Entering Link 1 = C:\G09W\l1.exe PID= 1780. 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\ny210\Desktop\Module 3\chair boat\New folder\chair_irc_red o.chk -------------------------------------------- # irc=(forward,calcall) rhf/3-21g guess=read -------------------------------------------- 1/10=4,18=10,22=1,38=1,44=3,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; -------------- chair_irc_redo -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97624 1.2065 0.25685 C -1.41255 0.00043 -0.27728 H -1.30023 2.12612 -0.19819 H -0.82146 1.27829 1.31744 C -0.97692 -1.20603 0.25655 H -1.8034 0.0007 -1.27965 H -1.30133 -2.12532 -0.19887 H -0.8225 -1.27837 1.31716 C 0.97692 1.206 -0.25685 C 1.41252 -0.00032 0.2773 H 1.30144 2.12541 0.19821 H 0.82228 1.27791 -1.31746 C 0.97629 -1.20653 -0.25659 H 1.80313 -0.0003 1.27977 H 1.30003 -2.12602 0.19891 H 0.82194 -1.27872 -1.31721 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 = 10 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 -0.976244 1.206504 0.256854 2 6 0 -1.412550 0.000431 -0.277276 3 1 0 -1.300234 2.126119 -0.198188 4 1 0 -0.821461 1.278294 1.317436 5 6 0 -0.976918 -1.206029 0.256549 6 1 0 -1.803396 0.000697 -1.279650 7 1 0 -1.301327 -2.125321 -0.198871 8 1 0 -0.822498 -1.278365 1.317165 9 6 0 0.976920 1.205996 -0.256855 10 6 0 1.412517 -0.000316 0.277297 11 1 0 1.301442 2.125414 0.198207 12 1 0 0.822276 1.277912 -1.317456 13 6 0 0.976291 -1.206535 -0.256588 14 1 0 1.803126 -0.000303 1.279766 15 1 0 1.300026 -2.126024 0.198910 16 1 0 0.821942 -1.278720 -1.317211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389342 0.000000 3 H 1.075976 2.130122 0.000000 4 H 1.074219 2.127305 1.801429 0.000000 5 C 2.412533 1.389349 3.378539 2.705829 0.000000 6 H 2.121084 1.075879 2.437242 3.056355 2.121123 7 H 3.378524 2.130103 4.251440 3.756868 1.075986 8 H 2.706006 2.127374 3.756998 2.556659 1.074236 9 C 2.019591 2.676447 2.456725 2.391191 3.146257 10 C 2.676381 2.878985 3.479487 2.776219 2.676485 11 H 2.456764 3.479568 2.631701 2.544996 4.036439 12 H 2.391282 2.776397 2.545047 3.105565 3.447399 13 C 3.146232 2.676519 4.036404 3.447295 2.019489 14 H 3.198066 3.572807 4.041888 2.919706 3.198342 15 H 4.036150 3.479458 4.999976 4.164276 2.456458 16 H 3.447825 2.776805 4.165186 4.022495 2.391214 6 7 8 9 10 6 H 0.000000 7 H 2.437234 0.000000 8 H 3.056404 1.801382 0.000000 9 C 3.198283 4.036266 3.447824 0.000000 10 C 3.572980 3.479559 2.776693 1.389335 0.000000 11 H 4.042092 5.000083 4.165201 1.075977 2.130099 12 H 2.920079 4.164483 4.022569 1.074227 2.127320 13 C 3.198551 2.456633 2.391129 2.412531 1.389348 14 H 4.422399 4.042239 2.920401 2.121079 1.075881 15 H 4.042315 2.631591 2.544431 3.378531 2.130125 16 H 2.920740 2.544738 3.105498 2.705954 2.127334 11 12 13 14 15 11 H 0.000000 12 H 1.801415 0.000000 13 C 3.378527 2.705853 0.000000 14 H 2.437238 3.056381 2.121093 0.000000 15 H 4.251439 3.756913 1.075985 2.437222 0.000000 16 H 3.756933 2.556632 1.074224 3.056365 1.801419 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): 4.5904573 4.0356483 2.4721339 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 231.7769206598 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\ny210\Desktop\Module 3\chair boat\New folder\chair_irc_redo.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619321866 A.U. after 1 cycles Convg = 0.2974D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 9.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 2.30D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10061 -1.03222 -0.95535 -0.87202 Alpha occ. eigenvalues -- -0.76467 -0.74767 -0.65468 -0.63081 -0.60689 Alpha occ. eigenvalues -- -0.57222 -0.52889 -0.50787 -0.50751 -0.50297 Alpha occ. eigenvalues -- -0.47907 -0.33731 -0.28101 Alpha virt. eigenvalues -- 0.14395 0.20701 0.28005 0.28797 0.30965 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34119 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41871 0.53009 0.53983 Alpha virt. eigenvalues -- 0.57300 0.57355 0.87993 0.88839 0.89381 Alpha virt. eigenvalues -- 0.93601 0.97949 0.98262 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12105 1.14723 1.20025 Alpha virt. eigenvalues -- 1.26131 1.28944 1.29562 1.31543 1.33173 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40640 1.41960 1.43380 Alpha virt. eigenvalues -- 1.45961 1.48838 1.61257 1.62725 1.67695 Alpha virt. eigenvalues -- 1.77700 1.95899 2.00084 2.28262 2.30826 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373628 0.438464 0.387647 0.397049 -0.112799 -0.042450 2 C 0.438464 5.303619 -0.044471 -0.049704 0.438429 0.407690 3 H 0.387647 -0.044471 0.471710 -0.024073 0.003386 -0.002381 4 H 0.397049 -0.049704 -0.024073 0.474433 0.000552 0.002277 5 C -0.112799 0.438429 0.003386 0.000552 5.373621 -0.042443 6 H -0.042450 0.407690 -0.002381 0.002277 -0.042443 0.468954 7 H 0.003387 -0.044475 -0.000062 -0.000042 0.387643 -0.002383 8 H 0.000550 -0.049690 -0.000042 0.001855 0.397046 0.002277 9 C 0.093229 -0.055893 -0.010564 -0.021078 -0.018446 0.000217 10 C -0.055909 -0.052717 0.001085 -0.006398 -0.055896 0.000011 11 H -0.010565 0.001085 -0.000292 -0.000568 0.000187 -0.000017 12 H -0.021071 -0.006393 -0.000567 0.000965 0.000462 0.000402 13 C -0.018449 -0.055891 0.000187 0.000462 0.093270 0.000220 14 H 0.000217 0.000011 -0.000017 0.000403 0.000220 0.000004 15 H 0.000187 0.001086 0.000000 -0.000011 -0.010577 -0.000017 16 H 0.000461 -0.006388 -0.000011 -0.000005 -0.021072 0.000401 7 8 9 10 11 12 1 C 0.003387 0.000550 0.093229 -0.055909 -0.010565 -0.021071 2 C -0.044475 -0.049690 -0.055893 -0.052717 0.001085 -0.006393 3 H -0.000062 -0.000042 -0.010564 0.001085 -0.000292 -0.000567 4 H -0.000042 0.001855 -0.021078 -0.006398 -0.000568 0.000965 5 C 0.387643 0.397046 -0.018446 -0.055896 0.000187 0.000462 6 H -0.002383 0.002277 0.000217 0.000011 -0.000017 0.000402 7 H 0.471745 -0.024083 0.000187 0.001086 0.000000 -0.000011 8 H -0.024083 0.474440 0.000461 -0.006392 -0.000011 -0.000005 9 C 0.000187 0.000461 5.373621 0.438466 0.387648 0.397043 10 C 0.001086 -0.006392 0.438466 5.303635 -0.044474 -0.049699 11 H 0.000000 -0.000011 0.387648 -0.044474 0.471716 -0.024076 12 H -0.000011 -0.000005 0.397043 -0.049699 -0.024076 0.474431 13 C -0.010568 -0.021083 -0.112802 0.438430 0.003386 0.000551 14 H -0.000017 0.000402 -0.042453 0.407690 -0.002382 0.002278 15 H -0.000292 -0.000569 0.003386 -0.044473 -0.000062 -0.000042 16 H -0.000569 0.000965 0.000549 -0.049695 -0.000042 0.001855 13 14 15 16 1 C -0.018449 0.000217 0.000187 0.000461 2 C -0.055891 0.000011 0.001086 -0.006388 3 H 0.000187 -0.000017 0.000000 -0.000011 4 H 0.000462 0.000403 -0.000011 -0.000005 5 C 0.093270 0.000220 -0.010577 -0.021072 6 H 0.000220 0.000004 -0.000017 0.000401 7 H -0.010568 -0.000017 -0.000292 -0.000569 8 H -0.021083 0.000402 -0.000569 0.000965 9 C -0.112802 -0.042453 0.003386 0.000549 10 C 0.438430 0.407690 -0.044473 -0.049695 11 H 0.003386 -0.002382 -0.000062 -0.000042 12 H 0.000551 0.002278 -0.000042 0.001855 13 C 5.373633 -0.042450 0.387643 0.397044 14 H -0.042450 0.468971 -0.002382 0.002277 15 H 0.387643 -0.002382 0.471734 -0.024076 16 H 0.397044 0.002277 -0.024076 0.474423 Mulliken atomic charges: 1 1 C -0.433577 2 C -0.224762 3 H 0.218465 4 H 0.223882 5 C -0.433582 6 H 0.207236 7 H 0.218453 8 H 0.223879 9 C -0.433572 10 C -0.224751 11 H 0.218465 12 H 0.223876 13 C -0.433585 14 H 0.207227 15 H 0.218464 16 H 0.223881 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008770 2 C -0.017526 5 C 0.008750 9 C 0.008769 10 C -0.017524 13 C 0.008760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084237 2 C -0.212746 3 H 0.018130 4 H -0.009729 5 C 0.084300 6 H 0.027454 7 H 0.018087 8 H -0.009737 9 C 0.084293 10 C -0.212770 11 H 0.018120 12 H -0.009731 13 C 0.084256 14 H 0.027453 15 H 0.018104 16 H -0.009722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092638 2 C -0.185292 3 H 0.000000 4 H 0.000000 5 C 0.092650 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092683 10 C -0.185317 11 H 0.000000 12 H 0.000000 13 C 0.092638 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.7900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3860 YY= -35.6394 ZZ= -36.8789 XY= 0.0027 XZ= 2.0270 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4179 YY= 3.3287 ZZ= 2.0892 XY= 0.0027 XZ= 2.0270 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0026 YYY= 0.0015 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0023 XXZ= -0.0016 XZZ= 0.0005 YZZ= -0.0014 YYZ= 0.0003 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5406 YYYY= -308.2528 ZZZZ= -86.4846 XXXY= 0.0188 XXXZ= 13.2130 YYYX= 0.0065 YYYZ= -0.0051 ZZZX= 2.6620 ZZZY= -0.0012 XXYY= -111.4547 XXZZ= -73.4591 YYZZ= -68.8299 XXYZ= -0.0016 YYXZ= 4.0318 ZZXY= 0.0005 N-N= 2.317769206598D+02 E-N=-1.001894254517D+03 KE= 2.312274008511D+02 Exact polarizability: 64.170 0.003 70.923 5.824 -0.002 49.757 Approx polarizability: 63.910 0.002 69.168 7.414 -0.002 45.874 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 -0.000065583 -0.000062949 0.000089026 2 6 0.000164309 0.000019309 -0.000110178 3 1 0.000023879 0.000018893 -0.000014292 4 1 -0.000057554 0.000005689 0.000031362 5 6 -0.000050766 0.000034140 0.000097291 6 1 -0.000090117 -0.000003793 0.000040682 7 1 0.000022243 -0.000013397 -0.000013541 8 1 -0.000054519 0.000010646 0.000021594 9 6 0.000073313 -0.000060097 -0.000095851 10 6 -0.000165428 0.000003418 0.000116908 11 1 -0.000031113 0.000020004 0.000017618 12 1 0.000054433 0.000000558 -0.000026357 13 6 0.000039122 0.000037063 -0.000087256 14 1 0.000097171 0.000000925 -0.000043543 15 1 -0.000010434 -0.000011919 0.000005786 16 1 0.000051044 0.000001511 -0.000029249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165428 RMS 0.000061020 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 -0.999022 1.203021 0.260075 2 6 0 -1.412550 0.007367 -0.277273 3 1 0 -1.300126 2.127233 -0.200387 4 1 0 -0.810935 1.275905 1.314616 5 6 0 -0.954144 -1.209523 0.253335 6 1 0 -1.803405 0.003573 -1.279645 7 1 0 -1.301430 -2.124207 -0.196674 8 1 0 -0.833037 -1.280752 1.319982 9 6 0 0.999693 1.202501 -0.260072 10 6 0 1.412518 0.006620 0.277296 11 1 0 1.301332 2.126530 0.200410 12 1 0 0.811751 1.275530 -1.314637 13 6 0 0.953513 -1.210017 -0.253372 14 1 0 1.803138 0.002575 1.279761 15 1 0 1.300139 -2.124911 0.196715 16 1 0 0.832475 -1.281116 -1.320023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374531 0.000000 3 H 1.075573 2.124237 0.000000 4 H 1.073660 2.122555 1.805354 0.000000 5 C 2.412971 1.404458 3.385189 2.706322 0.000000 6 H 2.111029 1.075886 2.434753 3.055162 2.131401 7 H 3.372019 2.135990 4.251442 3.753045 1.076923 8 H 2.705565 2.132208 3.760859 2.556759 1.075861 9 C 2.065288 2.692129 2.479488 2.400709 3.146256 10 C 2.692061 2.878985 3.476149 2.762401 2.660952 11 H 2.479528 3.476231 2.632151 2.535092 4.027309 12 H 2.400807 2.762585 2.535148 3.089673 3.428179 13 C 3.146232 2.660987 4.027274 3.428071 1.973805 14 H 3.214488 3.572818 4.041690 2.907914 3.182033 15 H 4.045403 3.482809 4.999980 4.155946 2.433708 16 H 3.467279 2.790636 4.173537 4.022496 2.381719 6 7 8 9 10 6 H 0.000000 7 H 2.439723 0.000000 8 H 3.057641 1.797514 0.000000 9 C 3.214703 4.045513 3.467278 0.000000 10 C 3.572987 3.482899 2.790526 1.374525 0.000000 11 H 4.041893 5.000081 4.173553 1.075573 2.124215 12 H 2.908289 4.156151 4.022577 1.073668 2.122570 13 C 3.182237 2.433871 2.381639 2.412970 1.404458 14 H 4.422410 4.042450 2.932228 2.111026 1.075888 15 H 4.042532 2.631144 2.554363 3.372031 2.136012 16 H 2.932561 2.554656 3.121467 2.705515 2.132169 11 12 13 14 15 11 H 0.000000 12 H 1.805341 0.000000 13 C 3.385180 2.706350 0.000000 14 H 2.434747 3.055187 2.131370 0.000000 15 H 4.251442 3.753093 1.076921 2.439711 0.000000 16 H 3.760796 2.556736 1.075849 3.057601 1.797552 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): 4.5903630 4.0348107 2.4718031 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 231.7757277312 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) = -231.620550444 A.U. after 10 cycles Convg = 0.7784D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.31D+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= 7.83D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.12D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.27D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 61.35 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 -0.012623547 -0.001286606 0.002282792 2 6 0.000105868 0.003574298 -0.000461034 3 1 -0.000034081 -0.000071313 -0.000026297 4 1 0.000434935 -0.000153893 -0.000466892 5 6 0.012630403 -0.002308072 -0.001444646 6 1 -0.000140421 0.000129596 0.000055743 7 1 0.000026826 0.000180420 0.000153634 8 1 -0.000453640 -0.000055829 -0.000230679 9 6 0.012630724 -0.001290323 -0.002289083 10 6 -0.000105705 0.003558613 0.000467778 11 1 0.000026816 -0.000070186 0.000029626 12 1 -0.000437996 -0.000158680 0.000471587 13 6 -0.012643480 -0.002299072 0.001454493 14 1 0.000147731 0.000134352 -0.000058688 15 1 -0.000014429 0.000181993 -0.000161459 16 1 0.000449997 -0.000065297 0.000223125 ------------------------------------------------------------------- Cartesian Forces: Max 0.012643480 RMS 0.003803385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 0.31433 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021941 1.200301 0.263546 2 6 0 -1.412384 0.013890 -0.277837 3 1 0 -1.302361 2.128146 -0.201510 4 1 0 -0.800146 1.273196 1.310652 5 6 0 -0.931356 -1.213346 0.250090 6 1 0 -1.805963 0.006214 -1.279058 7 1 0 -1.301739 -2.122864 -0.194041 8 1 0 -0.841479 -1.282561 1.321156 9 6 0 1.022610 1.199764 -0.263540 10 6 0 1.412360 0.013134 0.277860 11 1 0 1.303503 2.127451 0.201546 12 1 0 0.800911 1.272788 -1.310659 13 6 0 0.930711 -1.213832 -0.250121 14 1 0 1.805828 0.005234 1.279124 15 1 0 1.300586 -2.123559 0.194014 16 1 0 0.840849 -1.282975 -1.321191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361291 0.000000 3 H 1.075085 2.118493 0.000000 4 H 1.072817 2.117542 1.808256 0.000000 5 C 2.415383 1.419930 3.392220 2.706454 0.000000 6 H 2.102418 1.075828 2.432555 3.053442 2.142558 7 H 3.366170 2.141257 4.251017 3.748188 1.077803 8 H 2.704757 2.136234 3.763488 2.556113 1.077057 9 C 2.111401 2.708450 2.504243 2.409547 3.147204 10 C 2.708393 2.878885 3.474590 2.747653 2.645379 11 H 2.504225 3.474621 2.636850 2.526897 4.019686 12 H 2.409599 2.747766 2.526975 3.071588 3.408452 13 C 3.147180 2.645404 4.019675 3.408399 1.928082 14 H 3.233552 3.575065 4.044733 2.898244 3.167968 15 H 4.055491 3.485905 5.000876 4.147034 2.411057 16 H 3.485404 2.801340 4.181242 4.019138 2.369489 6 7 8 9 10 6 H 0.000000 7 H 2.442228 0.000000 8 H 3.058150 1.792699 0.000000 9 C 3.233677 4.055525 3.485402 0.000000 10 C 3.575143 3.485902 2.801265 1.361289 0.000000 11 H 4.044825 5.000895 4.181227 1.075086 2.118492 12 H 2.898447 4.147098 4.019167 1.072819 2.117543 13 C 3.168061 2.411082 2.369449 2.415382 1.419928 14 H 4.425983 4.044253 2.944217 2.102414 1.075829 15 H 4.044319 2.631099 2.562454 3.366170 2.141257 16 H 2.944384 2.562530 3.132447 2.704747 2.136233 11 12 13 14 15 11 H 0.000000 12 H 1.808262 0.000000 13 C 3.392219 2.706450 0.000000 14 H 2.432553 3.053445 2.142554 0.000000 15 H 4.251018 3.748184 1.077806 2.442230 0.000000 16 H 3.763480 2.556097 1.077055 3.058154 1.792703 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): 4.5881562 4.0319642 2.4699294 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 231.7556847636 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) = -231.623972853 A.U. after 10 cycles Convg = 0.8550D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-01 2.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.34D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 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 -0.022746784 -0.001869729 0.003954039 2 6 -0.000006651 0.005629393 -0.000716091 3 1 -0.000351718 -0.000022667 0.000007290 4 1 0.000826985 -0.000257251 -0.000665835 5 6 0.022856155 -0.003809781 -0.003316335 6 1 -0.000168865 0.000212522 0.000037363 7 1 0.000085098 0.000249185 0.000249821 8 1 -0.000533366 -0.000129859 -0.000228194 9 6 0.022742720 -0.001883097 -0.003952612 10 6 0.000013561 0.005628739 0.000713348 11 1 0.000351265 -0.000023410 -0.000007734 12 1 -0.000828110 -0.000257175 0.000666902 13 6 -0.022858345 -0.003800018 0.003320500 14 1 0.000171290 0.000212233 -0.000038512 15 1 -0.000084768 0.000250899 -0.000251247 16 1 0.000531534 -0.000129984 0.000227296 ------------------------------------------------------------------- Cartesian Forces: Max 0.022858345 RMS 0.006826704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62856 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044926 1.198372 0.267255 2 6 0 -1.412319 0.019468 -0.278538 3 1 0 -1.308224 2.128980 -0.201382 4 1 0 -0.789920 1.270568 1.306087 5 6 0 -0.908310 -1.217016 0.246453 6 1 0 -1.808487 0.008363 -1.278650 7 1 0 -1.300608 -2.121332 -0.191688 8 1 0 -0.846778 -1.284191 1.320869 9 6 0 1.045591 1.197821 -0.267247 10 6 0 1.412302 0.018712 0.278559 11 1 0 1.309364 2.128281 0.201415 12 1 0 0.790673 1.270163 -1.306091 13 6 0 0.907662 -1.217491 -0.246482 14 1 0 1.808373 0.007381 1.278706 15 1 0 1.299462 -2.122025 0.191655 16 1 0 0.846132 -1.284606 -1.320902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350068 0.000000 3 H 1.074698 2.113488 0.000000 4 H 1.072107 2.112740 1.810516 0.000000 5 C 2.419338 1.434758 3.399437 2.706458 0.000000 6 H 2.094986 1.075776 2.430593 3.051475 2.153557 7 H 3.361018 2.145471 4.250330 3.742876 1.078728 8 H 2.704161 2.139501 3.765622 2.555434 1.078271 9 C 2.157766 2.725797 2.532161 2.418630 3.148501 10 C 2.725747 2.879035 3.476325 2.733631 2.629314 11 H 2.532143 3.476350 2.648398 2.522491 4.013865 12 H 2.418676 2.733730 2.522561 3.053154 3.388657 13 C 3.148479 2.629336 4.013857 3.388612 1.881686 14 H 3.253123 3.577431 4.050311 2.889207 3.153579 15 H 4.065330 3.487238 5.002554 4.137289 2.386692 16 H 3.501931 2.808511 4.188931 4.013309 2.353558 6 7 8 9 10 6 H 0.000000 7 H 2.444387 0.000000 8 H 3.058280 1.787343 0.000000 9 C 3.253231 4.065359 3.501937 0.000000 10 C 3.577497 3.487234 2.808453 1.350067 0.000000 11 H 4.050387 5.002569 4.188924 1.074698 2.113487 12 H 2.889381 4.137341 4.013339 1.072107 2.112740 13 C 3.153657 2.386711 2.353529 2.419336 1.434756 14 H 4.429644 4.044656 2.952925 2.094984 1.075777 15 H 4.044712 2.628177 2.565821 3.361015 2.145470 16 H 2.953059 2.565878 3.137658 2.704148 2.139500 11 12 13 14 15 11 H 0.000000 12 H 1.810520 0.000000 13 C 3.399436 2.706452 0.000000 14 H 2.430593 3.051477 2.153553 0.000000 15 H 4.250329 3.742867 1.078728 2.444390 0.000000 16 H 3.765611 2.555414 1.078271 3.058284 1.787346 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): 4.5848263 4.0277488 2.4670024 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 231.7318857998 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) = -231.628965880 A.U. after 11 cycles Convg = 0.3460D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-14 2.59D-08. Inverted reduced A of dimension 316 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 -0.029289535 -0.001579646 0.005352480 2 6 0.000093494 0.006006584 -0.001182890 3 1 -0.000881926 0.000032693 0.000125828 4 1 0.000916883 -0.000293771 -0.000776564 5 6 0.029321343 -0.004491407 -0.004743340 6 1 -0.000317846 0.000202016 0.000059350 7 1 0.000286210 0.000271716 0.000264581 8 1 -0.000357136 -0.000146790 -0.000299219 9 6 0.029285744 -0.001596593 -0.005350759 10 6 -0.000086540 0.006006187 0.001180538 11 1 0.000881861 0.000032205 -0.000125987 12 1 -0.000917839 -0.000293462 0.000776821 13 6 -0.029324996 -0.004476574 0.004745114 14 1 0.000319825 0.000201839 -0.000060174 15 1 -0.000285374 0.000271911 -0.000265075 16 1 0.000355834 -0.000146910 0.000299294 ------------------------------------------------------------------- Cartesian Forces: Max 0.029324996 RMS 0.008736434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94280 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068090 1.197214 0.271315 2 6 0 -1.412171 0.023939 -0.279489 3 1 0 -1.318631 2.129796 -0.199770 4 1 0 -0.781483 1.268251 1.301360 5 6 0 -0.885275 -1.220339 0.242493 6 1 0 -1.811967 0.009746 -1.278064 7 1 0 -1.297364 -2.119783 -0.189768 8 1 0 -0.848825 -1.285483 1.319341 9 6 0 1.068753 1.196650 -0.271306 10 6 0 1.412159 0.023183 0.279508 11 1 0 1.319772 2.129091 0.199802 12 1 0 0.782228 1.267849 -1.301364 13 6 0 0.884625 -1.220803 -0.242522 14 1 0 1.811869 0.008762 1.278114 15 1 0 1.296223 -2.120474 0.189732 16 1 0 0.848169 -1.285898 -1.319372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341026 0.000000 3 H 1.074430 2.109441 0.000000 4 H 1.071533 2.108356 1.812231 0.000000 5 C 2.424627 1.448556 3.406876 2.706484 0.000000 6 H 2.089021 1.075728 2.429138 3.049453 2.164246 7 H 3.356730 2.148668 4.249644 3.737428 1.079660 8 H 2.703742 2.142008 3.767300 2.554685 1.079432 9 C 2.204662 2.744139 2.564270 2.429357 3.150246 10 C 2.744094 2.879118 3.482060 2.721478 2.612646 11 H 2.564253 3.482082 2.668488 2.523835 4.010329 12 H 2.429399 2.721567 2.523900 3.036340 3.369739 13 C 3.150227 2.612665 4.010321 3.369699 1.835153 14 H 3.274176 3.580613 4.059921 2.883111 3.139711 15 H 4.074763 3.486270 5.005395 4.127474 2.360500 16 H 3.516842 2.811791 4.197082 4.005955 2.334213 6 7 8 9 10 6 H 0.000000 7 H 2.446241 0.000000 8 H 3.058067 1.781756 0.000000 9 C 3.274271 4.074786 3.516852 0.000000 10 C 3.580670 3.486264 2.811745 1.341025 0.000000 11 H 4.059988 5.005407 4.197082 1.074430 2.109440 12 H 2.883264 4.127517 4.005987 1.071534 2.108355 13 C 3.139778 2.360513 2.334191 2.424626 1.448553 14 H 4.434663 4.043848 2.959065 2.089020 1.075728 15 H 4.043898 2.621205 2.564071 3.356727 2.148667 16 H 2.959176 2.564114 3.137291 2.703728 2.142007 11 12 13 14 15 11 H 0.000000 12 H 1.812234 0.000000 13 C 3.406874 2.706477 0.000000 14 H 2.429138 3.049454 2.164242 0.000000 15 H 4.249643 3.737418 1.079660 2.446245 0.000000 16 H 3.767287 2.554662 1.079431 3.058070 1.781758 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): 4.5806277 4.0214145 2.4629466 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 231.6976262118 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) = -231.634831087 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= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-01 1.98D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-14 2.60D-08. Inverted reduced A of dimension 317 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 -0.032475084 -0.000846873 0.006285286 2 6 0.000266841 0.005134257 -0.001605093 3 1 -0.001564285 0.000067906 0.000310659 4 1 0.000769158 -0.000259766 -0.000795549 5 6 0.031972167 -0.004344382 -0.005662565 6 1 -0.000464329 0.000111347 0.000087360 7 1 0.000570049 0.000261206 0.000221970 8 1 -0.000003856 -0.000122485 -0.000398486 9 6 0.032472087 -0.000865267 -0.006283705 10 6 -0.000260621 0.005134156 0.001602905 11 1 0.001564297 0.000067049 -0.000310773 12 1 -0.000769971 -0.000259474 0.000795727 13 6 -0.031975665 -0.004327905 0.005664028 14 1 0.000465877 0.000111133 -0.000088019 15 1 -0.000569486 0.000261534 -0.000222330 16 1 0.000002820 -0.000122436 0.000398585 ------------------------------------------------------------------- Cartesian Forces: Max 0.032475084 RMS 0.009577891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25701 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091497 1.196714 0.275710 2 6 0 -1.411900 0.027284 -0.280659 3 1 0 -1.334521 2.130542 -0.196474 4 1 0 -0.775430 1.266516 1.296731 5 6 0 -0.862587 -1.223177 0.238278 6 1 0 -1.816418 0.010109 -1.277247 7 1 0 -1.291771 -2.118348 -0.188376 8 1 0 -0.847562 -1.286373 1.316784 9 6 0 1.092158 1.196137 -0.275700 10 6 0 1.411892 0.026528 0.280676 11 1 0 1.335661 2.129829 0.196505 12 1 0 0.776169 1.266117 -1.296734 13 6 0 0.861935 -1.223629 -0.238305 14 1 0 1.816332 0.009123 1.277292 15 1 0 1.290634 -2.119036 0.188337 16 1 0 0.846899 -1.286787 -1.316813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334081 0.000000 3 H 1.074268 2.106364 0.000000 4 H 1.071099 2.104507 1.813500 0.000000 5 C 2.430982 1.461059 3.414552 2.706749 0.000000 6 H 2.084519 1.075694 2.428278 3.047553 2.174306 7 H 3.353375 2.150972 4.249113 3.732218 1.080538 8 H 2.703528 2.143827 3.768605 2.553987 1.080461 9 C 2.252199 2.763430 2.601569 2.442412 3.152504 10 C 2.763388 2.879044 3.492468 2.711884 2.595538 11 H 2.601552 3.492488 2.698946 2.532294 4.009575 12 H 2.442451 2.711966 2.532353 3.022171 3.352367 13 C 3.152486 2.595554 4.009567 3.352330 1.789164 14 H 3.296818 3.584553 4.074344 2.880737 3.126456 15 H 4.083673 3.482863 5.009834 4.118146 2.332685 16 H 3.530055 2.811151 4.206173 3.997739 2.311860 6 7 8 9 10 6 H 0.000000 7 H 2.447698 0.000000 8 H 3.057539 1.776235 0.000000 9 C 3.296904 4.083693 3.530067 0.000000 10 C 3.584603 3.482857 2.811114 1.334080 0.000000 11 H 4.074404 5.009844 4.206177 1.074268 2.106364 12 H 2.880875 4.118183 3.997772 1.071100 2.104506 13 C 3.126513 2.332695 2.311844 2.430981 1.461056 14 H 4.441008 4.041611 2.962466 2.084518 1.075695 15 H 4.041655 2.609738 2.557070 3.353371 2.150971 16 H 2.962560 2.557102 3.131618 2.703513 2.143825 11 12 13 14 15 11 H 0.000000 12 H 1.813503 0.000000 13 C 3.414550 2.706743 0.000000 14 H 2.428278 3.047554 2.174302 0.000000 15 H 4.249111 3.732208 1.080538 2.447702 0.000000 16 H 3.768592 2.553963 1.080460 3.057543 1.776237 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): 4.5760429 4.0122215 2.4576853 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 231.6506196142 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) = -231.640980742 A.U. after 11 cycles Convg = 0.2395D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-14 2.34D-08. Inverted reduced A of dimension 316 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 -0.033137501 -0.000148261 0.006713685 2 6 0.000469008 0.003715831 -0.001863081 3 1 -0.002274549 0.000072577 0.000510924 4 1 0.000466648 -0.000167645 -0.000740876 5 6 0.031368372 -0.003594340 -0.005988457 6 1 -0.000581765 -0.000026150 0.000119622 7 1 0.000839614 0.000223098 0.000153471 8 1 0.000369847 -0.000073733 -0.000464782 9 6 0.033135252 -0.000166802 -0.006712316 10 6 -0.000463885 0.003715940 0.001861082 11 1 0.002274587 0.000071338 -0.000510992 12 1 -0.000467308 -0.000167482 0.000741029 13 6 -0.031371398 -0.003578006 0.005989720 14 1 0.000582965 -0.000026411 -0.000120162 15 1 -0.000839223 0.000223550 -0.000153738 16 1 -0.000370663 -0.000073505 0.000464870 ------------------------------------------------------------------- Cartesian Forces: Max 0.033137501 RMS 0.009576723 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= -0.0033065991 Current lowest Hessian eigenvalue = 0.0004456774 Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.57120 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115298 1.196678 0.280392 2 6 0 -1.411497 0.029588 -0.281989 3 1 0 -1.356649 2.131052 -0.191404 4 1 0 -0.772225 1.265636 1.292394 5 6 0 -0.840732 -1.225410 0.233957 6 1 0 -1.821828 0.009257 -1.276126 7 1 0 -1.284019 -2.117112 -0.187483 8 1 0 -0.843360 -1.286784 1.313532 9 6 0 1.115957 1.196087 -0.280381 10 6 0 1.411493 0.028833 0.282005 11 1 0 1.357790 2.130327 0.191435 12 1 0 0.772958 1.265238 -1.292396 13 6 0 0.840077 -1.225850 -0.233984 14 1 0 1.821751 0.008269 1.276168 15 1 0 1.282886 -2.117796 0.187442 16 1 0 0.842690 -1.287195 -1.313561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328948 0.000000 3 H 1.074196 2.104130 0.000000 4 H 1.070795 2.101229 1.814429 0.000000 5 C 2.438043 1.472071 3.422418 2.707451 0.000000 6 H 2.081322 1.075683 2.427968 3.045891 2.183416 7 H 3.350906 2.152557 4.248786 3.727593 1.081317 8 H 2.703500 2.145065 3.769602 2.553498 1.081322 9 C 2.300645 2.783658 2.644969 2.458392 3.155444 10 C 2.783620 2.878778 3.507999 2.705400 2.578362 11 H 2.644953 3.508017 2.741304 2.548875 4.012016 12 H 2.458429 2.705476 2.548930 3.011433 3.337226 13 C 3.155426 2.578375 4.012009 3.337192 1.744732 14 H 3.321166 3.589178 4.094167 2.882697 3.113998 15 H 4.092147 3.477258 5.016312 4.109989 2.303968 16 H 3.541755 2.807030 4.216722 3.989473 2.287474 6 7 8 9 10 6 H 0.000000 7 H 2.448638 0.000000 8 H 3.056707 1.771065 0.000000 9 C 3.321243 4.092164 3.541770 0.000000 10 C 3.589223 3.477252 2.807002 1.328948 0.000000 11 H 4.094221 5.016320 4.216729 1.074196 2.104130 12 H 2.882823 4.110022 3.989506 1.070796 2.101229 13 C 3.114048 2.303974 2.287461 2.438041 1.472069 14 H 4.448581 4.037985 2.963338 2.081322 1.075683 15 H 4.038024 2.594142 2.545502 3.350902 2.152556 16 H 2.963418 2.545526 3.121599 2.703484 2.145063 11 12 13 14 15 11 H 0.000000 12 H 1.814432 0.000000 13 C 3.422416 2.707445 0.000000 14 H 2.427969 3.045892 2.183413 0.000000 15 H 4.248785 3.727582 1.081317 2.448643 0.000000 16 H 3.769588 2.553473 1.081322 3.056711 1.771067 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): 4.5717299 3.9989810 2.4510267 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 231.5860644114 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) = -231.646985285 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.32D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.22D-08. Inverted reduced A of dimension 315 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 -0.032148201 0.000258559 0.006675550 2 6 0.000605055 0.002290671 -0.001917390 3 1 -0.002897962 0.000033781 0.000684271 4 1 0.000102522 -0.000041726 -0.000639423 5 6 0.028236471 -0.002526059 -0.005690545 6 1 -0.000657609 -0.000174192 0.000153863 7 1 0.001004226 0.000173129 0.000091389 8 1 0.000641519 -0.000012258 -0.000470698 9 6 0.032146491 0.000240727 -0.006674401 10 6 -0.000601056 0.002290896 0.001915597 11 1 0.002897992 0.000032209 -0.000684302 12 1 -0.000103026 -0.000041737 0.000639567 13 6 -0.028238828 -0.002511265 0.005691654 14 1 0.000658514 -0.000174494 -0.000154314 15 1 -0.001003970 0.000173660 -0.000091586 16 1 -0.000642138 -0.000011901 0.000470769 ------------------------------------------------------------------- Cartesian Forces: Max 0.032148201 RMS 0.008978928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88537 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139752 1.196876 0.285303 2 6 0 -1.411025 0.030992 -0.283407 3 1 0 -1.385608 2.131038 -0.184576 4 1 0 -0.772233 1.265850 1.288484 5 6 0 -0.820359 -1.226944 0.229768 6 1 0 -1.828179 0.007062 -1.274631 7 1 0 -1.274745 -2.116083 -0.186925 8 1 0 -0.836977 -1.286609 1.310000 9 6 0 1.140410 1.196272 -0.285292 10 6 0 1.411024 0.030237 0.283422 11 1 0 1.386749 2.130297 0.184608 12 1 0 0.772962 1.265451 -1.288485 13 6 0 0.819703 -1.227373 -0.229794 14 1 0 1.828109 0.006071 1.274668 15 1 0 1.273613 -2.116763 0.186882 16 1 0 0.836303 -1.287017 -1.310027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325257 0.000000 3 H 1.074193 2.102524 0.000000 4 H 1.070607 2.098517 1.815128 0.000000 5 C 2.445404 1.481431 3.430340 2.708730 0.000000 6 H 2.079178 1.075692 2.428036 3.044524 2.191275 7 H 3.349167 2.153558 4.248569 3.723818 1.081974 8 H 2.703585 2.145821 3.770287 2.553370 1.082006 9 C 2.350472 2.804943 2.695311 2.477865 3.159411 10 C 2.804908 2.878412 3.528957 2.702498 2.561728 11 H 2.695296 3.528974 2.796831 2.574299 4.018014 12 H 2.477900 2.702568 2.574351 3.004729 3.325026 13 C 3.159395 2.561739 4.018006 3.324994 1.703233 14 H 3.347396 3.594470 4.119813 2.889465 3.102665 15 H 4.100515 3.470058 5.025262 4.103788 2.275596 16 H 3.552407 2.800281 4.229258 3.982056 2.262544 6 7 8 9 10 6 H 0.000000 7 H 2.448906 0.000000 8 H 3.055549 1.766480 0.000000 9 C 3.347467 4.100530 3.552423 0.000000 10 C 3.594509 3.470053 2.800259 1.325257 0.000000 11 H 4.119862 5.025269 4.229268 1.074193 2.102524 12 H 2.889579 4.103817 3.982090 1.070608 2.098516 13 C 3.102708 2.275600 2.262535 2.445402 1.481429 14 H 4.457283 4.033299 2.962255 2.079178 1.075693 15 H 4.033332 2.575628 2.530838 3.349163 2.153558 16 H 2.962323 2.530855 3.108762 2.703569 2.145819 11 12 13 14 15 11 H 0.000000 12 H 1.815130 0.000000 13 C 3.430338 2.708724 0.000000 14 H 2.428038 3.044525 2.191272 0.000000 15 H 4.248568 3.723807 1.081974 2.448912 0.000000 16 H 3.770273 2.553344 1.082006 3.055553 1.766481 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): 4.5684069 3.9799443 2.4425883 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 231.4924940042 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) = -231.652556521 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.55D-08. Inverted reduced A of dimension 316 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 -0.030179631 0.000336497 0.006264169 2 6 0.000559024 0.001135139 -0.001787393 3 1 -0.003350000 -0.000052681 0.000803406 4 1 -0.000253717 0.000090924 -0.000517774 5 6 0.023331985 -0.001386815 -0.004828586 6 1 -0.000689864 -0.000303035 0.000184535 7 1 0.001014154 0.000128181 0.000057969 8 1 0.000752519 0.000054559 -0.000414600 9 6 0.030178241 0.000319878 -0.006263231 10 6 -0.000556021 0.001135345 0.001785820 11 1 0.003349990 -0.000054494 -0.000803412 12 1 0.000253362 0.000090740 0.000517912 13 6 -0.023333608 -0.001374549 0.004829549 14 1 0.000690522 -0.000303364 -0.000184916 15 1 -0.001013997 0.000128713 -0.000058106 16 1 -0.000752958 0.000054961 0.000414657 ------------------------------------------------------------------- Cartesian Forces: Max 0.030179631 RMS 0.008008201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19949 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165164 1.197090 0.290377 2 6 0 -1.410656 0.031648 -0.284835 3 1 0 -1.421733 2.130111 -0.176129 4 1 0 -0.775797 1.267341 1.285098 5 6 0 -0.802303 -1.227709 0.226027 6 1 0 -1.835450 0.003479 -1.272721 7 1 0 -1.264985 -2.115193 -0.186409 8 1 0 -0.829463 -1.285696 1.306651 9 6 0 1.165821 1.196472 -0.290365 10 6 0 1.410656 0.030893 0.284849 11 1 0 1.422873 2.129350 0.176160 12 1 0 0.776524 1.266940 -1.285099 13 6 0 0.801646 -1.228129 -0.226053 14 1 0 1.835387 0.002485 1.272755 15 1 0 1.263854 -2.115868 0.186365 16 1 0 0.828784 -1.286100 -1.306678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322645 0.000000 3 H 1.074236 2.101305 0.000000 4 H 1.070519 2.096348 1.815706 0.000000 5 C 2.452643 1.488978 3.438078 2.710648 0.000000 6 H 2.077803 1.075715 2.428217 3.043461 2.197605 7 H 3.347911 2.154028 4.248209 3.721045 1.082500 8 H 2.703652 2.146162 3.770564 2.553692 1.082519 9 C 2.402239 2.827556 2.753210 2.501397 3.164937 10 C 2.827524 2.878253 3.555509 2.703679 2.546513 11 H 2.753197 3.555525 2.866338 2.609014 4.027871 12 H 2.501431 2.703743 2.609063 3.002601 3.316545 13 C 3.164921 2.546522 4.027863 3.316515 1.666442 14 H 3.375715 3.600518 4.151492 2.901430 3.092963 15 H 4.109335 3.462205 5.037074 4.100426 2.249312 16 H 3.562674 2.792081 4.244227 3.976437 2.238982 6 7 8 9 10 6 H 0.000000 7 H 2.448321 0.000000 8 H 3.054038 1.762661 0.000000 9 C 3.375779 4.109349 3.562692 0.000000 10 C 3.600553 3.462200 2.792064 1.322644 0.000000 11 H 4.151537 5.037081 4.244239 1.074236 2.101305 12 H 2.901533 4.100452 3.976470 1.070520 2.096347 13 C 3.093000 2.249315 2.238975 2.452641 1.488976 14 H 4.467045 4.028154 2.960064 2.077804 1.075715 15 H 4.028183 2.556167 2.515194 3.347906 2.154028 16 H 2.960121 2.515207 3.095040 2.703636 2.146160 11 12 13 14 15 11 H 0.000000 12 H 1.815708 0.000000 13 C 3.438076 2.710642 0.000000 14 H 2.428218 3.043461 2.197602 0.000000 15 H 4.248208 3.721033 1.082500 2.448328 0.000000 16 H 3.770550 2.553666 1.082519 3.054042 1.762662 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): 4.5667622 3.9528782 2.4317847 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 231.3491320583 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) = -231.657529935 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-14 2.70D-08. Inverted reduced A of dimension 315 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 -0.027688458 0.000179515 0.005590291 2 6 0.000235021 0.000335438 -0.001522371 3 1 -0.003578284 -0.000178265 0.000856150 4 1 -0.000560243 0.000206299 -0.000394543 5 6 0.017515758 -0.000364849 -0.003576783 6 1 -0.000683249 -0.000393124 0.000204246 7 1 0.000873690 0.000097773 0.000060980 8 1 0.000708237 0.000121065 -0.000312902 9 6 0.027687231 0.000164373 -0.005589543 10 6 -0.000232833 0.000335454 0.001521030 11 1 0.003578210 -0.000180200 -0.000856143 12 1 0.000560016 0.000205965 0.000394676 13 6 -0.017516688 -0.000355637 0.003577600 14 1 0.000683705 -0.000393466 -0.000204569 15 1 -0.000873599 0.000098228 -0.000061067 16 1 -0.000708515 0.000121430 0.000312950 ------------------------------------------------------------------- Cartesian Forces: Max 0.027688458 RMS 0.006880698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51351 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191715 1.197133 0.295510 2 6 0 -1.410711 0.031712 -0.286183 3 1 0 -1.464702 2.127853 -0.166400 4 1 0 -0.783232 1.270182 1.282326 5 6 0 -0.787465 -1.227677 0.223084 6 1 0 -1.843574 -0.001413 -1.270435 7 1 0 -1.256025 -2.114327 -0.185542 8 1 0 -0.821988 -1.283869 1.303955 9 6 0 1.192370 1.196501 -0.295497 10 6 0 1.410713 0.030957 0.286195 11 1 0 1.465842 2.127069 0.166432 12 1 0 0.783956 1.269777 -1.282325 13 6 0 0.786807 -1.228089 -0.223108 14 1 0 1.843515 -0.002411 1.270466 15 1 0 1.254895 -2.114998 0.185498 16 1 0 0.821307 -1.284270 -1.303980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320807 0.000000 3 H 1.074301 2.100254 0.000000 4 H 1.070515 2.094698 1.816262 0.000000 5 C 2.459343 1.494607 3.445277 2.713174 0.000000 6 H 2.076925 1.075741 2.428211 3.042675 2.202201 7 H 3.346837 2.153960 4.247353 3.719284 1.082900 8 H 2.703522 2.146133 3.770262 2.554437 1.082881 9 C 2.456247 2.851816 2.818531 2.529418 3.172588 10 C 2.851786 2.878898 3.587454 2.709493 2.533798 11 H 2.818519 3.587469 2.949384 2.652887 4.041649 12 H 2.529450 2.709551 2.652932 3.005581 3.312537 13 C 3.172573 2.533804 4.041641 3.312509 1.636283 14 H 3.406181 3.607535 4.188903 2.918807 3.085505 15 H 4.119249 3.454895 5.051913 4.100784 2.227102 16 H 3.573232 2.783814 4.261749 3.973506 2.218845 6 7 8 9 10 6 H 0.000000 7 H 2.446756 0.000000 8 H 3.052182 1.759730 0.000000 9 C 3.406239 4.119261 3.573250 0.000000 10 C 3.607566 3.454891 2.783803 1.320807 0.000000 11 H 4.188944 5.051919 4.261763 1.074301 2.100254 12 H 2.918901 4.100807 3.973539 1.070515 2.094697 13 C 3.085537 2.227104 2.218841 2.459341 1.494606 14 H 4.477813 4.023344 2.957729 2.076925 1.075741 15 H 4.023368 2.538186 2.501032 3.346832 2.153959 16 H 2.957776 2.501040 3.082489 2.703507 2.146131 11 12 13 14 15 11 H 0.000000 12 H 1.816264 0.000000 13 C 3.445275 2.713169 0.000000 14 H 2.428213 3.042675 2.202199 0.000000 15 H 4.247351 3.719273 1.082900 2.446763 0.000000 16 H 3.770248 2.554412 1.082881 3.052187 1.759731 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): 4.5673613 3.9156750 2.4179894 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 231.1291810245 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) = -231.661860092 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.55D-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 -0.024984310 -0.000074441 0.004765899 2 6 -0.000388243 -0.000130459 -0.001183262 3 1 -0.003565868 -0.000319552 0.000842873 4 1 -0.000795115 0.000286318 -0.000280765 5 6 0.011829333 0.000416596 -0.002221287 6 1 -0.000647412 -0.000436228 0.000206849 7 1 0.000640979 0.000081972 0.000093836 8 1 0.000564648 0.000180707 -0.000194408 9 6 0.024983169 -0.000088011 -0.004765313 10 6 0.000389798 -0.000130800 0.001182151 11 1 0.003565721 -0.000321481 -0.000842864 12 1 0.000794989 0.000285873 0.000280890 13 6 -0.011829685 0.000422789 0.002221955 14 1 0.000647712 -0.000436568 -0.000207124 15 1 -0.000640925 0.000082304 -0.000093879 16 1 -0.000564790 0.000180981 0.000194449 ------------------------------------------------------------------- Cartesian Forces: Max 0.024984310 RMS 0.005807002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82742 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219263 1.196888 0.300531 2 6 0 -1.411627 0.031342 -0.287353 3 1 0 -1.513005 2.123999 -0.156002 4 1 0 -0.794634 1.274237 1.280247 5 6 0 -0.776390 -1.226892 0.221182 6 1 0 -1.852383 -0.007354 -1.267918 7 1 0 -1.248949 -2.113388 -0.183936 8 1 0 -0.815510 -1.281005 1.302244 9 6 0 1.219917 1.196240 -0.300517 10 6 0 1.411631 0.030586 0.287364 11 1 0 1.514143 2.123189 0.156034 12 1 0 0.795357 1.273825 -1.280245 13 6 0 0.775732 -1.227298 -0.221206 14 1 0 1.852328 -0.008357 1.267946 15 1 0 1.247819 -2.114055 0.183892 16 1 0 0.814828 -1.281403 -1.302269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319510 0.000000 3 H 1.074357 2.099224 0.000000 4 H 1.070578 2.093523 1.816856 0.000000 5 C 2.465186 1.498428 3.451570 2.716174 0.000000 6 H 2.076312 1.075766 2.427797 3.042114 2.205097 7 H 3.345671 2.153376 4.245698 3.718365 1.083193 8 H 2.703035 2.145794 3.769222 2.555422 1.083122 9 C 2.512142 2.877878 2.889720 2.561897 3.182606 10 C 2.877852 2.881160 3.623871 2.720310 2.524493 11 H 2.889709 3.623885 3.043188 2.704630 4.058796 12 H 2.561926 2.720363 2.704672 3.013999 3.313346 13 C 3.182592 2.524498 4.058788 3.313320 1.613936 14 H 3.438484 3.615789 4.230843 2.941361 3.080698 15 H 4.130670 3.449268 5.069396 4.105378 2.210401 16 H 3.584469 2.776771 4.281296 3.973796 2.203599 6 7 8 9 10 6 H 0.000000 7 H 2.444285 0.000000 8 H 3.050086 1.757686 0.000000 9 C 3.438537 4.130681 3.584488 0.000000 10 C 3.615816 3.449265 2.776763 1.319510 0.000000 11 H 4.230881 5.069402 4.281311 1.074357 2.099224 12 H 2.941445 4.105398 3.973827 1.070578 2.093522 13 C 3.080724 2.210402 2.203596 2.465183 1.498427 14 H 4.489487 4.019581 2.956039 2.076313 1.075766 15 H 4.019602 2.523717 2.490384 3.345666 2.153376 16 H 2.956078 2.490389 3.072701 2.703020 2.145792 11 12 13 14 15 11 H 0.000000 12 H 1.816857 0.000000 13 C 3.451568 2.716168 0.000000 14 H 2.427799 3.042114 2.205096 0.000000 15 H 4.245696 3.718353 1.083193 2.444292 0.000000 16 H 3.769209 2.555398 1.083122 3.050091 1.757687 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): 4.5705047 3.8676412 2.4009216 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 230.8133235312 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) = -231.665601940 A.U. after 11 cycles Convg = 0.1817D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.33D-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 -0.022292273 -0.000310298 0.003903915 2 6 -0.001206402 -0.000349782 -0.000833899 3 1 -0.003344643 -0.000440473 0.000774158 4 1 -0.000949634 0.000322654 -0.000183710 5 6 0.007260688 0.000920064 -0.001066276 6 1 -0.000595508 -0.000437247 0.000191347 7 1 0.000404999 0.000074395 0.000139820 8 1 0.000400700 0.000226365 -0.000090492 9 6 0.022291202 -0.000322331 -0.003903458 10 6 0.001207482 -0.000350580 0.000832998 11 1 0.003344432 -0.000442287 -0.000774154 12 1 0.000949577 0.000322141 0.000183825 13 6 -0.007260613 0.000923810 0.001066804 14 1 0.000595693 -0.000437574 -0.000191578 15 1 -0.000404965 0.000074604 -0.000139829 16 1 -0.000400737 0.000226538 0.000090529 ------------------------------------------------------------------- Cartesian Forces: Max 0.022292273 RMS 0.004929716 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14131 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31433 3 -0.00465 0.62856 4 -0.00965 0.94280 5 -0.01551 1.25701 6 -0.02166 1.57120 7 -0.02766 1.88537 8 -0.03323 2.19949 9 -0.03821 2.51351 10 -0.04254 2.82742 11 -0.04628 3.14131 -------------------------------------------------------------------------- Total number of points: 10 Total number of gradient calculations: 11 Total number of Hessian calculations: 11 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 -1.219263 1.196888 0.300531 2 6 0 -1.411627 0.031342 -0.287353 3 1 0 -1.513005 2.123999 -0.156002 4 1 0 -0.794634 1.274237 1.280247 5 6 0 -0.776390 -1.226892 0.221182 6 1 0 -1.852383 -0.007354 -1.267918 7 1 0 -1.248949 -2.113388 -0.183936 8 1 0 -0.815510 -1.281005 1.302244 9 6 0 1.219917 1.196240 -0.300517 10 6 0 1.411631 0.030586 0.287364 11 1 0 1.514143 2.123189 0.156034 12 1 0 0.795357 1.273825 -1.280245 13 6 0 0.775732 -1.227298 -0.221206 14 1 0 1.852328 -0.008357 1.267946 15 1 0 1.247819 -2.114055 0.183892 16 1 0 0.814828 -1.281403 -1.302269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319510 0.000000 3 H 1.074357 2.099224 0.000000 4 H 1.070578 2.093523 1.816856 0.000000 5 C 2.465186 1.498428 3.451570 2.716174 0.000000 6 H 2.076312 1.075766 2.427797 3.042114 2.205097 7 H 3.345671 2.153376 4.245698 3.718365 1.083193 8 H 2.703035 2.145794 3.769222 2.555422 1.083122 9 C 2.512142 2.877878 2.889720 2.561897 3.182606 10 C 2.877852 2.881160 3.623871 2.720310 2.524493 11 H 2.889709 3.623885 3.043188 2.704630 4.058796 12 H 2.561926 2.720363 2.704672 3.013999 3.313346 13 C 3.182592 2.524498 4.058788 3.313320 1.613936 14 H 3.438484 3.615789 4.230843 2.941361 3.080698 15 H 4.130670 3.449268 5.069396 4.105378 2.210401 16 H 3.584469 2.776771 4.281296 3.973796 2.203599 6 7 8 9 10 6 H 0.000000 7 H 2.444285 0.000000 8 H 3.050086 1.757686 0.000000 9 C 3.438537 4.130681 3.584488 0.000000 10 C 3.615816 3.449265 2.776763 1.319510 0.000000 11 H 4.230881 5.069402 4.281311 1.074357 2.099224 12 H 2.941445 4.105398 3.973827 1.070578 2.093522 13 C 3.080724 2.210402 2.203596 2.465183 1.498427 14 H 4.489487 4.019581 2.956039 2.076313 1.075766 15 H 4.019602 2.523717 2.490384 3.345666 2.153376 16 H 2.956078 2.490389 3.072701 2.703020 2.145792 11 12 13 14 15 11 H 0.000000 12 H 1.816857 0.000000 13 C 3.451568 2.716168 0.000000 14 H 2.427799 3.042114 2.205096 0.000000 15 H 4.245696 3.718353 1.083193 2.444292 0.000000 16 H 3.769209 2.555398 1.083122 3.050091 1.757687 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): 4.5705047 3.8676412 2.4009216 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16770 -11.16763 -11.15707 -11.15698 -11.15457 Alpha occ. eigenvalues -- -11.15377 -1.10302 -1.03385 -0.97325 -0.86259 Alpha occ. eigenvalues -- -0.76052 -0.74723 -0.65514 -0.63306 -0.60219 Alpha occ. eigenvalues -- -0.57512 -0.54480 -0.52021 -0.51149 -0.47096 Alpha occ. eigenvalues -- -0.46525 -0.37312 -0.31641 Alpha virt. eigenvalues -- 0.17115 0.20811 0.28819 0.29002 0.31569 Alpha virt. eigenvalues -- 0.32415 0.33416 0.36477 0.37097 0.37594 Alpha virt. eigenvalues -- 0.38340 0.39776 0.43284 0.50498 0.53053 Alpha virt. eigenvalues -- 0.58295 0.58823 0.87015 0.88183 0.91886 Alpha virt. eigenvalues -- 0.95890 1.01235 1.01706 1.03453 1.04751 Alpha virt. eigenvalues -- 1.06463 1.08095 1.11872 1.13820 1.18979 Alpha virt. eigenvalues -- 1.21102 1.27259 1.29468 1.33496 1.34167 Alpha virt. eigenvalues -- 1.35229 1.38081 1.40417 1.40952 1.45054 Alpha virt. eigenvalues -- 1.46567 1.48371 1.60904 1.63235 1.68569 Alpha virt. eigenvalues -- 1.75218 1.97129 1.99195 2.21995 2.37111 Alpha virt. eigenvalues -- 2.62757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268137 0.539539 0.392703 0.403704 -0.098649 -0.043723 2 C 0.539539 5.321927 -0.049763 -0.053819 0.296247 0.404798 3 H 0.392703 -0.049763 0.471303 -0.023087 0.002800 -0.002250 4 H 0.403704 -0.053819 -0.023087 0.461512 -0.001627 0.002293 5 C -0.098649 0.296247 0.002800 -0.001627 5.439096 -0.037516 6 H -0.043723 0.404798 -0.002250 0.002293 -0.037516 0.461906 7 H 0.003113 -0.040328 -0.000054 0.000008 0.386975 -0.002148 8 H 0.000631 -0.047262 0.000002 0.001783 0.390256 0.002054 9 C -0.046250 -0.022477 0.001283 -0.004173 -0.003824 -0.000025 10 C -0.022480 -0.022954 0.000388 -0.003009 -0.094129 0.000104 11 H 0.001283 0.000388 -0.000061 0.000033 -0.000040 -0.000003 12 H -0.004172 -0.003008 0.000033 0.000371 0.000139 0.000248 13 C -0.003824 -0.094128 -0.000040 0.000139 0.245431 0.001234 14 H -0.000025 0.000104 -0.000003 0.000249 0.001234 0.000003 15 H 0.000021 0.003410 0.000001 -0.000011 -0.035948 -0.000041 16 H 0.000325 -0.001836 0.000000 0.000024 -0.040233 0.000563 7 8 9 10 11 12 1 C 0.003113 0.000631 -0.046250 -0.022480 0.001283 -0.004172 2 C -0.040328 -0.047262 -0.022477 -0.022954 0.000388 -0.003008 3 H -0.000054 0.000002 0.001283 0.000388 -0.000061 0.000033 4 H 0.000008 0.001783 -0.004173 -0.003009 0.000033 0.000371 5 C 0.386975 0.390256 -0.003824 -0.094129 -0.000040 0.000139 6 H -0.002148 0.002054 -0.000025 0.000104 -0.000003 0.000248 7 H 0.493972 -0.023474 0.000021 0.003410 0.000001 -0.000011 8 H -0.023474 0.496118 0.000325 -0.001837 0.000000 0.000024 9 C 0.000021 0.000325 5.268136 0.539540 0.392703 0.403703 10 C 0.003410 -0.001837 0.539540 5.321931 -0.049763 -0.053819 11 H 0.000001 0.000000 0.392703 -0.049763 0.471303 -0.023087 12 H -0.000011 0.000024 0.403703 -0.053819 -0.023087 0.461511 13 C -0.035948 -0.040234 -0.098650 0.296247 0.002801 -0.001627 14 H -0.000041 0.000563 -0.043723 0.404797 -0.002250 0.002293 15 H -0.000622 -0.001437 0.003113 -0.040328 -0.000054 0.000008 16 H -0.001437 0.002523 0.000631 -0.047262 0.000002 0.001783 13 14 15 16 1 C -0.003824 -0.000025 0.000021 0.000325 2 C -0.094128 0.000104 0.003410 -0.001836 3 H -0.000040 -0.000003 0.000001 0.000000 4 H 0.000139 0.000249 -0.000011 0.000024 5 C 0.245431 0.001234 -0.035948 -0.040233 6 H 0.001234 0.000003 -0.000041 0.000563 7 H -0.035948 -0.000041 -0.000622 -0.001437 8 H -0.040234 0.000563 -0.001437 0.002523 9 C -0.098650 -0.043723 0.003113 0.000631 10 C 0.296247 0.404797 -0.040328 -0.047262 11 H 0.002801 -0.002250 -0.000054 0.000002 12 H -0.001627 0.002293 0.000008 0.001783 13 C 5.439095 -0.037516 0.386975 0.390256 14 H -0.037516 0.461907 -0.002148 0.002054 15 H 0.386975 -0.002148 0.493972 -0.023474 16 H 0.390256 0.002054 -0.023474 0.496117 Mulliken atomic charges: 1 1 C -0.390332 2 C -0.230840 3 H 0.206744 4 H 0.215611 5 C -0.450211 6 H 0.212501 7 H 0.216561 8 H 0.219965 9 C -0.390332 10 C -0.230838 11 H 0.206744 12 H 0.215611 13 C -0.450211 14 H 0.212501 15 H 0.216561 16 H 0.219965 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032023 2 C -0.018338 5 C -0.013686 9 C 0.032023 10 C -0.018337 13 C -0.013685 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.029891 2 C -0.099001 3 H 0.039905 4 H 0.024546 5 C 0.091955 6 H 0.020452 7 H -0.024674 8 H -0.023292 9 C -0.029896 10 C -0.099000 11 H 0.039905 12 H 0.024548 13 C 0.091954 14 H 0.020453 15 H -0.024673 16 H -0.023292 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034560 2 C -0.078549 3 H 0.000000 4 H 0.000000 5 C 0.043989 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.034557 10 C -0.078547 11 H 0.000000 12 H 0.000000 13 C 0.043989 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 581.9777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0320 Z= 0.0000 Tot= 0.0320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7222 YY= -36.2567 ZZ= -37.3072 XY= 0.0020 XZ= 2.4216 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6268 YY= 2.8387 ZZ= 1.7882 XY= 0.0020 XZ= 2.4216 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 3.6252 ZZZ= 0.0000 XYY= 0.0018 XXY= -1.4900 XXZ= 0.0000 XZZ= 0.0002 YZZ= 0.2753 YYZ= -0.0003 XYZ= 0.5293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.6092 YYYY= -313.9793 ZZZZ= -87.8922 XXXY= 0.0193 XXXZ= 15.8659 YYYX= 0.0068 YYYZ= -0.0041 ZZZX= 4.3297 ZZZY= -0.0022 XXYY= -114.0155 XXZZ= -76.5489 YYZZ= -69.9819 XXYZ= -0.0024 YYXZ= 4.1531 ZZXY= 0.0017 N-N= 2.308133235312D+02 E-N=-1.000110186184D+03 KE= 2.313642261753D+02 Exact polarizability: 43.914 0.007 70.698 7.250 -0.002 48.897 Approx polarizability: 37.722 0.007 63.550 7.904 -0.002 45.868 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022292273 -0.000310298 0.003903915 2 6 -0.001206402 -0.000349782 -0.000833899 3 1 -0.003344643 -0.000440473 0.000774158 4 1 -0.000949634 0.000322654 -0.000183710 5 6 0.007260688 0.000920064 -0.001066276 6 1 -0.000595508 -0.000437247 0.000191347 7 1 0.000404999 0.000074395 0.000139820 8 1 0.000400700 0.000226365 -0.000090492 9 6 0.022291202 -0.000322331 -0.003903458 10 6 0.001207482 -0.000350580 0.000832998 11 1 0.003344432 -0.000442287 -0.000774154 12 1 0.000949577 0.000322141 0.000183825 13 6 -0.007260613 0.000923810 0.001066804 14 1 0.000595693 -0.000437574 -0.000191578 15 1 -0.000404965 0.000074604 -0.000139829 16 1 -0.000400737 0.000226538 0.000090529 ------------------------------------------------------------------- Cartesian Forces: Max 0.022292273 RMS 0.004929716 This type of calculation cannot be archived. NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 13:57:07 2012.