152764 16 1 -0.000004181 0.000025006 -0.000002857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767401 RMS 0.000240302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74198 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243342 1.485492 0.980540 2 6 0 -0.733214 0.328482 1.344274 3 6 0 -0.825165 -0.945729 0.543568 4 1 0 -1.123600 2.370033 1.576903 5 1 0 -0.172821 0.257368 2.261300 6 1 0 -1.065556 -1.773494 1.203613 7 1 0 -1.616242 -0.872246 -0.194345 8 1 0 -1.797957 1.597789 0.067404 9 6 0 0.522669 -1.251599 -0.176308 10 6 0 0.733968 -0.323015 -1.345189 11 6 0 1.545905 0.712338 -1.347883 12 1 0 0.507640 -2.279198 -0.526248 13 1 0 0.134854 -0.533192 -2.215202 14 1 0 1.636919 1.358715 -2.200123 15 1 0 2.150111 0.960286 -0.494956 16 1 0 1.336867 -1.157131 0.533534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 C 2.505325 1.507713 0.000000 4 H 1.073499 2.091518 3.485845 0.000000 5 H 2.072354 1.077049 2.196270 2.415726 0.000000 6 H 3.271446 2.132730 1.085654 4.160712 2.457657 7 H 2.660515 2.142157 1.084305 3.727249 3.064259 8 H 1.074256 2.091702 2.764514 1.824748 3.041542 9 C 3.456698 2.527067 1.558344 4.347432 2.950020 10 C 3.548164 3.132137 2.527067 4.386535 3.763758 11 C 3.714730 3.548160 3.456696 4.292852 4.023334 12 H 4.416926 3.440722 2.167721 5.357195 3.829833 13 H 4.023341 3.763761 2.950023 4.938874 4.556174 14 H 4.292853 4.386532 4.347431 4.786351 4.938868 15 H 3.737439 3.477859 3.682891 4.122762 3.672472 16 H 3.720316 2.673870 2.172366 4.425314 2.695393 6 7 8 9 10 6 H 0.000000 7 H 1.752081 0.000000 8 H 3.632208 2.490504 0.000000 9 C 2.167721 2.172366 3.682895 0.000000 10 C 3.440722 2.673870 3.477866 1.507713 0.000000 11 C 4.416925 3.720313 3.737443 2.505325 1.315753 12 H 2.392301 2.569152 4.549641 1.085653 2.132730 13 H 3.829835 2.695396 3.672483 2.196270 1.077049 14 H 5.357193 4.425312 4.122767 3.485845 2.091518 15 H 4.549638 4.199280 4.038552 2.764514 2.091702 16 H 2.569152 3.054802 4.199284 1.084305 2.142157 11 12 13 14 15 11 C 0.000000 12 H 3.271448 0.000000 13 H 2.072354 2.457656 0.000000 14 H 1.073499 4.160713 2.415726 0.000000 15 H 1.074256 3.632210 3.041542 1.824748 0.000000 16 H 2.660515 1.752081 3.064259 3.727250 2.490505 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0838578 2.6045426 1.9490411 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3393766802 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) = -231.690641125 A.U. after 10 cycles Convg = 0.2180D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.32D+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= 5.13D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-07 6.41D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-10 3.52D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-15 1.49D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000653332 -0.000315393 0.000541325 2 6 -0.000103530 0.000377728 0.000001481 3 6 0.000016701 0.000151875 -0.000034286 4 1 -0.000060732 -0.000016776 0.000054135 5 1 -0.000026510 0.000062283 -0.000126971 6 1 0.000002451 0.000012265 -0.000005569 7 1 0.000003767 0.000012750 0.000000273 8 1 -0.000030764 -0.000063135 0.000193807 9 6 0.000025355 0.000153621 -0.000016767 10 6 0.000199058 0.000316230 -0.000117464 11 6 0.000522937 -0.000631840 -0.000383013 12 1 0.000001109 0.000013590 0.000001249 13 1 0.000047519 0.000090285 0.000101488 14 1 0.000051742 -0.000048531 -0.000043220 15 1 0.000004518 -0.000127465 -0.000161970 16 1 -0.000000290 0.000012513 -0.000004496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653332 RMS 0.000210927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 10.05601 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266426 1.483265 0.996097 2 6 0 -0.732917 0.332278 1.345038 3 6 0 -0.824062 -0.941246 0.543219 4 1 0 -1.147796 2.366990 1.593845 5 1 0 -0.154374 0.265492 2.251151 6 1 0 -1.063726 -1.769337 1.203284 7 1 0 -1.616119 -0.867729 -0.193711 8 1 0 -1.840326 1.591346 0.094300 9 6 0 0.522800 -1.247117 -0.177457 10 6 0 0.734647 -0.319725 -1.347137 11 6 0 1.566885 0.699272 -1.360884 12 1 0 0.506984 -2.274827 -0.527345 13 1 0 0.119656 -0.517702 -2.208999 14 1 0 1.658693 1.344171 -2.214126 15 1 0 2.188069 0.934688 -0.516498 16 1 0 1.337909 -1.153189 0.531486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 C 2.505802 1.507676 0.000000 4 H 1.073473 2.091430 3.486122 0.000000 5 H 2.072389 1.077132 2.195844 2.415622 0.000000 6 H 3.265492 2.132209 1.085753 4.155575 2.462819 7 H 2.658026 2.141918 1.084355 3.725331 3.065655 8 H 1.074374 2.091877 2.765564 1.824789 3.041764 9 C 3.468940 2.527708 1.557873 4.357771 2.940185 10 C 3.570127 3.134750 2.527708 4.405837 3.752401 11 C 3.767978 3.570125 3.468939 4.345250 4.024636 12 H 4.425960 3.440955 2.167078 5.365092 3.822389 13 H 4.024641 3.752403 2.940187 4.938574 4.536676 14 H 4.345251 4.405835 4.357770 4.839751 4.938569 15 H 3.810829 3.515733 3.703386 4.199171 3.687105 16 H 3.734878 2.675220 2.172366 4.438355 2.682687 6 7 8 9 10 6 H 0.000000 7 H 1.752036 0.000000 8 H 3.623140 2.486015 0.000000 9 C 2.167078 2.172366 3.703388 0.000000 10 C 3.440955 2.675220 3.515738 1.507676 0.000000 11 C 4.425958 3.734876 3.810832 2.505801 1.315737 12 H 2.391177 2.568814 4.565479 1.085753 2.132209 13 H 3.822390 2.682689 3.687113 2.195844 1.077132 14 H 5.365091 4.438353 4.199174 3.486122 2.091430 15 H 4.565477 4.221937 4.127013 2.765564 2.091877 16 H 2.568814 3.055107 4.221940 1.084355 2.141918 11 12 13 14 15 11 C 0.000000 12 H 3.265493 0.000000 13 H 2.072389 2.462818 0.000000 14 H 1.073473 4.155576 2.415622 0.000000 15 H 1.074374 3.623141 3.041764 1.824789 0.000000 16 H 2.658026 1.752036 3.065655 3.725331 2.486016 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1206770 2.5647307 1.9344129 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0623905218 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) = -231.690771281 A.U. after 10 cycles Convg = 0.2476D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-01 1.29D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 3.43D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-15 1.45D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559357 -0.000352309 0.000421910 2 6 -0.000077672 0.000413841 -0.000020772 3 6 0.000030641 0.000115176 0.000002970 4 1 -0.000053266 -0.000008701 0.000040452 5 1 -0.000049506 0.000075487 -0.000160062 6 1 0.000007728 0.000009693 0.000002299 7 1 0.000001377 0.000005738 0.000006434 8 1 0.000004643 -0.000078106 0.000215892 9 6 0.000000629 0.000111976 -0.000040932 10 6 0.000184614 0.000363007 -0.000109067 11 6 0.000427901 -0.000602600 -0.000262311 12 1 -0.000004999 0.000010124 -0.000005611 13 1 0.000074611 0.000106822 0.000129606 14 1 0.000047271 -0.000034847 -0.000033174 15 1 -0.000034516 -0.000138833 -0.000179650 16 1 -0.000000101 0.000003532 -0.000007983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602600 RMS 0.000193463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 10.37008 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289658 1.480413 1.010303 2 6 0 -0.731554 0.336859 1.344862 3 6 0 -0.822447 -0.937244 0.543988 4 1 0 -1.171718 2.364401 1.607762 5 1 0 -0.133382 0.276636 2.238699 6 1 0 -1.059589 -1.764933 1.205647 7 1 0 -1.616872 -0.865283 -0.190632 8 1 0 -1.884310 1.581980 0.121151 9 6 0 0.522262 -1.243294 -0.179534 10 6 0 0.734545 -0.315139 -1.348493 11 6 0 1.587902 0.686029 -1.372401 12 1 0 0.504052 -2.270483 -0.531169 13 1 0 0.102902 -0.498058 -2.201692 14 1 0 1.680457 1.331079 -2.225422 15 1 0 2.226818 0.906019 -0.536992 16 1 0 1.339143 -1.152142 0.527823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 C 2.506154 1.507647 0.000000 4 H 1.073453 2.091360 3.486326 0.000000 5 H 2.072441 1.077210 2.195532 2.415571 0.000000 6 H 3.259350 2.131787 1.085862 4.150381 2.468413 7 H 2.655486 2.141652 1.084415 3.723337 3.066980 8 H 1.074485 2.092042 2.766376 1.824824 3.041986 9 C 3.480998 2.528383 1.557367 4.368004 2.930513 10 C 3.589613 3.135077 2.528383 4.421901 3.737839 11 C 3.819512 3.589612 3.480997 4.394747 4.021251 12 H 4.434270 3.441576 2.166353 5.372651 3.816583 13 H 4.021254 3.737840 2.930514 4.932572 4.513652 14 H 4.394747 4.421900 4.368003 4.888349 4.932569 15 H 3.884541 3.552082 3.723460 4.275148 3.697449 16 H 3.751497 2.678145 2.172305 4.453848 2.671485 6 7 8 9 10 6 H 0.000000 7 H 1.752007 0.000000 8 H 3.613602 2.481497 0.000000 9 C 2.166353 2.172306 3.723462 0.000000 10 C 3.441576 2.678146 3.552085 1.507647 0.000000 11 C 4.434270 3.751496 3.884543 2.506153 1.315723 12 H 2.391042 2.566879 4.579439 1.085862 2.131787 13 H 3.816584 2.671486 3.697454 2.195532 1.077210 14 H 5.372650 4.453847 4.275151 3.486326 2.091360 15 H 4.579437 4.246343 4.217991 2.766376 2.092042 16 H 2.566879 3.055567 4.246345 1.084415 2.141652 11 12 13 14 15 11 C 0.000000 12 H 3.259351 0.000000 13 H 2.072441 2.468412 0.000000 14 H 1.073453 4.150382 2.415571 0.000000 15 H 1.074485 3.613603 3.041986 1.824824 0.000000 16 H 2.655486 1.752007 3.066980 3.723337 2.481497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1571277 2.5279647 1.9209577 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8108702699 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) = -231.690886021 A.U. after 10 cycles Convg = 0.2639D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D+01 2.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 6.31D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 3.84D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.65D-15 1.39D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484141 -0.000377440 0.000332943 2 6 -0.000063426 0.000438227 -0.000033021 3 6 0.000037757 0.000085697 0.000027228 4 1 -0.000048577 -0.000003724 0.000028736 5 1 -0.000075335 0.000084755 -0.000192059 6 1 0.000012027 0.000010453 0.000004651 7 1 0.000002897 0.000001268 0.000013525 8 1 0.000040151 -0.000089103 0.000239679 9 6 -0.000015048 0.000079261 -0.000054796 10 6 0.000177838 0.000392858 -0.000105885 11 6 0.000352708 -0.000577286 -0.000173372 12 1 -0.000009046 0.000011195 -0.000008269 13 1 0.000103348 0.000118683 0.000158069 14 1 0.000044577 -0.000025341 -0.000023879 15 1 -0.000072676 -0.000147101 -0.000200214 16 1 -0.000003053 -0.000002402 -0.000013336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577286 RMS 0.000184256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 10.68424 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312765 1.477026 1.023385 2 6 0 -0.729390 0.342086 1.343819 3 6 0 -0.820438 -0.933665 0.545623 4 1 0 -1.195188 2.362177 1.619159 5 1 0 -0.110655 0.290307 2.224163 6 1 0 -1.053607 -1.760324 1.210160 7 1 0 -1.618303 -0.864590 -0.185634 8 1 0 -1.929075 1.570148 0.148046 9 6 0 0.521196 -1.240028 -0.182313 10 6 0 0.733880 -0.309478 -1.349270 11 6 0 1.608706 0.672691 -1.382687 12 1 0 0.499301 -2.266155 -0.537176 13 1 0 0.085231 -0.474993 -2.193296 14 1 0 1.701991 1.319242 -2.234470 15 1 0 2.265670 0.874886 -0.556707 16 1 0 1.340484 -1.153484 0.522934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 C 2.506406 1.507629 0.000000 4 H 1.073436 2.091303 3.486473 0.000000 5 H 2.072496 1.077275 2.195312 2.415551 0.000000 6 H 3.253073 2.131457 1.085976 4.145159 2.474359 7 H 2.652969 2.141369 1.084480 3.721335 3.068210 8 H 1.074583 2.092189 2.766988 1.824849 3.042188 9 C 3.492779 2.529057 1.556834 4.378032 2.921009 10 C 3.606916 3.133436 2.529057 4.435156 3.720538 11 C 3.869255 3.606914 3.492778 4.441539 4.013950 12 H 4.441884 3.442491 2.165570 5.379826 3.812157 13 H 4.013952 3.720539 2.921009 4.921771 4.487539 14 H 4.441539 4.435155 4.378031 4.932729 4.921768 15 H 3.957835 3.586957 3.742999 4.350168 3.704307 16 H 3.769584 2.682343 2.172192 4.471154 2.661676 6 7 8 9 10 6 H 0.000000 7 H 1.751987 0.000000 8 H 3.603689 2.477070 0.000000 9 C 2.165570 2.172192 3.743001 0.000000 10 C 3.442491 2.682343 3.586959 1.507629 0.000000 11 C 4.441884 3.769583 3.957836 2.506406 1.315710 12 H 2.391771 2.563632 4.591705 1.085976 2.131457 13 H 3.812157 2.661677 3.704310 2.195312 1.077275 14 H 5.379826 4.471153 4.350170 3.486473 2.091303 15 H 4.591704 4.271852 4.309982 2.766988 2.092189 16 H 2.563632 3.056133 4.271853 1.084480 2.141369 11 12 13 14 15 11 C 0.000000 12 H 3.253073 0.000000 13 H 2.072496 2.474358 0.000000 14 H 1.073436 4.145159 2.415551 0.000000 15 H 1.074583 3.603690 3.042188 1.824849 0.000000 16 H 2.652970 1.751987 3.068210 3.721335 2.477070 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1934432 2.4939938 1.9085355 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5832673455 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) = -231.690989693 A.U. after 10 cycles Convg = 0.2622D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-07 6.32D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-10 3.81D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-15 1.30D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424441 -0.000391641 0.000268938 2 6 -0.000057685 0.000451185 -0.000038447 3 6 0.000040160 0.000063307 0.000041880 4 1 -0.000045829 -0.000001447 0.000019000 5 1 -0.000100621 0.000089876 -0.000218373 6 1 0.000015361 0.000013291 0.000003465 7 1 0.000006572 -0.000001265 0.000020527 8 1 0.000072742 -0.000095703 0.000259816 9 6 -0.000023898 0.000054828 -0.000061624 10 6 0.000175951 0.000407891 -0.000105138 11 6 0.000294249 -0.000554072 -0.000110873 12 1 -0.000011462 0.000015034 -0.000008199 13 1 0.000130221 0.000125095 0.000182452 14 1 0.000042954 -0.000019436 -0.000015510 15 1 -0.000106706 -0.000150965 -0.000218598 16 1 -0.000007568 -0.000005977 -0.000019316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554072 RMS 0.000179447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99848 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335599 1.473190 1.035654 2 6 0 -0.726710 0.347820 1.342029 3 6 0 -0.818150 -0.930406 0.547864 4 1 0 -1.218179 2.360195 1.628668 5 1 0 -0.086961 0.305978 2.207821 6 1 0 -1.046261 -1.755534 1.216234 7 1 0 -1.620201 -0.865256 -0.179259 8 1 0 -1.973981 1.556337 0.175154 9 6 0 0.519749 -1.237175 -0.185575 10 6 0 0.732883 -0.302980 -1.349523 11 6 0 1.629165 0.659275 -1.392073 12 1 0 0.493214 -2.261801 -0.544778 13 1 0 0.067235 -0.449275 -2.183871 14 1 0 1.723211 1.308355 -2.241828 15 1 0 2.304126 0.841845 -0.575984 16 1 0 1.341858 -1.156624 0.517195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 C 2.506585 1.507621 0.000000 4 H 1.073421 2.091257 3.486577 0.000000 5 H 2.072548 1.077324 2.195164 2.415550 0.000000 6 H 3.246688 2.131205 1.086089 4.139913 2.480592 7 H 2.650535 2.141073 1.084545 3.719376 3.069327 8 H 1.074665 2.092317 2.767444 1.824864 3.042363 9 C 3.504254 2.529712 1.556282 4.387818 2.911660 10 C 3.622495 3.130241 2.529712 4.446209 3.701037 11 C 3.917415 3.622494 3.504253 4.486131 4.003641 12 H 4.448874 3.443600 2.164753 5.386612 3.808792 13 H 4.003643 3.701038 2.911661 4.907226 4.458828 14 H 4.486131 4.446208 4.387818 4.973819 4.907225 15 H 4.030331 3.620608 3.761983 4.424083 3.708642 16 H 3.788601 2.687504 2.172038 4.489675 2.653101 6 7 8 9 10 6 H 0.000000 7 H 1.751971 0.000000 8 H 3.593466 2.472828 0.000000 9 C 2.164753 2.172038 3.761984 0.000000 10 C 3.443600 2.687504 3.620610 1.507621 0.000000 11 C 4.448874 3.788600 4.030332 2.506585 1.315700 12 H 2.393210 2.559387 4.602557 1.086089 2.131205 13 H 3.808793 2.653102 3.708644 2.195164 1.077324 14 H 5.386611 4.489674 4.424084 3.486577 2.091257 15 H 4.602556 4.297898 4.401921 2.767444 2.092317 16 H 2.559387 3.056752 4.297899 1.084545 2.141073 11 12 13 14 15 11 C 0.000000 12 H 3.246688 0.000000 13 H 2.072548 2.480591 0.000000 14 H 1.073421 4.139914 2.415550 0.000000 15 H 1.074665 3.593466 3.042363 1.824864 0.000000 16 H 2.650536 1.751971 3.069326 3.719376 2.472828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2300986 2.4623475 1.8969165 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3760460522 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) = -231.691085090 A.U. after 10 cycles Convg = 0.2510D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-07 6.34D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-10 3.69D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-15 1.32D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376078 -0.000398047 0.000223660 2 6 -0.000057806 0.000455672 -0.000039948 3 6 0.000039826 0.000047109 0.000049887 4 1 -0.000044176 -0.000000903 0.000011361 5 1 -0.000123513 0.000091516 -0.000237289 6 1 0.000017672 0.000016757 0.000000720 7 1 0.000010746 -0.000002517 0.000026394 8 1 0.000101101 -0.000098479 0.000273986 9 6 -0.000028187 0.000037436 -0.000064016 10 6 0.000177313 0.000412419 -0.000105145 11 6 0.000247942 -0.000532724 -0.000068092 12 1 -0.000012657 0.000019674 -0.000006809 13 1 0.000153546 0.000126605 0.000200839 14 1 0.000041840 -0.000016067 -0.000008524 15 1 -0.000135390 -0.000150558 -0.000232369 16 1 -0.000012179 -0.000007892 -0.000024654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532724 RMS 0.000176446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.31278 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358106 1.468972 1.047406 2 6 0 -0.723756 0.353951 1.339610 3 6 0 -0.815676 -0.927365 0.550491 4 1 0 -1.240751 2.358335 1.636866 5 1 0 -0.062908 0.323211 2.189925 6 1 0 -1.037952 -1.750568 1.223365 7 1 0 -1.622389 -0.866917 -0.171958 8 1 0 -2.018604 1.540950 0.202652 9 6 0 0.518049 -1.234595 -0.189142 10 6 0 0.731755 -0.295850 -1.349321 11 6 0 1.649232 0.645764 -1.400862 12 1 0 0.486198 -2.257372 -0.553480 13 1 0 0.049371 -0.421546 -2.173490 14 1 0 1.744116 1.298107 -2.248003 15 1 0 2.341879 0.807321 -0.595140 16 1 0 1.343209 -1.161042 0.510910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 C 2.506709 1.507623 0.000000 4 H 1.073407 2.091220 3.486650 0.000000 5 H 2.072597 1.077359 2.195073 2.415558 0.000000 6 H 3.240201 2.131017 1.086200 4.134634 2.487068 7 H 2.648221 2.140770 1.084607 3.717492 3.070322 8 H 1.074732 2.092433 2.767781 1.824869 3.042515 9 C 3.515435 2.530344 1.555722 4.397366 2.902452 10 C 3.636814 3.125877 2.530344 4.455647 3.679808 11 C 3.964312 3.636814 3.515435 4.529095 3.991142 12 H 4.455327 3.444820 2.163919 5.393025 3.806205 13 H 3.991143 3.679809 2.902453 4.889885 4.427941 14 H 4.529095 4.455647 4.397366 5.012557 4.889884 15 H 4.101906 3.653344 3.780444 4.496970 3.711328 16 H 3.808137 2.693379 2.171855 4.508952 2.645612 6 7 8 9 10 6 H 0.000000 7 H 1.751951 0.000000 8 H 3.582964 2.468835 0.000000 9 C 2.163919 2.171855 3.780445 0.000000 10 C 3.444820 2.693379 3.653345 1.507623 0.000000 11 C 4.455326 3.808137 4.101907 2.506709 1.315696 12 H 2.395216 2.554420 4.612269 1.086200 2.131017 13 H 3.806205 2.645612 3.711329 2.195073 1.077359 14 H 5.393025 4.508952 4.496971 3.486650 2.091220 15 H 4.612268 4.324069 4.493162 2.767781 2.092433 16 H 2.554420 3.057383 4.324070 1.084607 2.140770 11 12 13 14 15 11 C 0.000000 12 H 3.240201 0.000000 13 H 2.072597 2.487068 0.000000 14 H 1.073407 4.134634 2.415558 0.000000 15 H 1.074732 3.582964 3.042515 1.824869 0.000000 16 H 2.648221 1.751951 3.070322 3.717492 2.468835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2676287 2.4325290 1.8858653 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1852289280 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) = -231.691173856 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.23D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 6.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-10 3.75D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-15 1.38D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334981 -0.000399744 0.000191215 2 6 -0.000061867 0.000454832 -0.000039322 3 6 0.000038069 0.000035682 0.000053477 4 1 -0.000043011 -0.000001235 0.000005658 5 1 -0.000143667 0.000090600 -0.000249371 6 1 0.000019020 0.000019953 -0.000002360 7 1 0.000014517 -0.000002990 0.000030699 8 1 0.000125442 -0.000098383 0.000282304 9 6 -0.000029657 0.000025424 -0.000063690 10 6 0.000180979 0.000410383 -0.000105290 11 6 0.000209313 -0.000513098 -0.000038643 12 1 -0.000012980 0.000023921 -0.000004973 13 1 0.000173258 0.000124328 0.000213453 14 1 0.000040880 -0.000014243 -0.000003071 15 1 -0.000159188 -0.000146723 -0.000241342 16 1 -0.000016127 -0.000008706 -0.000028744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513098 RMS 0.000173969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.62712 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380280 1.464422 1.058879 2 6 0 -0.720711 0.360398 1.336664 3 6 0 -0.813084 -0.924454 0.553344 4 1 0 -1.262990 2.356502 1.644207 5 1 0 -0.038935 0.341678 2.170678 6 1 0 -1.028977 -1.745425 1.231176 7 1 0 -1.624736 -0.869290 -0.164065 8 1 0 -2.062682 1.524289 0.230682 9 6 0 0.516191 -1.232173 -0.192886 10 6 0 0.730645 -0.288238 -1.348725 11 6 0 1.668902 0.632126 -1.409295 12 1 0 0.478557 -2.252823 -0.562910 13 1 0 0.031969 -0.392282 -2.162221 14 1 0 1.764745 1.288245 -2.253389 15 1 0 2.378747 0.771609 -0.614417 16 1 0 1.344500 -1.166341 0.504300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 C 2.506792 1.507636 0.000000 4 H 1.073393 2.091191 3.486699 0.000000 5 H 2.072645 1.077381 2.195032 2.415574 0.000000 6 H 3.233608 2.130880 1.086306 4.129305 2.493762 7 H 2.646047 2.140463 1.084665 3.715702 3.071194 8 H 1.074788 2.092540 2.768022 1.824867 3.042649 9 C 3.526350 2.530955 1.555160 4.406698 2.893373 10 C 3.650258 3.120653 2.530955 4.463953 3.657218 11 C 4.010251 3.650257 3.526350 4.570924 3.977094 12 H 4.461321 3.446092 2.163082 5.399096 3.804174 13 H 3.977095 3.657219 2.893374 4.870485 4.395195 14 H 4.570924 4.463953 4.406698 5.049714 4.870485 15 H 4.172553 3.685438 3.798431 4.568974 3.713056 16 H 3.827910 2.699789 2.171654 4.528666 2.639096 6 7 8 9 10 6 H 0.000000 7 H 1.751925 0.000000 8 H 3.572194 2.465125 0.000000 9 C 2.163082 2.171654 3.798432 0.000000 10 C 3.446092 2.699789 3.685439 1.507636 0.000000 11 C 4.461321 3.827910 4.172553 2.506792 1.315699 12 H 2.397677 2.548937 4.621067 1.086306 2.130880 13 H 3.804174 2.639097 3.713057 2.195032 1.077381 14 H 5.399096 4.528666 4.568974 3.486699 2.091191 15 H 4.621067 4.350086 4.583341 2.768022 2.092540 16 H 2.548937 3.057992 4.350086 1.084665 2.140463 11 12 13 14 15 11 C 0.000000 12 H 3.233608 0.000000 13 H 2.072645 2.493762 0.000000 14 H 1.073393 4.129306 2.415574 0.000000 15 H 1.074788 3.572194 3.042649 1.824867 0.000000 16 H 2.646047 1.751925 3.071194 3.715702 2.465125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3065148 2.4041218 1.8751860 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0073412357 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) = -231.691256835 A.U. after 10 cycles Convg = 0.2371D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.94D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 6.85D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-10 3.77D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-15 1.44D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297698 -0.000398674 0.000166738 2 6 -0.000068586 0.000450727 -0.000037362 3 6 0.000035549 0.000027553 0.000054136 4 1 -0.000041956 -0.000001925 0.000001508 5 1 -0.000161495 0.000087875 -0.000256022 6 1 0.000019557 0.000022540 -0.000005266 7 1 0.000017616 -0.000002997 0.000033515 8 1 0.000146656 -0.000096240 0.000285838 9 6 -0.000029395 0.000017149 -0.000061607 10 6 0.000186287 0.000404250 -0.000105538 11 6 0.000174738 -0.000494501 -0.000017453 12 1 -0.000012689 0.000027346 -0.000003072 13 1 0.000190016 0.000119281 0.000221401 14 1 0.000039864 -0.000013268 0.000001031 15 1 -0.000179224 -0.000140320 -0.000246303 16 1 -0.000019240 -0.000008796 -0.000031544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494501 RMS 0.000171456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.94146 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402130 1.459570 1.070245 2 6 0 -0.717707 0.367108 1.333267 3 6 0 -0.810421 -0.921606 0.556310 4 1 0 -1.284979 2.354625 1.651018 5 1 0 -0.015351 0.361150 2.150235 6 1 0 -1.019546 -1.740101 1.239402 7 1 0 -1.627152 -0.872170 -0.155813 8 1 0 -2.106048 1.506561 0.259344 9 6 0 0.514243 -1.229828 -0.196721 10 6 0 0.729664 -0.280255 -1.347784 11 6 0 1.688185 0.618333 -1.417545 12 1 0 0.470506 -2.248122 -0.572812 13 1 0 0.015258 -0.361824 -2.150123 14 1 0 1.785145 1.278579 -2.258270 15 1 0 2.414620 0.734912 -0.633983 16 1 0 1.345709 -1.172233 0.497514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 C 2.506841 1.507661 0.000000 4 H 1.073380 2.091169 3.486729 0.000000 5 H 2.072695 1.077393 2.195039 2.415599 0.000000 6 H 3.226900 2.130785 1.086407 4.123914 2.500656 7 H 2.644025 2.140154 1.084718 3.714018 3.071944 8 H 1.074834 2.092643 2.768182 1.824862 3.042770 9 C 3.537026 2.531554 1.554603 4.415839 2.884420 10 C 3.663114 3.114803 2.531554 4.471486 3.633536 11 C 4.055468 3.663113 3.537025 4.611994 3.961973 12 H 4.466921 3.447378 2.162252 5.404852 3.802544 13 H 3.961973 3.633536 2.884420 4.849575 4.360815 14 H 4.611994 4.471486 4.415839 5.085869 4.849575 15 H 4.242299 3.717100 3.815985 4.640230 3.714341 16 H 3.847730 2.706610 2.171443 4.548606 2.633483 6 7 8 9 10 6 H 0.000000 7 H 1.751889 0.000000 8 H 3.561153 2.461718 0.000000 9 C 2.162252 2.171443 3.815985 0.000000 10 C 3.447378 2.706610 3.717100 1.507661 0.000000 11 C 4.466921 3.847730 4.242300 2.506841 1.315709 12 H 2.400512 2.543089 4.629121 1.086407 2.130785 13 H 3.802544 2.633483 3.714341 2.195039 1.077393 14 H 5.404852 4.548605 4.640230 3.486729 2.091169 15 H 4.629120 4.375760 4.672249 2.768182 2.092643 16 H 2.543089 3.058557 4.375761 1.084718 2.140154 11 12 13 14 15 11 C 0.000000 12 H 3.226900 0.000000 13 H 2.072695 2.500656 0.000000 14 H 1.073380 4.123914 2.415599 0.000000 15 H 1.074834 3.561153 3.042770 1.824862 0.000000 16 H 2.644025 1.751889 3.071944 3.714018 2.461718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3471508 2.3768136 1.8647318 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8396743943 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) = -231.691334282 A.U. after 10 cycles Convg = 0.2418D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-01 1.23D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 9.70D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-10 3.74D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-15 1.49D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261454 -0.000395686 0.000146556 2 6 -0.000077153 0.000444294 -0.000034226 3 6 0.000032491 0.000021491 0.000052741 4 1 -0.000040768 -0.000002714 -0.000001512 5 1 -0.000177576 0.000083802 -0.000258544 6 1 0.000019432 0.000024474 -0.000007885 7 1 0.000020080 -0.000002706 0.000035096 8 1 0.000165690 -0.000092589 0.000285652 9 6 -0.000027981 0.000011271 -0.000058217 10 6 0.000192714 0.000395137 -0.000106076 11 6 0.000141480 -0.000475804 -0.000000896 12 1 -0.000011945 0.000029911 -0.000001205 13 1 0.000204553 0.000112149 0.000225795 14 1 0.000038645 -0.000012710 0.000004090 15 1 -0.000196600 -0.000131931 -0.000248128 16 1 -0.000021607 -0.000008389 -0.000033242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475804 RMS 0.000168647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.25581 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423669 1.454441 1.081625 2 6 0 -0.714839 0.374040 1.329482 3 6 0 -0.807720 -0.918772 0.559312 4 1 0 -1.306786 2.352653 1.657533 5 1 0 0.007622 0.381461 2.128719 6 1 0 -1.009809 -1.734590 1.247855 7 1 0 -1.629574 -0.875406 -0.147367 8 1 0 -2.148587 1.487916 0.288702 9 6 0 0.512253 -1.227496 -0.200586 10 6 0 0.728889 -0.271980 -1.346540 11 6 0 1.707095 0.604364 -1.425733 12 1 0 0.462200 -2.243243 -0.583001 13 1 0 -0.000595 -0.330420 -2.137250 14 1 0 1.805358 1.268968 -2.262849 15 1 0 2.449425 0.697375 -0.653950 16 1 0 1.346820 -1.178512 0.490658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315728 0.000000 3 C 2.506859 1.507698 0.000000 4 H 1.073367 2.091155 3.486744 0.000000 5 H 2.072748 1.077397 2.195092 2.415633 0.000000 6 H 3.220067 2.130726 1.086503 4.118445 2.507740 7 H 2.642159 2.139845 1.084767 3.712441 3.072571 8 H 1.074873 2.092743 2.768267 1.824855 3.042883 9 C 3.547484 2.532149 1.554055 4.424814 2.875597 10 C 3.675598 3.108502 2.532149 4.478518 3.608966 11 C 4.100141 3.675598 3.547484 4.652582 3.946140 12 H 4.472175 3.448650 2.161435 5.410321 3.801203 13 H 3.946140 3.608966 2.875597 4.827566 4.324966 14 H 4.652582 4.478518 4.424814 5.121446 4.827566 15 H 4.311175 3.748481 3.833136 4.710841 3.715569 16 H 3.867467 2.713758 2.171226 4.568627 2.628729 6 7 8 9 10 6 H 0.000000 7 H 1.751842 0.000000 8 H 3.549835 2.458621 0.000000 9 C 2.161435 2.171226 3.833136 0.000000 10 C 3.448650 2.713758 3.748482 1.507698 0.000000 11 C 4.472175 3.867466 4.311175 2.506859 1.315728 12 H 2.403658 2.536981 4.636552 1.086503 2.130726 13 H 3.801203 2.628729 3.715569 2.195092 1.077397 14 H 5.410321 4.568627 4.710841 3.486744 2.091155 15 H 4.636552 4.400965 4.759754 2.768267 2.092743 16 H 2.536981 3.059064 4.400965 1.084767 2.139845 11 12 13 14 15 11 C 0.000000 12 H 3.220067 0.000000 13 H 2.072748 2.507740 0.000000 14 H 1.073367 4.118445 2.415633 0.000000 15 H 1.074873 3.549835 3.042883 1.824855 0.000000 16 H 2.642159 1.751842 3.072571 3.712441 2.458621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3898557 2.3503764 1.8543951 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6801638270 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) = -231.691405989 A.U. after 10 cycles Convg = 0.2495D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+01 2.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-05 9.47D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.91D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-15 1.52D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224040 -0.000390941 0.000128011 2 6 -0.000087087 0.000435729 -0.000029739 3 6 0.000028893 0.000016586 0.000049742 4 1 -0.000039270 -0.000003486 -0.000003746 5 1 -0.000192354 0.000078613 -0.000257810 6 1 0.000018744 0.000025796 -0.000010253 7 1 0.000022019 -0.000002200 0.000035671 8 1 0.000183269 -0.000087719 0.000282458 9 6 -0.000025671 0.000006816 -0.000053654 10 6 0.000199839 0.000383293 -0.000107152 11 6 0.000107483 -0.000455721 0.000013500 12 1 -0.000010831 0.000031689 0.000000645 13 1 0.000217399 0.000103304 0.000227406 14 1 0.000037096 -0.000012305 0.000006385 15 1 -0.000212121 -0.000121854 -0.000247431 16 1 -0.000023369 -0.000007602 -0.000034033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455721 RMS 0.000165390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.57016 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444912 1.449050 1.093111 2 6 0 -0.712181 0.381167 1.325359 3 6 0 -0.805008 -0.915912 0.562290 4 1 0 -1.328473 2.350546 1.663933 5 1 0 0.029807 0.402483 2.106239 6 1 0 -0.999884 -1.728889 1.256393 7 1 0 -1.631955 -0.878880 -0.138854 8 1 0 -2.190214 1.468467 0.318791 9 6 0 0.510260 -1.225130 -0.204438 10 6 0 0.728382 -0.263476 -1.345030 11 6 0 1.725646 0.590202 -1.433951 12 1 0 0.453758 -2.238169 -0.593340 13 1 0 -0.015460 -0.298268 -2.123658 14 1 0 1.825424 1.259302 -2.267282 15 1 0 2.483108 0.659112 -0.674394 16 1 0 1.347827 -1.185020 0.483813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315754 0.000000 3 C 2.506849 1.507748 0.000000 4 H 1.073356 2.091149 3.486744 0.000000 5 H 2.072806 1.077392 2.195190 2.415680 0.000000 6 H 3.213099 2.130696 1.086594 4.112889 2.515006 7 H 2.640450 2.139538 1.084812 3.710975 3.073075 8 H 1.074907 2.092841 2.768276 1.824848 3.042990 9 C 3.557747 2.532751 1.553518 4.433645 2.866912 10 C 3.687883 3.101896 2.532751 4.485268 3.583680 11 C 4.144406 3.687883 3.557747 4.692903 3.929892 12 H 4.477125 3.449890 2.160633 5.415528 3.800067 13 H 3.929892 3.583680 2.866912 4.804796 4.287788 14 H 4.692903 4.485268 4.433645 5.156775 4.804796 15 H 4.379202 3.779700 3.849908 4.780886 3.717050 16 H 3.887025 2.721171 2.171008 4.588627 2.624807 6 7 8 9 10 6 H 0.000000 7 H 1.751783 0.000000 8 H 3.538230 2.455836 0.000000 9 C 2.160633 2.171008 3.849908 0.000000 10 C 3.449890 2.721171 3.779700 1.507748 0.000000 11 C 4.477125 3.887025 4.379202 2.506849 1.315754 12 H 2.407064 2.530696 4.643460 1.086594 2.130696 13 H 3.800067 2.624807 3.717050 2.195190 1.077392 14 H 5.415528 4.588627 4.780886 3.486744 2.091149 15 H 4.643460 4.425603 4.845762 2.768276 2.092841 16 H 2.530696 3.059500 4.425603 1.084812 2.139538 11 12 13 14 15 11 C 0.000000 12 H 3.213099 0.000000 13 H 2.072806 2.515006 0.000000 14 H 1.073356 4.112889 2.415680 0.000000 15 H 1.074907 3.538230 3.042990 1.824848 0.000000 16 H 2.640450 1.751783 3.073075 3.710975 2.455836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4349040 2.3246346 1.8440929 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5271389435 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) = -231.691471364 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-07 7.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183686 -0.000384243 0.000109184 2 6 -0.000098094 0.000424844 -0.000023600 3 6 0.000024661 0.000012200 0.000045332 4 1 -0.000037298 -0.000004171 -0.000005424 5 1 -0.000206036 0.000072400 -0.000254254 6 1 0.000017542 0.000026524 -0.000012420 7 1 0.000023512 -0.000001521 0.000035376 8 1 0.000199810 -0.000081753 0.000276579 9 6 -0.000022552 0.000003118 -0.000047892 10 6 0.000207314 0.000368527 -0.000109004 11 6 0.000071180 -0.000432998 0.000027409 12 1 -0.000009385 0.000032728 0.000002517 13 1 0.000228795 0.000092912 0.000226625 14 1 0.000035089 -0.000011875 0.000008105 15 1 -0.000226236 -0.000110194 -0.000244498 16 1 -0.000024616 -0.000006497 -0.000034036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432998 RMS 0.000161586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.88451 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465872 1.443412 1.104782 2 6 0 -0.709799 0.388461 1.320951 3 6 0 -0.802307 -0.912989 0.565194 4 1 0 -1.350095 2.348267 1.670381 5 1 0 0.051053 0.424101 2.082910 6 1 0 -0.989876 -1.722996 1.264892 7 1 0 -1.634256 -0.882487 -0.130387 8 1 0 -2.230858 1.448317 0.349629 9 6 0 0.508298 -1.222685 -0.208238 10 6 0 0.728200 -0.254802 -1.343291 11 6 0 1.743852 0.575830 -1.442278 12 1 0 0.445289 -2.232885 -0.603708 13 1 0 -0.029226 -0.265550 -2.109410 14 1 0 1.845380 1.249482 -2.271707 15 1 0 2.515626 0.620232 -0.695365 16 1 0 1.348725 -1.191613 0.477051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 C 2.506811 1.507813 0.000000 4 H 1.073344 2.091152 3.486732 0.000000 5 H 2.072870 1.077380 2.195335 2.415742 0.000000 6 H 3.205986 2.130689 1.086680 4.107232 2.522442 7 H 2.638902 2.139232 1.084852 3.709620 3.073455 8 H 1.074935 2.092936 2.768211 1.824839 3.043091 9 C 3.567834 2.533372 1.552995 4.442356 2.858380 10 C 3.700128 3.095127 2.533372 4.491936 3.557849 11 C 4.188382 3.700127 3.567834 4.733147 3.913507 12 H 4.481812 3.451087 2.159850 5.420502 3.799068 13 H 3.913508 3.557849 2.858380 4.781585 4.249425 14 H 4.733147 4.491936 4.442356 5.192152 4.781585 15 H 4.446401 3.810855 3.866322 4.850428 3.719059 16 H 3.906323 2.728795 2.170792 4.608515 2.621692 6 7 8 9 10 6 H 0.000000 7 H 1.751709 0.000000 8 H 3.526326 2.453365 0.000000 9 C 2.159850 2.170792 3.866322 0.000000 10 C 3.451087 2.728795 3.810855 1.507813 0.000000 11 C 4.481812 3.906323 4.446401 2.506811 1.315787 12 H 2.410675 2.524305 4.649932 1.086680 2.130689 13 H 3.799068 2.621692 3.719059 2.195335 1.077380 14 H 5.420502 4.608515 4.850428 3.486732 2.091152 15 H 4.649932 4.449594 4.930198 2.768211 2.092936 16 H 2.524305 3.059855 4.449594 1.084852 2.139232 11 12 13 14 15 11 C 0.000000 12 H 3.205986 0.000000 13 H 2.072870 2.522442 0.000000 14 H 1.073344 4.107232 2.415742 0.000000 15 H 1.074935 3.526326 3.043091 1.824839 0.000000 16 H 2.638902 1.751709 3.073455 3.709620 2.453365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4825575 2.2994353 1.8337527 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3790701800 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) = -231.691529490 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D+01 2.11D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-05 9.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 7.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.92D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138974 -0.000375251 0.000088648 2 6 -0.000109953 0.000411291 -0.000015507 3 6 0.000019690 0.000007881 0.000039588 4 1 -0.000034687 -0.000004706 -0.000006680 5 1 -0.000218551 0.000065199 -0.000247954 6 1 0.000015834 0.000026624 -0.000014392 7 1 0.000024570 -0.000000700 0.000034253 8 1 0.000215403 -0.000074734 0.000268020 9 6 -0.000018645 -0.000000287 -0.000040857 10 6 0.000214823 0.000350484 -0.000111816 11 6 0.000031354 -0.000406495 0.000042013 12 1 -0.000007626 0.000032999 0.000004427 13 1 0.000238685 0.000081053 0.000223510 14 1 0.000032487 -0.000011274 0.000009351 15 1 -0.000239041 -0.000096969 -0.000239322 16 1 -0.000025370 -0.000005113 -0.000033281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411291 RMS 0.000157192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 13.19885 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486568 1.437543 1.116719 2 6 0 -0.707763 0.395897 1.316318 3 6 0 -0.799642 -0.909962 0.567967 4 1 0 -1.371711 2.345774 1.677048 5 1 0 0.071203 0.446194 2.058872 6 1 0 -0.979900 -1.716910 1.273224 7 1 0 -1.636440 -0.886115 -0.122092 8 1 0 -2.270453 1.427574 0.381219 9 6 0 0.506405 -1.220114 -0.211947 10 6 0 0.728397 -0.246017 -1.341369 11 6 0 1.761730 0.561232 -1.450793 12 1 0 0.436909 -2.227381 -0.613977 13 1 0 -0.041779 -0.232461 -2.094595 14 1 0 1.865265 1.239398 -2.276272 15 1 0 2.546943 0.580845 -0.716905 16 1 0 1.349510 -1.198138 0.470454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 C 2.506745 1.507892 0.000000 4 H 1.073334 2.091165 3.486709 0.000000 5 H 2.072939 1.077360 2.195524 2.415822 0.000000 6 H 3.198715 2.130697 1.086759 4.101461 2.530035 7 H 2.637517 2.138929 1.084887 3.708381 3.073710 8 H 1.074958 2.093028 2.768074 1.824830 3.043186 9 C 3.577769 2.534027 1.552488 4.450975 2.850018 10 C 3.712498 3.088351 2.534027 4.498741 3.531671 11 C 4.232196 3.712498 3.577769 4.773514 3.897290 12 H 4.486283 3.452232 2.159084 5.425279 3.798140 13 H 3.897290 3.531671 2.850018 4.758289 4.210063 14 H 4.773514 4.498741 4.450975 5.227889 4.758289 15 H 4.512795 3.842046 3.882401 4.919536 3.721876 16 H 3.925279 2.736569 2.170579 4.628200 2.619346 6 7 8 9 10 6 H 0.000000 7 H 1.751620 0.000000 8 H 3.514111 2.451214 0.000000 9 C 2.159084 2.170579 3.882401 0.000000 10 C 3.452232 2.736569 3.842046 1.507892 0.000000 11 C 4.486283 3.925279 4.512795 2.506745 1.315827 12 H 2.414427 2.517880 4.656063 1.086759 2.130697 13 H 3.798140 2.619346 3.721876 2.195524 1.077360 14 H 5.425279 4.628200 4.919536 3.486709 2.091165 15 H 4.656063 4.472859 5.012997 2.768074 2.093028 16 H 2.517880 3.060125 4.472859 1.084887 2.138929 11 12 13 14 15 11 C 0.000000 12 H 3.198715 0.000000 13 H 2.072939 2.530035 0.000000 14 H 1.073334 4.101461 2.415822 0.000000 15 H 1.074958 3.514111 3.043186 1.824830 0.000000 16 H 2.637517 1.751620 3.073710 3.708381 2.451214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5330984 2.2746231 1.8233012 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2343405058 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) = -231.691579188 A.U. after 10 cycles Convg = 0.2507D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-05 9.31D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 7.22D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-10 3.86D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-15 1.54D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088767 -0.000363590 0.000065257 2 6 -0.000122414 0.000394708 -0.000005289 3 6 0.000013927 0.000003286 0.000032596 4 1 -0.000031249 -0.000005011 -0.000007585 5 1 -0.000229503 0.000057058 -0.000238719 6 1 0.000013622 0.000025993 -0.000016095 7 1 0.000025118 0.000000216 0.000032269 8 1 0.000229784 -0.000066693 0.000256526 9 6 -0.000013991 -0.000003754 -0.000032518 10 6 0.000222022 0.000328847 -0.000115646 11 6 -0.000012939 -0.000375205 0.000058225 12 1 -0.000005585 0.000032387 0.000006337 13 1 0.000246694 0.000067813 0.000217848 14 1 0.000029134 -0.000010358 0.000010154 15 1 -0.000250281 -0.000082196 -0.000231641 16 1 -0.000025570 -0.000003501 -0.000031720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394708 RMS 0.000152238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 13.51320 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 0.31440 3 -0.00466 0.62868 4 -0.00966 0.94296 5 -0.01553 1.25722 6 -0.02168 1.57146 7 -0.02769 1.88568 8 -0.03326 2.19984 9 -0.03823 2.51390 10 -0.04256 2.82785 11 -0.04630 3.14179 12 -0.04955 3.45586 13 -0.05240 3.77006 14 -0.05491 4.08434 15 -0.05713 4.39866 16 -0.05908 4.71299 17 -0.06080 5.02732 18 -0.06231 5.34166 19 -0.06364 5.65600 20 -0.06481 5.97034 21 -0.06584 6.28468 22 -0.06675 6.59903 23 -0.06754 6.91338 24 -0.06823 7.22775 25 -0.06884 7.54212 26 -0.06936 7.85649 27 -0.06981 8.17085 28 -0.07019 8.48518 29 -0.07050 8.79948 30 -0.07077 9.11373 31 -0.07099 9.42789 32 -0.07117 9.74198 33 -0.07132 10.05601 34 -0.07145 10.37008 35 -0.07156 10.68424 36 -0.07167 10.99848 37 -0.07176 11.31278 38 -0.07185 11.62712 39 -0.07194 11.94146 40 -0.07201 12.25581 41 -0.07208 12.57016 42 -0.07215 12.88451 43 -0.07221 13.19885 44 -0.07226 13.51320 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486568 1.437543 1.116719 2 6 0 -0.707763 0.395897 1.316318 3 6 0 -0.799642 -0.909962 0.567967 4 1 0 -1.371711 2.345774 1.677048 5 1 0 0.071203 0.446194 2.058872 6 1 0 -0.979900 -1.716910 1.273224 7 1 0 -1.636440 -0.886115 -0.122092 8 1 0 -2.270453 1.427574 0.381219 9 6 0 0.506405 -1.220114 -0.211947 10 6 0 0.728397 -0.246017 -1.341369 11 6 0 1.761730 0.561232 -1.450793 12 1 0 0.436909 -2.227381 -0.613977 13 1 0 -0.041779 -0.232461 -2.094595 14 1 0 1.865265 1.239398 -2.276272 15 1 0 2.546943 0.580845 -0.716905 16 1 0 1.349510 -1.198138 0.470454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 C 2.506745 1.507892 0.000000 4 H 1.073334 2.091165 3.486709 0.000000 5 H 2.072939 1.077360 2.195524 2.415822 0.000000 6 H 3.198715 2.130697 1.086759 4.101461 2.530035 7 H 2.637517 2.138929 1.084887 3.708381 3.073710 8 H 1.074958 2.093028 2.768074 1.824830 3.043186 9 C 3.577769 2.534027 1.552488 4.450975 2.850018 10 C 3.712498 3.088351 2.534027 4.498741 3.531671 11 C 4.232196 3.712498 3.577769 4.773514 3.897290 12 H 4.486283 3.452232 2.159084 5.425279 3.798140 13 H 3.897290 3.531671 2.850018 4.758289 4.210063 14 H 4.773514 4.498741 4.450975 5.227889 4.758289 15 H 4.512795 3.842046 3.882401 4.919536 3.721876 16 H 3.925279 2.736569 2.170579 4.628200 2.619346 6 7 8 9 10 6 H 0.000000 7 H 1.751620 0.000000 8 H 3.514111 2.451214 0.000000 9 C 2.159084 2.170579 3.882401 0.000000 10 C 3.452232 2.736569 3.842046 1.507892 0.000000 11 C 4.486283 3.925279 4.512795 2.506745 1.315827 12 H 2.414427 2.517880 4.656063 1.086759 2.130697 13 H 3.798140 2.619346 3.721876 2.195524 1.077360 14 H 5.425279 4.628200 4.919536 3.486709 2.091165 15 H 4.656063 4.472859 5.012997 2.768074 2.093028 16 H 2.517880 3.060125 4.472859 1.084887 2.138929 11 12 13 14 15 11 C 0.000000 12 H 3.198715 0.000000 13 H 2.072939 2.530035 0.000000 14 H 1.073334 4.101461 2.415822 0.000000 15 H 1.074958 3.514111 3.043186 1.824830 0.000000 16 H 2.637517 1.751620 3.073710 3.708381 2.451214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5330984 2.2746231 1.8233012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59510 -0.55594 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18226 2.27655 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185865 0.548314 -0.078619 0.396278 -0.040425 0.000914 2 C 0.548314 5.267892 0.268840 -0.051179 0.398271 -0.048456 3 C -0.078619 0.268840 5.459645 0.002621 -0.041344 0.387636 4 H 0.396278 -0.051179 0.002621 0.467698 -0.002170 -0.000063 5 H -0.040425 0.398271 -0.041344 -0.002170 0.462421 -0.000441 6 H 0.000914 -0.048456 0.387636 -0.000063 -0.000441 0.504487 7 H 0.001887 -0.049951 0.391173 0.000054 0.002264 -0.023299 8 H 0.399826 -0.054759 -0.002003 -0.021811 0.002328 0.000067 9 C 0.000743 -0.091706 0.246649 -0.000071 -0.000211 -0.044729 10 C 0.000818 0.001076 -0.091706 0.000007 0.000144 0.003914 11 C -0.000012 0.000818 0.000743 0.000009 0.000026 -0.000048 12 H -0.000048 0.003914 -0.044729 0.000001 -0.000032 -0.001539 13 H 0.000026 0.000144 -0.000211 0.000000 0.000013 -0.000032 14 H 0.000009 0.000007 -0.000071 0.000000 0.000000 0.000001 15 H 0.000002 0.000060 -0.000006 0.000000 0.000032 0.000000 16 H 0.000117 -0.001501 -0.041275 0.000000 0.001932 -0.000990 7 8 9 10 11 12 1 C 0.001887 0.399826 0.000743 0.000818 -0.000012 -0.000048 2 C -0.049951 -0.054759 -0.091706 0.001076 0.000818 0.003914 3 C 0.391173 -0.002003 0.246649 -0.091706 0.000743 -0.044729 4 H 0.000054 -0.021811 -0.000071 0.000007 0.000009 0.000001 5 H 0.002264 0.002328 -0.000211 0.000144 0.000026 -0.000032 6 H -0.023299 0.000067 -0.044729 0.003914 -0.000048 -0.001539 7 H 0.500307 0.002350 -0.041275 -0.001501 0.000117 -0.000990 8 H 0.002350 0.471518 -0.000006 0.000060 0.000002 0.000000 9 C -0.041275 -0.000006 5.459645 0.268840 -0.078619 0.387636 10 C -0.001501 0.000060 0.268840 5.267892 0.548314 -0.048456 11 C 0.000117 0.000002 -0.078619 0.548314 5.185865 0.000914 12 H -0.000990 0.000000 0.387636 -0.048456 0.000914 0.504487 13 H 0.001932 0.000032 -0.041344 0.398271 -0.040425 -0.000441 14 H 0.000000 0.000000 0.002621 -0.051179 0.396278 -0.000063 15 H 0.000006 0.000000 -0.002003 -0.054759 0.399826 0.000067 16 H 0.002894 0.000006 0.391173 -0.049951 0.001887 -0.023299 13 14 15 16 1 C 0.000026 0.000009 0.000002 0.000117 2 C 0.000144 0.000007 0.000060 -0.001501 3 C -0.000211 -0.000071 -0.000006 -0.041275 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000013 0.000000 0.000032 0.001932 6 H -0.000032 0.000001 0.000000 -0.000990 7 H 0.001932 0.000000 0.000006 0.002894 8 H 0.000032 0.000000 0.000000 0.000006 9 C -0.041344 0.002621 -0.002003 0.391173 10 C 0.398271 -0.051179 -0.054759 -0.049951 11 C -0.040425 0.396278 0.399826 0.001887 12 H -0.000441 -0.000063 0.000067 -0.023299 13 H 0.462421 -0.002170 0.002328 0.002264 14 H -0.002170 0.467698 -0.021811 0.000054 15 H 0.002328 -0.021811 0.471518 0.002350 16 H 0.002264 0.000054 0.002350 0.500307 Mulliken atomic charges: 1 1 C -0.415695 2 C -0.191785 3 C -0.457341 4 H 0.208625 5 H 0.217193 6 H 0.222578 7 H 0.214033 8 H 0.202392 9 C -0.457341 10 C -0.191785 11 C -0.415695 12 H 0.222578 13 H 0.217193 14 H 0.208625 15 H 0.202392 16 H 0.214033 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004678 2 C 0.025408 3 C -0.020731 9 C -0.020731 10 C 0.025408 11 C -0.004678 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129378 2 C 0.010923 3 C 0.098520 4 H 0.033174 5 H 0.012443 6 H -0.041566 7 H -0.019441 8 H 0.035324 9 C 0.098520 10 C 0.010923 11 C -0.129378 12 H -0.041566 13 H 0.012443 14 H 0.033174 15 H 0.035324 16 H -0.019441 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060880 2 C 0.023366 3 C 0.037514 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.037514 10 C 0.023366 11 C -0.060880 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.7260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0489 Y= -0.3549 Z= 0.0593 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0432 YY= -38.3632 ZZ= -39.0566 XY= 0.5830 XZ= 2.7890 YZ= -0.5280 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2222 YY= 0.4578 ZZ= -0.2356 XY= 0.5830 XZ= 2.7890 YZ= -0.5280 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8157 YYY= 0.4460 ZZZ= -1.9592 XYY= -2.2910 XXY= 4.0782 XXZ= -1.5969 XZZ= 1.5846 YZZ= 3.5340 YYZ= 2.2093 XYZ= -2.7843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.3028 YYYY= -271.3550 ZZZZ= -354.7259 XXXY= 32.9066 XXXZ= 143.3961 YYYX= 24.2901 YYYZ= -18.5154 ZZZX= 141.6414 ZZZY= -32.5108 XXYY= -105.4148 XXZZ= -132.1832 YYZZ= -98.1855 XXYZ= -15.4151 YYXZ= 37.9083 ZZXY= 17.4756 N-N= 2.192343405058D+02 E-N=-9.767299351620D+02 KE= 2.312753259506D+02 Exact polarizability: 59.768 0.540 61.499 1.360 -2.794 46.441 Approx polarizability: 50.483 1.332 51.839 6.270 -3.152 38.857 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088767 -0.000363590 0.000065257 2 6 -0.000122414 0.000394708 -0.000005289 3 6 0.000013927 0.000003286 0.000032596 4 1 -0.000031249 -0.000005011 -0.000007585 5 1 -0.000229503 0.000057058 -0.000238719 6 1 0.000013622 0.000025993 -0.000016095 7 1 0.000025118 0.000000216 0.000032269 8 1 0.000229784 -0.000066693 0.000256526 9 6 -0.000013991 -0.000003754 -0.000032518 10 6 0.000222022 0.000328847 -0.000115646 11 6 -0.000012939 -0.000375205 0.000058225 12 1 -0.000005585 0.000032387 0.000006337 13 1 0.000246694 0.000067813 0.000217848 14 1 0.000029134 -0.000010358 0.000010154 15 1 -0.000250281 -0.000082196 -0.000231641 16 1 -0.000025570 -0.000003501 -0.000031720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394708 RMS 0.000152238 This type of calculation cannot be archived. ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 10 minutes 0.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 14:27:28 2012.