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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 01-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\chair_ ts_631gd.chk ------------------------------------------------------------------ # opt=(ts,noeigen,cartesian) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------------ 1/5=1,10=7,11=1,14=-1,18=10,26=3,38=1,57=2/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=10/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1,12=1/99; -------------------- chair_derivative_opt -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.83827 0.00455 -1.26806 C -1.05992 1.21052 0.28323 H -1.35919 2.13249 -0.17983 H -0.8558 1.27607 1.33452 C -1.06589 -1.20526 0.28323 H -0.86202 -1.27182 1.3345 H -1.36978 -2.12573 -0.17982 C -1.44769 0.00358 -0.26552 H 1.83827 -0.00455 1.26806 C 1.05992 -1.21052 -0.28323 H 1.35919 -2.13249 0.17983 H 0.8558 -1.27607 -1.33452 C 1.06589 1.20526 -0.28323 H 0.86202 1.27182 -1.3345 H 1.36978 2.12573 0.17982 C 1.44769 -0.00358 0.26552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 58 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 0 -1.838271 0.004554 -1.268057 2 2 C 0 -1.059924 1.210522 0.283234 3 3 H 0 -1.359193 2.132494 -0.179825 4 4 H 0 -0.855797 1.276072 1.334518 5 5 C 0 -1.065892 -1.205264 0.283232 6 6 H 0 -0.862019 -1.271817 1.334499 7 7 H 0 -1.369777 -2.125732 -0.179817 8 8 C 0 -1.447690 0.003577 -0.265522 9 9 H 0 1.838271 -0.004554 1.268057 10 10 C 0 1.059924 -1.210522 -0.283234 11 11 H 0 1.359193 -2.132494 0.179825 12 12 H 0 0.855797 -1.276072 -1.334518 13 13 C 0 1.065892 1.205264 -0.283232 14 14 H 0 0.862019 1.271817 -1.334499 15 15 H 0 1.369777 2.125732 0.179817 16 16 C 0 1.447690 -0.003577 0.265522 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.838271 0.004554 -1.268057 2 6 0 -1.059924 1.210522 0.283234 3 1 0 -1.359193 2.132494 -0.179825 4 1 0 -0.855797 1.276072 1.334518 5 6 0 -1.065892 -1.205264 0.283232 6 1 0 -0.862019 -1.271817 1.334499 7 1 0 -1.369777 -2.125732 -0.179817 8 6 0 -1.447690 0.003577 -0.265522 9 1 0 1.838271 -0.004554 1.268057 10 6 0 1.059924 -1.210522 -0.283234 11 1 0 1.359193 -2.132494 0.179825 12 1 0 0.855797 -1.276072 -1.334518 13 6 0 1.065892 1.205264 -0.283232 14 1 0 0.862019 1.271817 -1.334499 15 1 0 1.369777 2.125732 0.179817 16 6 0 1.447690 -0.003577 0.265522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.113453 0.000000 3 H 2.437600 1.074252 0.000000 4 H 3.058661 1.072923 1.811105 0.000000 5 C 2.113464 2.415793 3.382466 2.703029 0.000000 6 H 3.058675 2.703023 3.758949 2.547896 1.072919 7 H 2.437596 3.382457 4.258239 3.758943 1.074254 8 C 1.075933 1.381380 2.132478 2.128311 1.381375 9 H 4.466421 3.293300 4.109393 2.983693 3.293288 10 C 3.293300 3.267430 4.127782 3.531325 2.200002 11 H 4.109393 4.127782 5.070414 4.225851 2.598362 12 H 2.983693 3.531325 4.225851 4.070226 2.512970 13 C 3.293288 2.200002 2.598362 2.512970 3.267419 14 H 2.983611 2.512903 2.647228 3.174045 3.531264 15 H 4.109416 2.598413 2.752574 2.647345 4.127797 16 C 3.626219 2.786123 3.555239 2.843643 2.786119 6 7 8 9 10 6 H 0.000000 7 H 1.811116 0.000000 8 C 2.128311 2.132457 0.000000 9 H 2.983611 4.109416 3.626219 0.000000 10 C 2.512903 2.598413 2.786123 2.113453 0.000000 11 H 2.647228 2.752574 3.555239 2.437600 1.074252 12 H 3.174045 2.647345 2.843643 3.058661 1.072923 13 C 3.531264 4.127797 2.786119 2.113464 2.415793 14 H 4.070127 4.225818 2.843571 3.058675 2.703023 15 H 4.225818 5.070447 3.555276 2.437596 3.382457 16 C 2.843571 3.555276 2.943685 1.075933 1.381380 11 12 13 14 15 11 H 0.000000 12 H 1.811105 0.000000 13 C 3.382466 2.703029 0.000000 14 H 3.758949 2.547896 1.072919 0.000000 15 H 4.258239 3.758943 1.074254 1.811116 0.000000 16 C 2.132478 2.128311 1.381375 2.128311 2.132457 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.838271 0.004554 -1.268057 2 6 0 -1.059924 1.210522 0.283234 3 1 0 -1.359193 2.132494 -0.179825 4 1 0 -0.855797 1.276072 1.334518 5 6 0 -1.065892 -1.205264 0.283232 6 1 0 -0.862019 -1.271817 1.334499 7 1 0 -1.369777 -2.125732 -0.179817 8 6 0 -1.447690 0.003577 -0.265522 9 1 0 1.838271 -0.004554 1.268057 10 6 0 1.059924 -1.210522 -0.283234 11 1 0 1.359193 -2.132494 0.179825 12 1 0 0.855797 -1.276072 -1.334518 13 6 0 1.065892 1.205264 -0.283232 14 1 0 0.862019 1.271817 -1.334499 15 1 0 1.369777 2.125732 0.179817 16 6 0 1.447690 -0.003577 0.265522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620064 3.6644604 2.3307275 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7305227393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551942768 A.U. after 12 cycles Convg = 0.7402D-08 -V/T = 2.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17999 -10.17999 -10.17999 -10.17998 -10.16778 Alpha occ. eigenvalues -- -10.16778 -0.80157 -0.76085 -0.68760 -0.64031 Alpha occ. eigenvalues -- -0.55273 -0.54590 -0.47340 -0.45930 -0.43266 Alpha occ. eigenvalues -- -0.41105 -0.37454 -0.35913 -0.35668 -0.35323 Alpha occ. eigenvalues -- -0.34008 -0.22616 -0.21615 Alpha virt. eigenvalues -- 0.01131 0.02096 0.10984 0.11471 0.12759 Alpha virt. eigenvalues -- 0.13638 0.15188 0.15773 0.19421 0.19425 Alpha virt. eigenvalues -- 0.20551 0.20595 0.22902 0.31933 0.32030 Alpha virt. eigenvalues -- 0.37250 0.37292 0.50109 0.50451 0.51492 Alpha virt. eigenvalues -- 0.51638 0.56521 0.57659 0.60536 0.64432 Alpha virt. eigenvalues -- 0.64576 0.66557 0.66825 0.68882 0.72757 Alpha virt. eigenvalues -- 0.79266 0.82733 0.83625 0.86116 0.87571 Alpha virt. eigenvalues -- 0.87589 0.88441 0.90814 0.94564 0.96033 Alpha virt. eigenvalues -- 0.97332 0.98361 0.99115 1.10514 1.10610 Alpha virt. eigenvalues -- 1.17970 1.19881 1.21507 1.36437 1.39611 Alpha virt. eigenvalues -- 1.40317 1.51639 1.54609 1.55354 1.70987 Alpha virt. eigenvalues -- 1.72376 1.76705 1.78789 1.81058 1.88321 Alpha virt. eigenvalues -- 2.00488 2.00497 2.04298 2.04606 2.06937 Alpha virt. eigenvalues -- 2.08982 2.16480 2.23807 2.26889 2.29004 Alpha virt. eigenvalues -- 2.29738 2.31428 2.33836 2.52920 2.56820 Alpha virt. eigenvalues -- 2.57992 2.58096 2.77874 2.82677 2.90027 Alpha virt. eigenvalues -- 2.92564 4.17343 4.27622 4.28594 4.38942 Alpha virt. eigenvalues -- 4.40861 4.49752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.619294 -0.055331 -0.007400 0.006057 -0.055329 0.006057 2 C -0.055331 5.079558 0.363798 0.374850 -0.044853 -0.010162 3 H -0.007400 0.363798 0.571047 -0.043031 0.005600 -0.000041 4 H 0.006057 0.374850 -0.043031 0.567729 -0.010162 0.005645 5 C -0.055329 -0.044853 0.005600 -0.010162 5.079553 0.374849 6 H 0.006057 -0.010162 -0.000041 0.005645 0.374849 0.567729 7 H -0.007400 0.005600 -0.000230 -0.000041 0.363797 -0.043030 8 C 0.377744 0.571624 -0.027626 -0.034307 0.571622 -0.034307 9 H 0.000022 -0.000811 -0.000026 0.001165 -0.000810 0.001165 10 C -0.000811 -0.020179 0.000415 -0.000043 0.116054 -0.012475 11 H -0.000026 0.000415 -0.000001 -0.000030 -0.005728 -0.001221 12 H 0.001165 -0.000043 -0.000030 0.000071 -0.012473 0.001364 13 C -0.000810 0.116054 -0.005728 -0.012473 -0.020178 -0.000043 14 H 0.001165 -0.012475 -0.001221 0.001364 -0.000043 0.000071 15 H -0.000026 -0.005728 -0.000327 -0.001221 0.000415 -0.000030 16 C -0.000159 -0.026115 0.001063 -0.003900 -0.026113 -0.003900 7 8 9 10 11 12 1 H -0.007400 0.377744 0.000022 -0.000811 -0.000026 0.001165 2 C 0.005600 0.571624 -0.000811 -0.020179 0.000415 -0.000043 3 H -0.000230 -0.027626 -0.000026 0.000415 -0.000001 -0.000030 4 H -0.000041 -0.034307 0.001165 -0.000043 -0.000030 0.000071 5 C 0.363797 0.571622 -0.000810 0.116054 -0.005728 -0.012473 6 H -0.043030 -0.034307 0.001165 -0.012475 -0.001221 0.001364 7 H 0.571046 -0.027625 -0.000026 -0.005728 -0.000327 -0.001221 8 C -0.027625 4.723342 -0.000159 -0.026115 0.001063 -0.003900 9 H -0.000026 -0.000159 0.619294 -0.055331 -0.007400 0.006057 10 C -0.005728 -0.026115 -0.055331 5.079558 0.363798 0.374850 11 H -0.000327 0.001063 -0.007400 0.363798 0.571047 -0.043031 12 H -0.001221 -0.003900 0.006057 0.374850 -0.043031 0.567729 13 C 0.000415 -0.026113 -0.055329 -0.044853 0.005600 -0.010162 14 H -0.000030 -0.003900 0.006057 -0.010162 -0.000041 0.005645 15 H -0.000001 0.001063 -0.007400 0.005600 -0.000230 -0.000041 16 C 0.001063 -0.034883 0.377744 0.571624 -0.027626 -0.034307 13 14 15 16 1 H -0.000810 0.001165 -0.000026 -0.000159 2 C 0.116054 -0.012475 -0.005728 -0.026115 3 H -0.005728 -0.001221 -0.000327 0.001063 4 H -0.012473 0.001364 -0.001221 -0.003900 5 C -0.020178 -0.000043 0.000415 -0.026113 6 H -0.000043 0.000071 -0.000030 -0.003900 7 H 0.000415 -0.000030 -0.000001 0.001063 8 C -0.026113 -0.003900 0.001063 -0.034883 9 H -0.055329 0.006057 -0.007400 0.377744 10 C -0.044853 -0.010162 0.005600 0.571624 11 H 0.005600 -0.000041 -0.000230 -0.027626 12 H -0.010162 0.005645 -0.000041 -0.034307 13 C 5.079553 0.374849 0.363797 0.571622 14 H 0.374849 0.567729 -0.043030 -0.034307 15 H 0.363797 -0.043030 0.571046 -0.027625 16 C 0.571622 -0.034307 -0.027625 4.723342 Mulliken atomic charges: 1 1 H 0.115790 2 C -0.336203 3 H 0.143741 4 H 0.148328 5 C -0.336200 6 H 0.148329 7 H 0.143740 8 C -0.027525 9 H 0.115790 10 C -0.336203 11 H 0.143741 12 H 0.148328 13 C -0.336200 14 H 0.148329 15 H 0.143740 16 C -0.027525 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.044134 5 C -0.044131 8 C 0.088265 10 C -0.044134 13 C -0.044131 16 C 0.088265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.4076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7469 YY= -35.5201 ZZ= -36.0344 XY= 0.0155 XZ= 1.8464 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9797 YY= 2.2470 ZZ= 1.7327 XY= 0.0155 XZ= 1.8464 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.8045 YYYY= -312.3973 ZZZZ= -91.9979 XXXY= 0.1797 XXXZ= 16.0989 YYYX= 0.0855 YYYZ= -0.0376 ZZZX= 5.4872 ZZZY= -0.0136 XXYY= -115.5594 XXZZ= -78.7346 YYZZ= -69.5059 XXYZ= -0.0146 YYXZ= 5.0250 ZZXY= 0.0225 N-N= 2.277305227393D+02 E-N=-9.978244999434D+02 KE= 2.324566962326D+02 Symmetry AG KE= 1.147423476267D+02 Symmetry AU KE= 1.177143486060D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002850972 0.000005315 -0.009877017 2 6 0.009490235 0.002544693 -0.004609850 3 1 -0.003149886 0.008287603 -0.003189919 4 1 0.001636744 0.000906545 0.009270453 5 6 0.009463362 -0.002587880 -0.004609874 6 1 0.001630303 -0.000915612 0.009270844 7 1 -0.003186780 -0.008272435 -0.003187504 8 6 -0.006671841 0.000017190 0.003181992 9 1 0.002850972 -0.000005315 0.009877017 10 6 -0.009490235 -0.002544693 0.004609850 11 1 0.003149886 -0.008287603 0.003189919 12 1 -0.001636744 -0.000906545 -0.009270453 13 6 -0.009463362 0.002587880 0.004609874 14 1 -0.001630303 0.000915612 -0.009270844 15 1 0.003186780 0.008272435 0.003187504 16 6 0.006671841 -0.000017190 -0.003181992 ------------------------------------------------------------------- Cartesian Forces: Max 0.009877017 RMS 0.005597745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.01613 0.01616 0.01915 0.01915 Eigenvalues --- 0.02342 0.02377 0.06499 0.06506 0.07157 Eigenvalues --- 0.07860 0.08483 0.08765 0.08990 0.09017 Eigenvalues --- 0.14444 0.15845 0.16483 0.16486 0.18894 Eigenvalues --- 0.18990 0.24164 0.24204 0.37090 0.37349 Eigenvalues --- 0.48428 0.51447 0.65434 0.67958 0.88315 Eigenvalues --- 0.97844 0.99208 1.00265 1.32149 1.32336 Eigenvalues --- 1.51582 1.52055 Eigenvectors required to have negative eigenvalues: X11 X7 X6 X12 X5 1 0.25881 -0.25878 -0.25391 0.25379 -0.25348 X10 X9 X16 X8 X1 1 0.25346 0.24656 0.24651 -0.24647 -0.24642 RFO step: Lambda0=3.354650266D-03 Lambda=-5.77862429D-03. ClnCor: largest displacement from symmetrization is 1.25D-01 for atom 11. Exceeds limit of 1.00D-01 so symmetrization was rejected. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 ClnCor: largest displacement from symmetrization is 3.39D-02 for atom 11. TrRot= 0.000000 0.000000 0.000000 -1.237216 -0.004251 1.238146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.47383 -0.00285 0.00000 -0.11568 -0.11237 -3.58619 Y1 0.00861 0.00001 0.00000 0.01233 -0.00061 0.00800 Z1 -2.39628 -0.00988 0.00000 0.00742 0.00238 -2.39391 X2 -2.00297 0.00949 0.00000 -0.05402 -0.05688 -2.05985 Y2 2.28756 0.00254 0.00000 0.00540 0.00559 2.29315 Z2 0.53523 -0.00461 0.00000 -0.00372 -0.01579 0.51945 X3 -2.56850 -0.00315 0.00000 -0.07834 -0.08163 -2.65013 Y3 4.02983 0.00829 0.00000 0.01436 0.01055 4.04038 Z3 -0.33982 -0.00319 0.00000 0.01421 -0.00571 -0.34553 X4 -1.61722 0.00164 0.00000 -0.02830 -0.03404 -1.65127 Y4 2.41143 0.00091 0.00000 -0.00203 0.00654 2.41797 Z4 2.52187 0.00927 0.00000 -0.00098 -0.01297 2.50890 X5 -2.01424 0.00946 0.00000 -0.06008 -0.05867 -2.07292 Y5 -2.27762 -0.00259 0.00000 -0.00800 -0.00785 -2.28547 Z5 0.53523 -0.00461 0.00000 -0.02172 -0.01542 0.51981 X6 -1.62898 0.00163 0.00000 -0.03472 -0.03596 -1.66494 Y6 -2.40339 -0.00092 0.00000 -0.01740 -0.00888 -2.41226 Z6 2.52184 0.00927 0.00000 -0.01997 -0.01258 2.50926 X7 -2.58850 -0.00319 0.00000 -0.08895 -0.08472 -2.67322 Y7 -4.01705 -0.00827 0.00000 -0.00844 -0.01234 -4.02939 Z7 -0.33980 -0.00319 0.00000 -0.01754 -0.00508 -0.34488 X8 -2.73574 -0.00667 0.00000 -0.08208 -0.08139 -2.81712 Y8 0.00676 0.00002 0.00000 0.00381 -0.00083 0.00593 Z8 -0.50176 0.00318 0.00000 0.00229 -0.00166 -0.50342 X9 3.47383 0.00285 0.00000 0.11574 0.11237 3.58619 Y9 -0.00861 -0.00001 0.00000 0.01180 0.00061 -0.00800 Z9 2.39628 0.00988 0.00000 -0.00742 -0.00238 2.39391 X10 2.00297 -0.00949 0.00000 0.05999 0.05688 2.05985 Y10 -2.28756 -0.00254 0.00000 -0.00825 -0.00559 -2.29315 Z10 -0.53523 0.00461 0.00000 0.02173 0.01579 -0.51945 X11 2.56850 0.00315 0.00000 0.08889 0.08163 2.65013 Y11 -4.02983 -0.00829 0.00000 -0.00883 -0.01055 -4.04038 Z11 0.33982 0.00319 0.00000 0.01754 0.00571 0.34553 X12 1.61722 -0.00164 0.00000 0.03456 0.03404 1.65127 Y12 -2.41143 -0.00091 0.00000 -0.01752 -0.00654 -2.41797 Z12 -2.52187 -0.00927 0.00000 0.01998 0.01297 -2.50890 X13 2.01424 -0.00946 0.00000 0.05409 0.05867 2.07292 Y13 2.27762 0.00259 0.00000 0.00517 0.00785 2.28547 Z13 -0.53523 0.00461 0.00000 0.00370 0.01542 -0.51981 X14 1.62898 -0.00163 0.00000 0.02837 0.03596 1.66494 Y14 2.40339 0.00092 0.00000 -0.00212 0.00888 2.41226 Z14 -2.52184 -0.00927 0.00000 0.00097 0.01258 -2.50926 X15 2.58850 0.00319 0.00000 0.07843 0.08472 2.67322 Y15 4.01705 0.00827 0.00000 0.01402 0.01234 4.02939 Z15 0.33980 0.00319 0.00000 -0.01421 0.00508 0.34488 X16 2.73574 0.00667 0.00000 0.08209 0.08139 2.81712 Y16 -0.00676 -0.00002 0.00000 0.00344 0.00083 -0.00593 Z16 0.50176 -0.00318 0.00000 -0.00229 0.00166 0.50342 Item Value Threshold Converged? Maximum Force 0.009877 0.000450 NO RMS Force 0.005598 0.000300 NO Maximum Displacement 0.112366 0.001800 NO RMS Displacement 0.042613 0.001200 NO Predicted change in Energy=-4.972722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.897732 0.004232 -1.266800 2 6 0 -1.090024 1.213481 0.274879 3 1 0 -1.402389 2.138079 -0.182845 4 1 0 -0.873813 1.279533 1.327654 5 6 0 -1.096941 -1.209418 0.275072 6 1 0 -0.881046 -1.276516 1.327844 7 1 0 -1.414609 -2.132260 -0.182505 8 6 0 -1.490757 0.003140 -0.266400 9 1 0 1.897732 -0.004232 1.266800 10 6 0 1.090024 -1.213481 -0.274879 11 1 0 1.402389 -2.138079 0.182845 12 1 0 0.873813 -1.279533 -1.327654 13 6 0 1.096941 1.209418 -0.275072 14 1 0 0.881046 1.276516 -1.327844 15 1 0 1.414609 2.132260 0.182505 16 6 0 1.490757 -0.003140 0.266400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.119305 0.000000 3 H 2.444100 1.077944 0.000000 4 H 3.066920 1.076775 1.816067 0.000000 5 C 2.119336 2.422909 3.392451 2.711567 0.000000 6 H 3.066944 2.711548 3.770071 2.556059 1.076773 7 H 2.444116 3.392423 4.270356 3.770062 1.077927 8 C 1.080014 1.385097 2.138399 2.133262 1.385129 9 H 4.563415 3.375415 4.193062 3.055032 3.376991 10 C 3.375415 3.308322 4.177744 3.555262 2.255057 11 H 4.193062 4.177744 5.126990 4.262834 2.667877 12 H 3.055032 3.555262 4.262834 4.080891 2.541164 13 C 3.376991 2.255057 2.667877 2.541164 3.311577 14 H 3.056803 2.541223 2.695810 3.182956 3.558320 15 H 4.195306 2.669434 2.840597 2.697292 4.181299 16 C 3.719223 2.853187 3.627249 2.891834 2.855059 6 7 8 9 10 6 H 0.000000 7 H 1.816078 0.000000 8 C 2.133279 2.138404 0.000000 9 H 3.056803 4.195306 3.719223 0.000000 10 C 2.541223 2.669434 2.853187 2.119305 0.000000 11 H 2.695810 2.840597 3.627249 2.444100 1.077944 12 H 3.182956 2.697292 2.891834 3.066920 1.076775 13 C 3.558320 4.181299 2.855059 2.119336 2.422909 14 H 4.083579 4.266331 2.893717 3.066944 2.711548 15 H 4.266331 5.130675 3.629851 2.444116 3.392423 16 C 2.893717 3.629851 3.028753 1.080014 1.385097 11 12 13 14 15 11 H 0.000000 12 H 1.816067 0.000000 13 C 3.392451 2.711567 0.000000 14 H 3.770071 2.556059 1.076773 0.000000 15 H 4.270356 3.770062 1.077927 1.816078 0.000000 16 C 2.138399 2.133262 1.385129 2.133279 2.138404 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.897732 0.004232 -1.266800 2 6 0 -1.090024 1.213481 0.274879 3 1 0 -1.402389 2.138079 -0.182845 4 1 0 -0.873813 1.279533 1.327654 5 6 0 -1.096941 -1.209418 0.275072 6 1 0 -0.881046 -1.276516 1.327844 7 1 0 -1.414609 -2.132260 -0.182505 8 6 0 -1.490757 0.003140 -0.266400 9 1 0 1.897732 -0.004232 1.266800 10 6 0 1.090024 -1.213481 -0.274879 11 1 0 1.402389 -2.138079 0.182845 12 1 0 0.873813 -1.279533 -1.327654 13 6 0 1.096941 1.209418 -0.275072 14 1 0 0.881046 1.276516 -1.327844 15 1 0 1.414609 2.132260 0.182505 16 6 0 1.490757 -0.003140 0.266400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5490390 3.4877736 2.2499088 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3402650290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Petite list 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551652943 A.U. after 10 cycles Convg = 0.8175D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002060549 0.000002766 -0.007129479 2 6 0.008102592 0.002179061 -0.001613346 3 1 -0.001436526 0.005966769 -0.002592023 4 1 0.001533059 0.000598008 0.006312956 5 6 0.008144038 -0.002021092 -0.001604660 6 1 0.001532976 -0.000607316 0.006315487 7 1 -0.001418259 -0.005978848 -0.002619667 8 6 0.001074319 0.000011544 0.001389075 9 1 0.002060549 -0.000002766 0.007129479 10 6 -0.008102592 -0.002179061 0.001613346 11 1 0.001436526 -0.005966769 0.002592023 12 1 -0.001533059 -0.000598008 -0.006312956 13 6 -0.008144038 0.002021092 0.001604660 14 1 -0.001532976 0.000607316 -0.006315487 15 1 0.001418259 0.005978848 0.002619667 16 6 -0.001074319 -0.000011544 -0.001389075 ------------------------------------------------------------------- Cartesian Forces: Max 0.008144038 RMS 0.003970297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.00006 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.01553 0.01613 0.01616 0.01915 0.01919 Eigenvalues --- 0.02342 0.02407 0.06499 0.06507 0.07157 Eigenvalues --- 0.07929 0.08483 0.08754 0.08990 0.08992 Eigenvalues --- 0.14482 0.15845 0.16477 0.16483 0.18878 Eigenvalues --- 0.18990 0.24119 0.24204 0.37296 0.37349 Eigenvalues --- 0.48428 0.51385 0.65434 0.67878 0.88360 Eigenvalues --- 0.97844 0.99208 1.00267 1.32149 1.32346 Eigenvalues --- 1.51582 1.52087 Eigenvectors required to have negative eigenvalues: X4 X12 X6 X14 X1 1 0.37868 -0.37868 0.37124 -0.37124 -0.22937 X9 Z4 Z12 Z14 Z6 1 0.22937 -0.19269 0.19269 0.19135 -0.19135 RFO step: Lambda0=3.490037259D-03 Lambda=-4.79509369D-03. ClnCor: largest displacement from symmetrization is 4.32D-12 for atom 12. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.002078 0.004098 0.002004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.58619 -0.00206 0.00000 0.09825 0.08840 -3.49779 Y1 0.00800 0.00000 0.00000 0.00106 0.00134 0.00934 Z1 -2.39391 -0.00713 0.00000 -0.01823 -0.00392 -2.39782 X2 -2.05985 0.00810 0.00000 -0.01271 -0.01022 -2.07007 Y2 2.29315 0.00218 0.00000 0.00857 0.00872 2.30187 Z2 0.51945 -0.00161 0.00000 0.04355 0.05206 0.57150 X3 -2.65013 -0.00144 0.00000 0.00631 0.00530 -2.64483 Y3 4.04038 0.00597 0.00000 0.01024 0.01043 4.05082 Z3 -0.34553 -0.00259 0.00000 0.02193 0.03280 -0.31273 X4 -1.65127 0.00153 0.00000 -0.10119 -0.09045 -1.74172 Y4 2.41797 0.00060 0.00000 0.01030 0.01040 2.42837 Z4 2.50890 0.00631 0.00000 0.06589 0.07307 2.58198 X5 -2.07292 0.00814 0.00000 -0.00922 -0.00706 -2.07998 Y5 -2.28547 -0.00202 0.00000 -0.00432 -0.00417 -2.28964 Z5 0.51981 -0.00160 0.00000 0.04294 0.05145 0.57126 X6 -1.66494 0.00153 0.00000 -0.09779 -0.08741 -1.75234 Y6 -2.41226 -0.00061 0.00000 -0.00570 -0.00560 -2.41786 Z6 2.50926 0.00632 0.00000 0.06530 0.07248 2.58174 X7 -2.67322 -0.00142 0.00000 0.01260 0.01100 -2.66222 Y7 -4.02939 -0.00598 0.00000 -0.00675 -0.00655 -4.03594 Z7 -0.34488 -0.00262 0.00000 0.02072 0.03160 -0.31329 X8 -2.81712 0.00107 0.00000 0.03004 0.02806 -2.78906 Y8 0.00593 0.00001 0.00000 0.00159 0.00180 0.00773 Z8 -0.50342 0.00139 0.00000 0.01486 0.02629 -0.47713 X9 3.58619 0.00206 0.00000 -0.09825 -0.08840 3.49779 Y9 -0.00800 0.00000 0.00000 -0.00106 -0.00134 -0.00934 Z9 2.39391 0.00713 0.00000 0.01823 0.00392 2.39782 X10 2.05985 -0.00810 0.00000 0.01271 0.01022 2.07007 Y10 -2.29315 -0.00218 0.00000 -0.00857 -0.00872 -2.30187 Z10 -0.51945 0.00161 0.00000 -0.04355 -0.05206 -0.57150 X11 2.65013 0.00144 0.00000 -0.00631 -0.00530 2.64483 Y11 -4.04038 -0.00597 0.00000 -0.01024 -0.01043 -4.05082 Z11 0.34553 0.00259 0.00000 -0.02193 -0.03280 0.31273 X12 1.65127 -0.00153 0.00000 0.10119 0.09045 1.74172 Y12 -2.41797 -0.00060 0.00000 -0.01030 -0.01040 -2.42837 Z12 -2.50890 -0.00631 0.00000 -0.06589 -0.07307 -2.58198 X13 2.07292 -0.00814 0.00000 0.00922 0.00706 2.07998 Y13 2.28547 0.00202 0.00000 0.00432 0.00417 2.28964 Z13 -0.51981 0.00160 0.00000 -0.04294 -0.05145 -0.57126 X14 1.66494 -0.00153 0.00000 0.09779 0.08741 1.75234 Y14 2.41226 0.00061 0.00000 0.00570 0.00560 2.41786 Z14 -2.50926 -0.00632 0.00000 -0.06530 -0.07248 -2.58174 X15 2.67322 0.00142 0.00000 -0.01260 -0.01100 2.66222 Y15 4.02939 0.00598 0.00000 0.00675 0.00655 4.03594 Z15 0.34488 0.00262 0.00000 -0.02072 -0.03160 0.31329 X16 2.81712 -0.00107 0.00000 -0.03004 -0.02806 2.78906 Y16 -0.00593 -0.00001 0.00000 -0.00159 -0.00180 -0.00773 Z16 0.50342 -0.00139 0.00000 -0.01486 -0.02629 0.47713 Item Value Threshold Converged? Maximum Force 0.008144 0.000450 NO RMS Force 0.003970 0.000300 NO Maximum Displacement 0.090450 0.001800 NO RMS Displacement 0.042743 0.001200 NO Predicted change in Energy=-2.219657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.850953 0.004941 -1.268874 2 6 0 -1.095432 1.218096 0.302426 3 1 0 -1.399583 2.143600 -0.165489 4 1 0 -0.921676 1.285039 1.366322 5 6 0 -1.100679 -1.211627 0.302296 6 1 0 -0.927300 -1.279477 1.366200 7 1 0 -1.408788 -2.135728 -0.165785 8 6 0 -1.475908 0.004093 -0.252488 9 1 0 1.850953 -0.004941 1.268874 10 6 0 1.095432 -1.218096 -0.302426 11 1 0 1.399583 -2.143600 0.165489 12 1 0 0.921676 -1.285039 -1.366322 13 6 0 1.100679 1.211627 -0.302296 14 1 0 0.927300 1.279477 -1.366200 15 1 0 1.408788 2.135728 0.165785 16 6 0 1.475908 -0.004093 0.252488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.124039 0.000000 3 H 2.448480 1.080745 0.000000 4 H 3.073510 1.080068 1.819881 0.000000 5 C 2.124035 2.429728 3.400840 2.719841 0.000000 6 H 3.073512 2.719881 3.779759 2.564522 1.080072 7 H 2.448423 3.400816 4.279337 3.779719 1.080738 8 C 1.083374 1.387983 2.142635 2.137416 1.388005 9 H 4.488248 3.333320 4.152060 3.059578 3.332041 10 C 3.333320 3.331781 4.188657 3.622035 2.277857 11 H 4.152060 4.188657 5.130785 4.311126 2.671815 12 H 3.059578 3.622035 4.311126 4.179785 2.622899 13 C 3.332041 2.277857 2.671815 2.622899 3.329214 14 H 3.058203 2.622885 2.757317 3.299306 3.619692 15 H 4.150230 2.670550 2.827853 2.756089 4.185790 16 C 3.658227 2.847460 3.613272 2.941241 2.845948 6 7 8 9 10 6 H 0.000000 7 H 1.819883 0.000000 8 C 2.137446 2.142628 0.000000 9 H 3.058203 4.150230 3.658227 0.000000 10 C 2.622885 2.670550 2.847460 2.124039 0.000000 11 H 2.757317 2.827853 3.613272 2.448480 1.080745 12 H 3.299306 2.756089 2.941241 3.073510 1.080068 13 C 3.619692 4.185790 2.845948 2.124035 2.429728 14 H 4.177773 4.308355 2.939790 3.073512 2.719881 15 H 4.308355 5.127768 3.611134 2.448423 3.400816 16 C 2.939790 3.611134 2.994709 1.083374 1.387983 11 12 13 14 15 11 H 0.000000 12 H 1.819881 0.000000 13 C 3.400840 2.719841 0.000000 14 H 3.779759 2.564522 1.080072 0.000000 15 H 4.279337 3.779719 1.080738 1.819883 0.000000 16 C 2.142635 2.137416 1.388005 2.137446 2.142628 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.850953 0.004941 -1.268874 2 6 0 -1.095432 1.218096 0.302426 3 1 0 -1.399583 2.143600 -0.165489 4 1 0 -0.921676 1.285039 1.366322 5 6 0 -1.100679 -1.211627 0.302296 6 1 0 -0.927300 -1.279477 1.366200 7 1 0 -1.408788 -2.135728 -0.165785 8 6 0 -1.475908 0.004093 -0.252488 9 1 0 1.850953 -0.004941 1.268874 10 6 0 1.095432 -1.218096 -0.302426 11 1 0 1.399583 -2.143600 0.165489 12 1 0 0.921676 -1.285039 -1.366322 13 6 0 1.100679 1.211627 -0.302296 14 1 0 0.927300 1.279477 -1.366200 15 1 0 1.408788 2.135728 0.165785 16 6 0 1.475908 -0.004093 0.252488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4978885 3.4792675 2.2486339 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6904799225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Petite list 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551001521 A.U. after 11 cycles Convg = 0.1452D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000871482 0.000004580 -0.004925801 2 6 0.005917339 0.000780154 -0.005665051 3 1 -0.001166689 0.004084150 -0.001771716 4 1 0.003808061 0.000299018 0.004042679 5 6 0.005839694 -0.000902545 -0.005674271 6 1 0.003806612 -0.000318503 0.004036099 7 1 -0.001228175 -0.004076792 -0.001753418 8 6 -0.000682002 -0.000053350 0.002339139 9 1 0.000871482 -0.000004580 0.004925801 10 6 -0.005917339 -0.000780154 0.005665051 11 1 0.001166689 -0.004084150 0.001771716 12 1 -0.003808061 -0.000299018 -0.004042679 13 6 -0.005839694 0.000902545 0.005674271 14 1 -0.003806612 0.000318503 -0.004036099 15 1 0.001228175 0.004076792 0.001753418 16 6 0.000682002 0.000053350 -0.002339139 ------------------------------------------------------------------- Cartesian Forces: Max 0.005917339 RMS 0.003354054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.01447 Eigenvalues --- 0.01612 0.01616 0.01744 0.01915 0.02055 Eigenvalues --- 0.02342 0.02516 0.06499 0.06504 0.07157 Eigenvalues --- 0.07922 0.08483 0.08778 0.08990 0.09097 Eigenvalues --- 0.14464 0.15845 0.16483 0.16519 0.18896 Eigenvalues --- 0.18990 0.24204 0.24238 0.37191 0.37349 Eigenvalues --- 0.48428 0.51445 0.65434 0.67904 0.88250 Eigenvalues --- 0.97844 0.99208 1.00242 1.32149 1.32326 Eigenvalues --- 1.51582 1.52029 Eigenvectors required to have negative eigenvalues: Z15 Z7 Z11 Z3 Y9 1 0.31028 0.31028 -0.31028 -0.31028 -0.23580 Y1 Y4 Y12 Y6 Y14 1 -0.23580 0.19101 0.19101 0.19070 0.19070 RFO step: Lambda0=1.000000378D-08 Lambda=-5.68342291D-03. ClnCor: largest displacement from symmetrization is 2.43D-07 for atom 11. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 10. TrRot= 0.000000 0.000000 0.000000 -0.002546 -0.002634 0.002513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.49779 -0.00087 0.00000 -0.00229 0.00406 -3.49373 Y1 0.00934 0.00000 0.00000 0.00057 0.00067 0.01000 Z1 -2.39782 -0.00493 0.00000 -0.00716 -0.01637 -2.41419 X2 -2.07007 0.00592 0.00000 0.07359 0.07226 -1.99781 Y2 2.30187 0.00078 0.00000 0.01111 0.01117 2.31304 Z2 0.57150 -0.00567 0.00000 -0.03497 -0.04025 0.53125 X3 -2.64483 -0.00117 0.00000 0.03145 0.03247 -2.61236 Y3 4.05082 0.00408 0.00000 0.01617 0.01625 4.06707 Z3 -0.31273 -0.00177 0.00000 -0.01899 -0.02590 -0.33863 X4 -1.74172 0.00381 0.00000 0.10706 0.10043 -1.64129 Y4 2.42837 0.00030 0.00000 0.01381 0.01388 2.44225 Z4 2.58198 0.00404 0.00000 -0.03199 -0.03632 2.54566 X5 -2.07998 0.00584 0.00000 0.07505 0.07357 -2.00642 Y5 -2.28964 -0.00090 0.00000 -0.00971 -0.00964 -2.29928 Z5 0.57126 -0.00567 0.00000 -0.03527 -0.04054 0.53072 X6 -1.75234 0.00381 0.00000 0.10850 0.10171 -1.65063 Y6 -2.41786 -0.00032 0.00000 -0.01260 -0.01253 -2.43039 Z6 2.58174 0.00404 0.00000 -0.03229 -0.03661 2.54513 X7 -2.66222 -0.00123 0.00000 0.03416 0.03491 -2.62731 Y7 -4.03594 -0.00408 0.00000 -0.01486 -0.01478 -4.05072 Z7 -0.31329 -0.00175 0.00000 -0.01955 -0.02645 -0.33974 X8 -2.78906 -0.00068 0.00000 0.04428 0.04559 -2.74347 Y8 0.00773 -0.00005 0.00000 0.00058 0.00066 0.00840 Z8 -0.47713 0.00234 0.00000 -0.01480 -0.02203 -0.49916 X9 3.49779 0.00087 0.00000 0.00229 -0.00406 3.49373 Y9 -0.00934 0.00000 0.00000 -0.00057 -0.00067 -0.01000 Z9 2.39782 0.00493 0.00000 0.00716 0.01637 2.41419 X10 2.07007 -0.00592 0.00000 -0.07359 -0.07226 1.99781 Y10 -2.30187 -0.00078 0.00000 -0.01111 -0.01117 -2.31304 Z10 -0.57150 0.00567 0.00000 0.03497 0.04025 -0.53125 X11 2.64483 0.00117 0.00000 -0.03145 -0.03247 2.61236 Y11 -4.05082 -0.00408 0.00000 -0.01617 -0.01625 -4.06707 Z11 0.31273 0.00177 0.00000 0.01899 0.02590 0.33863 X12 1.74172 -0.00381 0.00000 -0.10706 -0.10043 1.64129 Y12 -2.42837 -0.00030 0.00000 -0.01381 -0.01388 -2.44225 Z12 -2.58198 -0.00404 0.00000 0.03199 0.03632 -2.54566 X13 2.07998 -0.00584 0.00000 -0.07505 -0.07357 2.00642 Y13 2.28964 0.00090 0.00000 0.00971 0.00964 2.29928 Z13 -0.57126 0.00567 0.00000 0.03527 0.04054 -0.53072 X14 1.75234 -0.00381 0.00000 -0.10850 -0.10171 1.65063 Y14 2.41786 0.00032 0.00000 0.01260 0.01253 2.43039 Z14 -2.58174 -0.00404 0.00000 0.03229 0.03661 -2.54513 X15 2.66222 0.00123 0.00000 -0.03416 -0.03491 2.62731 Y15 4.03594 0.00408 0.00000 0.01486 0.01478 4.05072 Z15 0.31329 0.00175 0.00000 0.01955 0.02645 0.33974 X16 2.78906 0.00068 0.00000 -0.04428 -0.04559 2.74347 Y16 -0.00773 0.00005 0.00000 -0.00058 -0.00066 -0.00840 Z16 0.47713 -0.00234 0.00000 0.01480 0.02203 0.49916 Item Value Threshold Converged? Maximum Force 0.005917 0.000450 NO RMS Force 0.003354 0.000300 NO Maximum Displacement 0.101709 0.001800 NO RMS Displacement 0.043074 0.001200 NO Predicted change in Energy=-2.815451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.848805 0.005294 -1.277535 2 6 0 -1.057194 1.224009 0.281127 3 1 0 -1.382400 2.152201 -0.179194 4 1 0 -0.868531 1.292383 1.347103 5 6 0 -1.061749 -1.216728 0.280846 6 1 0 -0.873477 -1.286107 1.346826 7 1 0 -1.390313 -2.143550 -0.179780 8 6 0 -1.451784 0.004443 -0.264144 9 1 0 1.848805 -0.005294 1.277535 10 6 0 1.057194 -1.224009 -0.281127 11 1 0 1.382400 -2.152201 0.179194 12 1 0 0.868531 -1.292383 -1.347103 13 6 0 1.061749 1.216728 -0.280846 14 1 0 0.873477 1.286107 -1.346826 15 1 0 1.390313 2.143550 0.179780 16 6 0 1.451784 -0.004443 0.264144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.131043 0.000000 3 H 2.456236 1.085907 0.000000 4 H 3.083222 1.084699 1.825631 0.000000 5 C 2.131044 2.440742 3.415280 2.733107 0.000000 6 H 3.083221 2.733157 3.796010 2.578494 1.084699 7 H 2.456178 3.415239 4.295758 3.795953 1.085877 8 C 1.088388 1.392969 2.150556 2.143616 1.392983 9 H 4.494532 3.308904 4.149401 3.012095 3.306401 10 C 3.308904 3.283224 4.166630 3.562552 2.192210 11 H 4.149401 4.166630 5.128395 4.277366 2.619028 12 H 3.012095 3.562552 4.277366 4.117905 2.526246 13 C 3.306401 2.192210 2.619028 2.526246 3.278178 14 H 3.009336 2.526178 2.683741 3.208096 3.557892 15 H 4.145816 2.616508 2.795868 2.681325 4.161044 16 C 3.642905 2.793627 3.588908 2.870265 2.790656 6 7 8 9 10 6 H 0.000000 7 H 1.825611 0.000000 8 C 2.143637 2.150528 0.000000 9 H 3.009336 4.145816 3.642905 0.000000 10 C 2.526178 2.616508 2.793627 2.131043 0.000000 11 H 2.683741 2.795868 3.588908 2.456236 1.085907 12 H 3.208096 2.681325 2.870265 3.083222 1.084699 13 C 3.557892 4.161044 2.790656 2.131044 2.440742 14 H 4.113865 4.271918 2.867351 3.083221 2.733157 15 H 4.271918 5.122537 3.584740 2.456178 3.415239 16 C 2.867351 3.584740 2.951250 1.088388 1.392969 11 12 13 14 15 11 H 0.000000 12 H 1.825631 0.000000 13 C 3.415280 2.733107 0.000000 14 H 3.796010 2.578494 1.084699 0.000000 15 H 4.295758 3.795953 1.085877 1.825611 0.000000 16 C 2.150556 2.143616 1.392983 2.143637 2.150528 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.848805 0.005294 -1.277535 2 6 0 -1.057194 1.224009 0.281127 3 1 0 -1.382400 2.152201 -0.179194 4 1 0 -0.868531 1.292383 1.347103 5 6 0 -1.061749 -1.216728 0.280846 6 1 0 -0.873477 -1.286107 1.346826 7 1 0 -1.390313 -2.143550 -0.179780 8 6 0 -1.451784 0.004443 -0.264144 9 1 0 1.848805 -0.005294 1.277535 10 6 0 1.057194 -1.224009 -0.281127 11 1 0 1.382400 -2.152201 0.179194 12 1 0 0.868531 -1.292383 -1.347103 13 6 0 1.061749 1.216728 -0.280846 14 1 0 0.873477 1.286107 -1.346826 15 1 0 1.390313 2.143550 0.179780 16 6 0 1.451784 -0.004443 0.264144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4792140 3.6526529 2.3066075 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2052253771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Petite list 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554041265 A.U. after 10 cycles Convg = 0.4799D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000377803 0.000002484 -0.001794972 2 6 0.006117137 -0.000262968 -0.002589690 3 1 -0.000103369 0.000988161 -0.000513851 4 1 0.000952717 0.000322615 0.001102683 5 6 0.006001790 -0.000006735 -0.002606333 6 1 0.000946767 -0.000328637 0.001096202 7 1 -0.000209310 -0.000990298 -0.000477327 8 6 -0.004793506 -0.000070842 0.001116414 9 1 -0.000377803 -0.000002484 0.001794972 10 6 -0.006117137 0.000262968 0.002589690 11 1 0.000103369 -0.000988161 0.000513851 12 1 -0.000952717 -0.000322615 -0.001102683 13 6 -0.006001790 0.000006735 0.002606333 14 1 -0.000946767 0.000328637 -0.001096202 15 1 0.000209310 0.000990298 0.000477327 16 6 0.004793506 0.000070842 -0.001116414 ------------------------------------------------------------------- Cartesian Forces: Max 0.006117137 RMS 0.002250375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00000 0.00010 0.00946 Eigenvalues --- 0.01610 0.01616 0.01651 0.01915 0.02012 Eigenvalues --- 0.02342 0.02702 0.06499 0.06506 0.07157 Eigenvalues --- 0.08281 0.08483 0.08732 0.08766 0.08990 Eigenvalues --- 0.14442 0.15845 0.16477 0.16483 0.18907 Eigenvalues --- 0.18990 0.24204 0.25889 0.34203 0.37349 Eigenvalues --- 0.48428 0.51514 0.65434 0.67988 0.88351 Eigenvalues --- 0.97844 0.99208 1.00308 1.32149 1.32389 Eigenvalues --- 1.51582 1.52089 Eigenvectors required to have negative eigenvalues: Z15 Z7 Z11 Z3 Y9 1 0.31028 0.31028 -0.31028 -0.31028 -0.23580 Y1 Y4 Y12 Y6 Y14 1 -0.23580 0.19101 0.19101 0.19070 0.19070 RFO step: Lambda0=1.000000220D-08 Lambda=-3.32238279D-03. ClnCor: largest displacement from symmetrization is 1.37D-07 for atom 11. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 ClnCor: largest displacement from symmetrization is 1.73D-18 for atom 16. TrRot= 0.000000 0.000000 0.000000 0.017684 -0.000668 -0.017644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.49373 0.00038 0.00000 0.02158 0.02319 -3.47054 Y1 0.01000 0.00000 0.00000 -0.00033 -0.00044 0.00957 Z1 -2.41419 -0.00179 0.00000 -0.00187 -0.00418 -2.41838 X2 -1.99781 0.00612 0.00000 0.08496 0.08453 -1.91328 Y2 2.31304 -0.00026 0.00000 0.00002 -0.00006 2.31298 Z2 0.53125 -0.00259 0.00000 -0.02539 -0.02664 0.50462 X3 -2.61236 -0.00010 0.00000 0.08229 0.08237 -2.52999 Y3 4.06707 0.00099 0.00000 0.00241 0.00232 4.06939 Z3 -0.33863 -0.00051 0.00000 -0.02736 -0.02900 -0.36763 X4 -1.64129 0.00095 0.00000 0.07819 0.07641 -1.56488 Y4 2.44225 0.00032 0.00000 0.01548 0.01539 2.45764 Z4 2.54566 0.00110 0.00000 -0.02135 -0.02236 2.52329 X5 -2.00642 0.00600 0.00000 0.08335 0.08310 -1.92331 Y5 -2.29928 -0.00001 0.00000 -0.00266 -0.00274 -2.30202 Z5 0.53072 -0.00261 0.00000 -0.02539 -0.02670 0.50403 X6 -1.65063 0.00095 0.00000 0.07845 0.07686 -1.57377 Y6 -2.43039 -0.00033 0.00000 -0.01703 -0.01713 -2.44752 Z6 2.54513 0.00110 0.00000 -0.02168 -0.02276 2.52237 X7 -2.62731 -0.00021 0.00000 0.07865 0.07906 -2.54825 Y7 -4.05072 -0.00099 0.00000 -0.00465 -0.00475 -4.05547 Z7 -0.33974 -0.00048 0.00000 -0.02641 -0.02816 -0.36789 X8 -2.74347 -0.00479 0.00000 0.03023 0.03057 -2.71291 Y8 0.00840 -0.00007 0.00000 -0.00096 -0.00106 0.00734 Z8 -0.49916 0.00112 0.00000 -0.00101 -0.00282 -0.50198 X9 3.49373 -0.00038 0.00000 -0.02158 -0.02319 3.47054 Y9 -0.01000 0.00000 0.00000 0.00033 0.00044 -0.00957 Z9 2.41419 0.00179 0.00000 0.00187 0.00418 2.41838 X10 1.99781 -0.00612 0.00000 -0.08496 -0.08453 1.91328 Y10 -2.31304 0.00026 0.00000 -0.00002 0.00006 -2.31298 Z10 -0.53125 0.00259 0.00000 0.02539 0.02664 -0.50462 X11 2.61236 0.00010 0.00000 -0.08229 -0.08237 2.52999 Y11 -4.06707 -0.00099 0.00000 -0.00241 -0.00232 -4.06939 Z11 0.33863 0.00051 0.00000 0.02736 0.02900 0.36763 X12 1.64129 -0.00095 0.00000 -0.07819 -0.07641 1.56488 Y12 -2.44225 -0.00032 0.00000 -0.01548 -0.01539 -2.45764 Z12 -2.54566 -0.00110 0.00000 0.02135 0.02236 -2.52329 X13 2.00642 -0.00600 0.00000 -0.08335 -0.08310 1.92331 Y13 2.29928 0.00001 0.00000 0.00266 0.00274 2.30202 Z13 -0.53072 0.00261 0.00000 0.02539 0.02670 -0.50403 X14 1.65063 -0.00095 0.00000 -0.07845 -0.07686 1.57377 Y14 2.43039 0.00033 0.00000 0.01703 0.01713 2.44752 Z14 -2.54513 -0.00110 0.00000 0.02168 0.02276 -2.52237 X15 2.62731 0.00021 0.00000 -0.07865 -0.07906 2.54825 Y15 4.05072 0.00099 0.00000 0.00465 0.00475 4.05547 Z15 0.33974 0.00048 0.00000 0.02641 0.02816 0.36789 X16 2.74347 0.00479 0.00000 -0.03023 -0.03057 2.71291 Y16 -0.00840 0.00007 0.00000 0.00096 0.00106 -0.00734 Z16 0.49916 -0.00112 0.00000 0.00101 0.00282 0.50198 Item Value Threshold Converged? Maximum Force 0.006117 0.000450 NO RMS Force 0.002250 0.000300 NO Maximum Displacement 0.084527 0.001800 NO RMS Displacement 0.043287 0.001200 NO Predicted change in Energy=-1.645384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.836532 0.005063 -1.279749 2 6 0 -1.012464 1.223975 0.267032 3 1 0 -1.338811 2.153427 -0.194541 4 1 0 -0.828097 1.300525 1.335269 5 6 0 -1.017774 -1.218178 0.266719 6 1 0 -0.832804 -1.295170 1.334782 7 1 0 -1.348477 -2.146063 -0.194680 8 6 0 -1.435609 0.003883 -0.265637 9 1 0 1.836532 -0.005063 1.279749 10 6 0 1.012464 -1.223975 -0.267032 11 1 0 1.338811 -2.153427 0.194541 12 1 0 0.828097 -1.300525 -1.335269 13 6 0 1.017774 1.218178 -0.266719 14 1 0 0.832804 1.295170 -1.334782 15 1 0 1.348477 2.146063 0.194680 16 6 0 1.435609 -0.003883 0.265637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.134799 0.000000 3 H 2.457818 1.087857 0.000000 4 H 3.087634 1.086730 1.824442 0.000000 5 C 2.135005 2.442159 3.418120 2.742561 0.000000 6 H 3.087693 2.741981 3.806270 2.595700 1.086692 7 H 2.458235 3.418076 4.299501 3.806640 1.087761 8 C 1.090488 1.396931 2.152897 2.147849 1.396933 9 H 4.476889 3.263880 4.112836 2.967809 3.262659 10 C 3.263880 3.221493 4.115896 3.511144 2.099235 11 H 4.112836 4.115896 5.086260 4.233974 2.536414 12 H 2.967809 3.511144 4.233974 4.079242 2.445482 13 C 3.262659 2.099235 2.536414 2.445482 3.219292 14 H 2.965259 2.444563 2.598589 3.144486 3.508042 15 H 4.111217 2.535650 2.715339 2.598721 4.113691 16 C 3.618731 2.738740 3.544455 2.823111 2.737445 6 7 8 9 10 6 H 0.000000 7 H 1.824607 0.000000 8 C 2.147616 2.152880 0.000000 9 H 2.965259 4.111217 3.618731 0.000000 10 C 2.444563 2.535650 2.738740 2.134799 0.000000 11 H 2.598589 2.715339 3.544455 2.457818 1.087857 12 H 3.144486 2.598721 2.823111 3.087634 1.086730 13 C 3.508042 4.113691 2.737445 2.135005 2.442159 14 H 4.075620 4.230828 2.820672 3.087693 2.741981 15 H 4.230828 5.084045 3.542875 2.458235 3.418076 16 C 2.820672 3.542875 2.919967 1.090488 1.396931 11 12 13 14 15 11 H 0.000000 12 H 1.824442 0.000000 13 C 3.418120 2.742561 0.000000 14 H 3.806270 2.595700 1.086692 0.000000 15 H 4.299501 3.806640 1.087761 1.824607 0.000000 16 C 2.152897 2.147849 1.396933 2.147616 2.152880 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.836532 0.005063 -1.279749 2 6 0 -1.012464 1.223975 0.267032 3 1 0 -1.338811 2.153427 -0.194541 4 1 0 -0.828097 1.300525 1.335269 5 6 0 -1.017774 -1.218178 0.266719 6 1 0 -0.832804 -1.295170 1.334782 7 1 0 -1.348477 -2.146063 -0.194680 8 6 0 -1.435609 0.003883 -0.265637 9 1 0 1.836532 -0.005063 1.279749 10 6 0 1.012464 -1.223975 -0.267032 11 1 0 1.338811 -2.153427 0.194541 12 1 0 0.828097 -1.300525 -1.335269 13 6 0 1.017774 1.218178 -0.266719 14 1 0 0.832804 1.295170 -1.334782 15 1 0 1.348477 2.146063 0.194680 16 6 0 1.435609 -0.003883 0.265637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4851906 3.8421767 2.3744808 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1897846036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Petite list 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555746203 A.U. after 11 cycles Convg = 0.5396D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000686714 -0.000020592 -0.000389729 2 6 0.005434828 -0.000057165 -0.000901213 3 1 -0.000671934 0.000012466 0.000242015 4 1 -0.000838785 0.000158854 0.000212537 5 6 0.005433276 0.000012291 -0.000920879 6 1 -0.000898180 -0.000199807 0.000235414 7 1 -0.000718311 -0.000061200 0.000249463 8 6 -0.005886499 -0.000007912 0.000117573 9 1 -0.000686714 0.000020592 0.000389729 10 6 -0.005434828 0.000057165 0.000901213 11 1 0.000671934 -0.000012466 -0.000242015 12 1 0.000838785 -0.000158854 -0.000212537 13 6 -0.005433276 -0.000012291 0.000920879 14 1 0.000898180 0.000199807 -0.000235414 15 1 0.000718311 0.000061200 -0.000249463 16 6 0.005886499 0.000007912 -0.000117573 ------------------------------------------------------------------- Cartesian Forces: Max 0.005886499 RMS 0.002028734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00000 0.00010 0.01077 Eigenvalues --- 0.01611 0.01616 0.01689 0.01915 0.02044 Eigenvalues --- 0.02342 0.02697 0.06499 0.06510 0.07157 Eigenvalues --- 0.08243 0.08483 0.08646 0.08758 0.08990 Eigenvalues --- 0.14412 0.15845 0.16445 0.16483 0.18919 Eigenvalues --- 0.18990 0.24204 0.26446 0.32901 0.37349 Eigenvalues --- 0.48428 0.51563 0.65434 0.68096 0.88449 Eigenvalues --- 0.97844 0.99208 1.00374 1.32149 1.32465 Eigenvalues --- 1.51582 1.52157 Eigenvectors required to have negative eigenvalues: Z15 Z7 Z11 Z3 Y9 1 0.31028 0.31028 -0.31028 -0.31028 -0.23580 Y1 Y4 Y12 Y6 Y14 1 -0.23580 0.19101 0.19101 0.19070 0.19070 RFO step: Lambda0=1.000000607D-08 Lambda=-1.55998839D-03. ClnCor: largest displacement from symmetrization is 3.97D-07 for atom 11. Linear search not attempted -- option 19 set. ClnCor: largest displacement from symmetrization is 6.94D-18 for atom 9. TrRot= 0.000000 0.000000 0.000000 -0.004939 0.000423 0.004476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.47054 0.00069 0.00000 0.03203 0.03101 -3.43953 Y1 0.00957 -0.00002 0.00000 0.00915 0.01075 0.02032 Z1 -2.41838 -0.00039 0.00000 0.00265 0.00411 -2.41427 X2 -1.91328 0.00543 0.00000 0.08357 0.08485 -1.82843 Y2 2.31298 -0.00006 0.00000 0.01434 0.01518 2.32816 Z2 0.50462 -0.00090 0.00000 -0.02059 -0.01981 0.48481 X3 -2.52999 -0.00067 0.00000 0.04751 0.04924 -2.48074 Y3 4.06939 0.00001 0.00000 0.00785 0.00900 4.07839 Z3 -0.36763 0.00024 0.00000 -0.01660 -0.01554 -0.38317 X4 -1.56488 -0.00084 0.00000 0.03176 0.03397 -1.53090 Y4 2.45764 0.00016 0.00000 0.03776 0.03847 2.49610 Z4 2.52329 0.00021 0.00000 -0.01035 -0.00969 2.51360 X5 -1.92331 0.00543 0.00000 0.10576 0.10490 -1.81841 Y5 -2.30202 0.00001 0.00000 0.01271 0.01355 -2.28847 Z5 0.50403 -0.00092 0.00000 -0.02453 -0.02376 0.48026 X6 -1.57377 -0.00090 0.00000 0.05292 0.05284 -1.52093 Y6 -2.44752 -0.00020 0.00000 -0.00984 -0.00914 -2.45665 Z6 2.52237 0.00024 0.00000 -0.01402 -0.01338 2.50899 X7 -2.54825 -0.00072 0.00000 0.08730 0.08526 -2.46299 Y7 -4.05547 -0.00006 0.00000 0.01522 0.01636 -4.03911 Z7 -0.36789 0.00025 0.00000 -0.02380 -0.02277 -0.39066 X8 -2.71291 -0.00589 0.00000 0.02272 0.02252 -2.69038 Y8 0.00734 -0.00001 0.00000 0.01103 0.01228 0.01961 Z8 -0.50198 0.00012 0.00000 0.00771 0.00884 -0.49314 X9 3.47054 -0.00069 0.00000 -0.03203 -0.03101 3.43953 Y9 -0.00957 0.00002 0.00000 -0.00915 -0.01075 -0.02032 Z9 2.41838 0.00039 0.00000 -0.00265 -0.00411 2.41427 X10 1.91328 -0.00543 0.00000 -0.08357 -0.08485 1.82843 Y10 -2.31298 0.00006 0.00000 -0.01434 -0.01518 -2.32816 Z10 -0.50462 0.00090 0.00000 0.02059 0.01981 -0.48481 X11 2.52999 0.00067 0.00000 -0.04751 -0.04924 2.48074 Y11 -4.06939 -0.00001 0.00000 -0.00785 -0.00900 -4.07839 Z11 0.36763 -0.00024 0.00000 0.01660 0.01554 0.38317 X12 1.56488 0.00084 0.00000 -0.03176 -0.03397 1.53090 Y12 -2.45764 -0.00016 0.00000 -0.03776 -0.03847 -2.49610 Z12 -2.52329 -0.00021 0.00000 0.01035 0.00969 -2.51360 X13 1.92331 -0.00543 0.00000 -0.10576 -0.10490 1.81841 Y13 2.30202 -0.00001 0.00000 -0.01271 -0.01355 2.28847 Z13 -0.50403 0.00092 0.00000 0.02453 0.02376 -0.48026 X14 1.57377 0.00090 0.00000 -0.05292 -0.05284 1.52093 Y14 2.44752 0.00020 0.00000 0.00984 0.00914 2.45665 Z14 -2.52237 -0.00024 0.00000 0.01402 0.01338 -2.50899 X15 2.54825 0.00072 0.00000 -0.08730 -0.08526 2.46299 Y15 4.05547 0.00006 0.00000 -0.01522 -0.01636 4.03911 Z15 0.36789 -0.00025 0.00000 0.02380 0.02277 0.39066 X16 2.71291 0.00589 0.00000 -0.02272 -0.02252 2.69038 Y16 -0.00734 0.00001 0.00000 -0.01103 -0.01228 -0.01961 Z16 0.50198 -0.00012 0.00000 -0.00771 -0.00884 0.49314 Item Value Threshold Converged? Maximum Force 0.005886 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.104905 0.001800 NO RMS Displacement 0.039787 0.001200 NO Predicted change in Energy=-8.393191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.820121 0.010752 -1.277576 2 6 0 -0.967562 1.232010 0.256549 3 1 0 -1.312753 2.158189 -0.202764 4 1 0 -0.810118 1.320881 1.330139 5 6 0 -0.962261 -1.211009 0.254144 6 1 0 -0.804842 -1.300005 1.327701 7 1 0 -1.303358 -2.137405 -0.206729 8 6 0 -1.423690 0.010378 -0.260957 9 1 0 1.820121 -0.010752 1.277576 10 6 0 0.967562 -1.232010 -0.256549 11 1 0 1.312753 -2.158189 0.202764 12 1 0 0.810118 -1.320881 -1.330139 13 6 0 0.962261 1.211009 -0.254144 14 1 0 0.804842 1.300005 -1.327701 15 1 0 1.303358 2.137405 0.206729 16 6 0 1.423690 -0.010378 0.260957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.138192 0.000000 3 H 2.454410 1.089924 0.000000 4 H 3.088158 1.088707 1.817559 0.000000 5 C 2.138875 2.443025 3.418055 2.755246 0.000000 6 H 3.088096 2.754078 3.815679 2.620893 1.088680 7 H 2.455267 3.417652 4.295606 3.816411 1.089478 8 C 1.091178 1.402943 2.151461 2.150692 1.403578 9 H 4.447541 3.218405 4.087861 2.948587 3.198386 10 C 3.218405 3.174803 4.086096 3.492132 1.996363 11 H 4.087861 4.086096 5.068418 4.228651 2.464849 12 H 2.948587 3.492132 4.228651 4.084258 2.379780 13 C 3.198386 1.996363 2.464849 2.379780 3.135013 14 H 2.924913 2.378211 2.546797 3.110088 3.453994 15 H 4.059795 2.445261 2.648048 2.528942 4.043161 16 C 3.590242 2.694742 3.522193 2.811637 2.671015 6 7 8 9 10 6 H 0.000000 7 H 1.817754 0.000000 8 C 2.150328 2.151835 0.000000 9 H 2.924913 4.059795 3.590242 0.000000 10 C 2.378211 2.445261 2.694742 2.138192 0.000000 11 H 2.546797 2.648048 3.522193 2.454410 1.089924 12 H 3.110088 2.528942 2.811637 3.088158 1.088707 13 C 3.453994 4.043161 2.671015 2.138875 2.443025 14 H 4.049975 4.185317 2.787012 3.088096 2.754078 15 H 4.185317 5.023935 3.489952 2.455267 3.417652 16 C 2.787012 3.489952 2.894892 1.091178 1.402943 11 12 13 14 15 11 H 0.000000 12 H 1.817559 0.000000 13 C 3.418055 2.755246 0.000000 14 H 3.815679 2.620893 1.088680 0.000000 15 H 4.295606 3.816411 1.089478 1.817754 0.000000 16 C 2.151461 2.150692 1.403578 2.150328 2.151835 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.820121 0.010752 -1.277576 2 6 0 -0.967562 1.232010 0.256549 3 1 0 -1.312753 2.158189 -0.202764 4 1 0 -0.810118 1.320881 1.330139 5 6 0 -0.962261 -1.211009 0.254144 6 1 0 -0.804842 -1.300005 1.327701 7 1 0 -1.303358 -2.137405 -0.206729 8 6 0 -1.423690 0.010378 -0.260957 9 1 0 1.820121 -0.010752 1.277576 10 6 0 0.967562 -1.232010 -0.256549 11 1 0 1.312753 -2.158189 0.202764 12 1 0 0.810118 -1.320881 -1.330139 13 6 0 0.962261 1.211009 -0.254144 14 1 0 0.804842 1.300005 -1.327701 15 1 0 1.303358 2.137405 0.206729 16 6 0 1.423690 -0.010378 0.260957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4979980 4.0432328 2.4448495 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2620065703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Petite list 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556610707 A.U. after 10 cycles Convg = 0.7119D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000435180 -0.000002268 0.000217196 2 6 0.003090227 -0.000740229 0.000560609 3 1 -0.000303274 -0.000532174 0.000424321 4 1 -0.001260742 -0.000235642 -0.000326977 5 6 0.002171165 -0.001397311 0.000316069 6 1 -0.001390390 0.000122000 -0.000356351 7 1 -0.001427431 0.000416329 0.000771486 8 6 -0.004642395 -0.000980297 -0.000742836 9 1 -0.000435180 0.000002268 -0.000217196 10 6 -0.003090227 0.000740229 -0.000560609 11 1 0.000303274 0.000532174 -0.000424321 12 1 0.001260742 0.000235642 0.000326977 13 6 -0.002171165 0.001397311 -0.000316069 14 1 0.001390390 -0.000122000 0.000356351 15 1 0.001427431 -0.000416329 -0.000771486 16 6 0.004642395 0.000980297 0.000742836 ------------------------------------------------------------------- Cartesian Forces: Max 0.004642395 RMS 0.001409307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00000 0.00023 0.01387 Eigenvalues --- 0.01616 0.01629 0.01828 0.01915 0.02065 Eigenvalues --- 0.02342 0.02712 0.06499 0.06515 0.07157 Eigenvalues --- 0.08155 0.08483 0.08658 0.08756 0.08990 Eigenvalues --- 0.14383 0.15845 0.16421 0.16483 0.18938 Eigenvalues --- 0.18990 0.24204 0.26542 0.32422 0.37349 Eigenvalues --- 0.48428 0.51644 0.65434 0.68309 0.88558 Eigenvalues --- 0.97844 0.99208 1.00492 1.32149 1.32508 Eigenvalues --- 1.51582 1.52218 Eigenvectors required to have negative eigenvalues: Z15 Z7 Z11 Z3 Y9 1 0.31028 0.31028 -0.31028 -0.31028 -0.23580 Y1 Y4 Y12 Y6 Y14 1 -0.23580 0.19101 0.19101 0.19070 0.19070 RFO step: Lambda0=1.000001125D-08 Lambda=-1.95790710D-03. ClnCor: largest displacement from symmetrization is 7.36D-07 for atom 11. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 ClnCor: largest displacement from symmetrization is 3.47D-18 for atom 9. TrRot= 0.000000 0.000000 0.000000 -0.135460 0.000446 0.137345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.43953 0.00044 0.00000 0.02049 0.01946 -3.42007 Y1 0.02032 0.00000 0.00000 -0.03591 -0.04221 -0.02189 Z1 -2.41427 0.00022 0.00000 0.00038 0.00189 -2.41238 X2 -1.82843 0.00309 0.00000 0.07481 0.07073 -1.75769 Y2 2.32816 -0.00074 0.00000 -0.05541 -0.05875 2.26941 Z2 0.48481 0.00056 0.00000 -0.01104 -0.01013 0.47468 X3 -2.48074 -0.00030 0.00000 0.10741 0.09964 -2.38111 Y3 4.07839 -0.00053 0.00000 -0.04897 -0.05342 4.02496 Z3 -0.38317 0.00042 0.00000 -0.02123 -0.01993 -0.40310 X4 -1.53090 -0.00126 0.00000 0.05197 0.04846 -1.48244 Y4 2.49610 -0.00024 0.00000 -0.04447 -0.04741 2.44869 Z4 2.51360 -0.00033 0.00000 -0.00743 -0.00662 2.50698 X5 -1.81841 0.00217 0.00000 -0.01142 -0.00678 -1.82519 Y5 -2.28847 -0.00140 0.00000 -0.05705 -0.06052 -2.34900 Z5 0.48026 0.00032 0.00000 0.00256 0.00323 0.48349 X6 -1.52093 -0.00139 0.00000 -0.02809 -0.02223 -1.54316 Y6 -2.45665 0.00012 0.00000 -0.06434 -0.06741 -2.52407 Z6 2.50899 -0.00036 0.00000 0.00509 0.00562 2.51461 X7 -2.46299 -0.00143 0.00000 -0.05005 -0.04251 -2.50550 Y7 -4.03911 0.00042 0.00000 -0.04713 -0.05183 -4.09094 Z7 -0.39066 0.00077 0.00000 0.00799 0.00885 -0.38181 X8 -2.69038 -0.00464 0.00000 0.01202 0.01185 -2.67853 Y8 0.01961 -0.00098 0.00000 -0.04572 -0.05074 -0.03113 Z8 -0.49314 -0.00074 0.00000 0.00355 0.00473 -0.48841 X9 3.43953 -0.00044 0.00000 -0.02049 -0.01946 3.42007 Y9 -0.02032 0.00000 0.00000 0.03591 0.04221 0.02189 Z9 2.41427 -0.00022 0.00000 -0.00038 -0.00189 2.41238 X10 1.82843 -0.00309 0.00000 -0.07481 -0.07073 1.75769 Y10 -2.32816 0.00074 0.00000 0.05541 0.05875 -2.26941 Z10 -0.48481 -0.00056 0.00000 0.01104 0.01013 -0.47468 X11 2.48074 0.00030 0.00000 -0.10741 -0.09964 2.38111 Y11 -4.07839 0.00053 0.00000 0.04897 0.05342 -4.02496 Z11 0.38317 -0.00042 0.00000 0.02123 0.01993 0.40310 X12 1.53090 0.00126 0.00000 -0.05197 -0.04846 1.48244 Y12 -2.49610 0.00024 0.00000 0.04447 0.04741 -2.44869 Z12 -2.51360 0.00033 0.00000 0.00743 0.00662 -2.50698 X13 1.81841 -0.00217 0.00000 0.01142 0.00678 1.82519 Y13 2.28847 0.00140 0.00000 0.05705 0.06052 2.34900 Z13 -0.48026 -0.00032 0.00000 -0.00256 -0.00323 -0.48349 X14 1.52093 0.00139 0.00000 0.02809 0.02223 1.54316 Y14 2.45665 -0.00012 0.00000 0.06434 0.06741 2.52407 Z14 -2.50899 0.00036 0.00000 -0.00509 -0.00562 -2.51461 X15 2.46299 0.00143 0.00000 0.05005 0.04251 2.50550 Y15 4.03911 -0.00042 0.00000 0.04713 0.05183 4.09094 Z15 0.39066 -0.00077 0.00000 -0.00799 -0.00885 0.38181 X16 2.69038 0.00464 0.00000 -0.01202 -0.01185 2.67853 Y16 -0.01961 0.00098 0.00000 0.04572 0.05074 0.03113 Z16 0.49314 0.00074 0.00000 -0.00355 -0.00473 0.48841 Item Value Threshold Converged? Maximum Force 0.004642 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.099638 0.001800 NO RMS Displacement 0.043127 0.001200 NO Predicted change in Energy=-6.450995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.809821 -0.011583 -1.276578 2 6 0 -0.930132 1.200921 0.251191 3 1 0 -1.260028 2.129918 -0.213313 4 1 0 -0.784474 1.295792 1.326635 5 6 0 -0.965849 -1.243036 0.255853 6 1 0 -0.816605 -1.335678 1.330676 7 1 0 -1.325854 -2.164834 -0.202047 8 6 0 -1.417418 -0.016472 -0.258453 9 1 0 1.809821 0.011583 1.276578 10 6 0 0.930132 -1.200921 -0.251191 11 1 0 1.260028 -2.129918 0.213313 12 1 0 0.784474 -1.295792 -1.326635 13 6 0 0.965849 1.243036 -0.255853 14 1 0 0.816605 1.335678 -1.330676 15 1 0 1.325854 2.164834 0.202047 16 6 0 1.417418 0.016472 0.258453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.139649 0.000000 3 H 2.453331 1.089785 0.000000 4 H 3.088249 1.089402 1.814761 0.000000 5 C 2.139418 2.444223 3.418110 2.761362 0.000000 6 H 3.088281 2.759078 3.819802 2.631669 1.089083 7 H 2.454655 3.419113 4.295272 3.821766 1.090408 8 C 1.091138 1.406851 2.152626 2.152942 1.404594 9 H 4.429554 3.158051 4.016353 2.895180 3.212521 10 C 3.158051 3.079256 3.986568 3.415111 1.963061 11 H 4.016353 3.986568 4.967786 4.141855 2.396434 12 H 2.895180 3.415111 4.141855 4.027127 2.360229 13 C 3.212521 1.963061 2.396434 2.360229 3.189648 14 H 2.952313 2.360413 2.488317 3.102636 3.513400 15 H 4.093359 2.453776 2.619261 2.544291 4.107113 16 C 3.573818 2.629441 3.443535 2.761521 2.695612 6 7 8 9 10 6 H 0.000000 7 H 1.815510 0.000000 8 C 2.150956 2.151053 0.000000 9 H 2.952313 4.093359 3.573818 0.000000 10 C 2.360413 2.453776 2.629441 2.139649 0.000000 11 H 2.488317 2.619261 3.443535 2.453331 1.089785 12 H 3.102636 2.544291 2.761521 3.088249 1.089402 13 C 3.513400 4.107113 2.695612 2.139418 2.444223 14 H 4.109296 4.256468 2.822911 3.088281 2.759078 15 H 4.256468 5.093219 3.534925 2.454655 3.419113 16 C 2.822911 3.534925 2.881765 1.091138 1.406851 11 12 13 14 15 11 H 0.000000 12 H 1.814761 0.000000 13 C 3.418110 2.761362 0.000000 14 H 3.819802 2.631669 1.089083 0.000000 15 H 4.295272 3.821766 1.090408 1.815510 0.000000 16 C 2.152626 2.152942 1.404594 2.150956 2.151053 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.809821 -0.011583 -1.276578 2 6 0 -0.930132 1.200921 0.251191 3 1 0 -1.260028 2.129918 -0.213313 4 1 0 -0.784474 1.295792 1.326635 5 6 0 -0.965849 -1.243036 0.255853 6 1 0 -0.816605 -1.335678 1.330676 7 1 0 -1.325854 -2.164834 -0.202047 8 6 0 -1.417418 -0.016472 -0.258453 9 1 0 1.809821 0.011583 1.276578 10 6 0 0.930132 -1.200921 -0.251191 11 1 0 1.260028 -2.129918 0.213313 12 1 0 0.784474 -1.295792 -1.326635 13 6 0 0.965849 1.243036 -0.255853 14 1 0 0.816605 1.335678 -1.330676 15 1 0 1.325854 2.164834 0.202047 16 6 0 1.417418 0.016472 0.258453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5277053 4.0933656 2.4701540 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0069283343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Petite list 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=19757853. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555963425 A.U. after 10 cycles Convg = 0.4165D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000289977 -0.000174046 0.000262150 2 6 0.000079459 0.003639142 0.000055201 3 1 -0.002982988 -0.000577881 0.001274408 4 1 -0.001436289 -0.000369435 -0.000598462 5 6 0.002959259 0.003290226 0.000797615 6 1 -0.001335162 0.000276688 -0.000275111 7 1 0.000414371 0.000535550 0.000174222 8 6 -0.004909797 0.003275454 -0.000722714 9 1 -0.000289977 0.000174046 -0.000262150 10 6 -0.000079459 -0.003639142 -0.000055201 11 1 0.002982988 0.000577881 -0.001274408 12 1 0.001436289 0.000369435 0.000598462 13 6 -0.002959259 -0.003290226 -0.000797615 14 1 0.001335162 -0.000276688 0.000275111 15 1 -0.000414371 -0.000535550 -0.000174222 16 6 0.004909797 -0.003275454 0.000722714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004909797 RMS 0.001880264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00000 0.01378 0.01449 Eigenvalues --- 0.01616 0.01780 0.01915 0.02062 0.02342 Eigenvalues --- 0.02691 0.03026 0.06499 0.06562 0.07157 Eigenvalues --- 0.08161 0.08483 0.08655 0.08775 0.08990 Eigenvalues --- 0.14375 0.15845 0.16416 0.16483 0.18955 Eigenvalues --- 0.18990 0.24204 0.26521 0.32376 0.37349 Eigenvalues --- 0.48428 0.51681 0.65434 0.68373 0.88592 Eigenvalues --- 0.97844 0.99208 1.00525 1.32149 1.32509 Eigenvalues --- 1.51582 1.52227 Eigenvectors required to have negative eigenvalues: Z15 Z7 Z11 Z3 Y9 1 0.31028 0.31028 -0.31028 -0.31028 -0.23580 Y1 Y4 Y12 Y14 Y6 1 -0.23580 0.19101 0.19101 0.19070 0.19070 RFO step: Lambda0=1.000000192D-08 Lambda=-1.78753058D-03. ClnCor: largest displacement from symmetrization is 1.13D-07 for atom 11. Linear search not attempted -- option 19 set. ClnCor: largest displacement from symmetrization is 1.73D-18 for atom 16. TrRot= 0.000000 0.000000 0.000000 1.337251 0.000274 -1.338844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.42007 0.00029 0.00000 -0.00620 -0.00635 -3.42641 Y1 -0.02189 -0.00017 0.00000 0.02188 0.02669 0.00480 Z1 -2.41238 0.00026 0.00000 -0.00133 -0.00112 -2.41350 X2 -1.75769 0.00008 0.00000 -0.03076 -0.02705 -1.78474 Y2 2.26941 0.00364 0.00000 0.04210 0.04508 2.31449 Z2 0.47468 0.00006 0.00000 0.00104 0.00053 0.47521 X3 -2.38111 -0.00298 0.00000 -0.07894 -0.07250 -2.45360 Y3 4.02496 -0.00058 0.00000 0.03397 0.03778 4.06275 Z3 -0.40310 0.00127 0.00000 0.02130 0.02038 -0.38273 X4 -1.48244 -0.00144 0.00000 -0.02385 -0.01973 -1.50218 Y4 2.44869 -0.00037 0.00000 0.03095 0.03401 2.48270 Z4 2.50698 -0.00060 0.00000 -0.00107 -0.00164 2.50534 X5 -1.82519 0.00296 0.00000 0.03364 0.03000 -1.79519 Y5 -2.34900 0.00329 0.00000 0.04637 0.04935 -2.29964 Z5 0.48349 0.00080 0.00000 -0.00462 -0.00390 0.47960 X6 -1.54316 -0.00134 0.00000 0.00314 -0.00066 -1.54382 Y6 -2.52407 0.00028 0.00000 0.03878 0.04191 -2.48216 Z6 2.51461 -0.00028 0.00000 0.00000 0.00076 2.51538 X7 -2.50550 0.00041 0.00000 0.05851 0.05203 -2.45347 Y7 -4.09094 0.00054 0.00000 0.03967 0.04347 -4.04748 Z7 -0.38181 0.00017 0.00000 -0.00943 -0.00820 -0.39001 X8 -2.67853 -0.00491 0.00000 -0.01333 -0.01335 -2.69188 Y8 -0.03113 0.00328 0.00000 0.03618 0.04034 0.00921 Z8 -0.48841 -0.00072 0.00000 0.00041 0.00058 -0.48782 X9 3.42007 -0.00029 0.00000 0.00620 0.00635 3.42641 Y9 0.02189 0.00017 0.00000 -0.02188 -0.02669 -0.00480 Z9 2.41238 -0.00026 0.00000 0.00133 0.00112 2.41350 X10 1.75769 -0.00008 0.00000 0.03076 0.02705 1.78474 Y10 -2.26941 -0.00364 0.00000 -0.04210 -0.04508 -2.31449 Z10 -0.47468 -0.00006 0.00000 -0.00104 -0.00053 -0.47521 X11 2.38111 0.00298 0.00000 0.07894 0.07250 2.45360 Y11 -4.02496 0.00058 0.00000 -0.03397 -0.03778 -4.06275 Z11 0.40310 -0.00127 0.00000 -0.02130 -0.02038 0.38273 X12 1.48244 0.00144 0.00000 0.02385 0.01973 1.50218 Y12 -2.44869 0.00037 0.00000 -0.03095 -0.03401 -2.48270 Z12 -2.50698 0.00060 0.00000 0.00107 0.00164 -2.50534 X13 1.82519 -0.00296 0.00000 -0.03364 -0.03000 1.79519 Y13 2.34900 -0.00329 0.00000 -0.04637 -0.04935 2.29964 Z13 -0.48349 -0.00080 0.00000 0.00462 0.00390 -0.47960 X14 1.54316 0.00134 0.00000 -0.00314 0.00066 1.54382 Y14 2.52407 -0.00028 0.00000 -0.03878 -0.04191 2.48216 Z14 -2.51461 0.00028 0.00000 0.00000 -0.00076 -2.51538 X15 2.50550 -0.00041 0.00000 -0.05851 -0.05203 2.45347 Y15 4.09094 -0.00054 0.00000 -0.03967 -0.04347 4.04748 Z15 0.38181 -0.00017 0.00000 0.00943 0.00820 0.39001 X16 2.67853 0.00491 0.00000 0.01333 0.01335 2.69188 Y16 0.03113 -0.00328 0.00000 -0.03618 -0.04034 -0.00921 Z16 0.48841 0.00072 0.00000 -0.00041 -0.00058 0.48782 Item Value Threshold Converged? Maximum Force 0.004910 0.000450 NO RMS Force 0.001880 0.000300 NO Maximum Displacement 0.072496 0.001800 NO RMS Displacement 0.031453 0.001200 NO Predicted change in Energy=-9.363449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.813179 0.002541 -1.277169 2 6 0 -0.944444 1.224774 0.251472 3 1 0 -1.298391 2.149912 -0.202530 4 1 0 -0.794917 1.313790 1.325768 5 6 0 -0.949973 -1.216919 0.253791 6 1 0 -0.816955 -1.313501 1.331080 7 1 0 -1.298320 -2.141832 -0.206386 8 6 0 -1.424480 0.004874 -0.258146 9 1 0 1.813179 -0.002541 1.277169 10 6 0 0.944444 -1.224774 -0.251472 11 1 0 1.298391 -2.149912 0.202530 12 1 0 0.794917 -1.313790 -1.325768 13 6 0 0.949973 1.216919 -0.253791 14 1 0 0.816955 1.313501 -1.331080 15 1 0 1.298320 2.141832 0.206386 16 6 0 1.424480 -0.004874 0.258146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.141332 0.000000 3 H 2.455822 1.089622 0.000000 4 H 3.087316 1.088299 1.813362 0.000000 5 C 2.139169 2.441701 3.415432 2.752757 0.000000 6 H 3.086648 2.761277 3.818242 2.627389 1.089759 7 H 2.451528 3.415977 4.291746 3.813428 1.090216 8 C 1.090643 1.406521 2.149460 2.149045 1.407130 9 H 4.435668 3.187921 4.062565 2.921858 3.187010 10 C 3.187921 3.133869 4.052309 3.457944 1.960656 11 H 4.062565 4.052309 5.039428 4.200099 2.434799 12 H 2.921858 3.457944 4.200099 4.057388 2.355639 13 C 3.187010 1.960656 2.434799 2.355639 3.129058 14 H 2.939239 2.369572 2.539270 3.107567 3.469420 15 H 4.056961 2.423431 2.628723 2.514023 4.042064 16 C 3.583250 2.669060 3.502763 2.793639 2.665914 6 7 8 9 10 6 H 0.000000 7 H 1.811531 0.000000 8 C 2.152403 2.151033 0.000000 9 H 2.939239 4.056961 3.583250 0.000000 10 C 2.369572 2.423431 2.669060 2.141332 0.000000 11 H 2.539270 2.628723 3.502763 2.455822 1.089622 12 H 3.107567 2.514023 2.793639 3.087316 1.088299 13 C 3.469420 4.042064 2.665914 2.139169 2.441701 14 H 4.081409 4.204599 2.808509 3.086648 2.761277 15 H 4.204599 5.026201 3.492279 2.451528 3.415977 16 C 2.808509 3.492279 2.895379 1.090643 1.406521 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 C 3.415432 2.752757 0.000000 14 H 3.818242 2.627389 1.089759 0.000000 15 H 4.291746 3.813428 1.090216 1.811531 0.000000 16 C 2.149460 2.149045 1.407130 2.152403 2.151033 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.813179 0.002541 -1.277169 2 6 0 -0.944444 1.224774 0.251472 3 1 0 -1.298391 2.149912 -0.202530 4 1 0 -0.794917 1.313790 1.325768 5 6 0 -0.949973 -1.216919 0.253791 6 1 0 -0.816955 -1.313501 1.331080 7 1 0 -1.298320 -2.141832 -0.206386 8 6 0 -1.424480 0.004874 -0.258146 9 1 0 1.813179 -0.002541 1.277169 10 6 0 0.944444 -1.224774 -0.251472 11 1 0 1.298391 -2.149912 0.202530 12 1 0 0.794917 -1.313790 -1.325768 13 6 0 0.949973 1.216919 -0.253791 14 1 0 0.816955 1.313501 -1.331080 15 1 0 1.298320 2.141832 0.206386 16 6 0 1.424480 -0.004874 0.258146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5011312 4.1073534 2.4666208 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8920086367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Petite list 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=19758145. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556825817 A.U. after 10 cycles Convg = 0.4712D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000079971 0.000292998 0.000046941 2 6 0.001141023 -0.000528780 0.000011227 3 1 -0.000477185 0.000019313 0.000327631 4 1 -0.001307771 -0.000111635 0.000254874 5 6 0.000683113 -0.000984761 0.000706953 6 1 -0.000430784 0.000678369 -0.000694747 7 1 -0.001152380 0.000502837 0.000470483 8 6 -0.002020946 -0.000775276 -0.000421938 9 1 0.000079971 -0.000292998 -0.000046941 10 6 -0.001141023 0.000528780 -0.000011227 11 1 0.000477185 -0.000019313 -0.000327631 12 1 0.001307771 0.000111635 -0.000254874 13 6 -0.000683113 0.000984761 -0.000706953 14 1 0.000430784 -0.000678369 0.000694747 15 1 0.001152380 -0.000502837 -0.000470483 16 6 0.002020946 0.000775276 0.000421938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020946 RMS 0.000750814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00000 0.01352 0.01535 Eigenvalues --- 0.01616 0.01915 0.01998 0.02048 0.02342 Eigenvalues --- 0.02681 0.03280 0.06499 0.06587 0.07157 Eigenvalues --- 0.07973 0.08483 0.08677 0.08786 0.08990 Eigenvalues --- 0.14386 0.15845 0.16389 0.16483 0.18966 Eigenvalues --- 0.18990 0.24204 0.26107 0.31856 0.37349 Eigenvalues --- 0.48428 0.51691 0.65434 0.68380 0.88612 Eigenvalues --- 0.97844 0.99208 1.00546 1.32149 1.32427 Eigenvalues --- 1.51582 1.52231 Eigenvectors required to have negative eigenvalues: Z7 Z15 Z11 Z3 Y9 1 0.31028 0.31028 -0.31028 -0.31028 -0.23580 Y1 Y4 Y12 Y14 Y6 1 -0.23580 0.19101 0.19101 0.19070 0.19070 RFO step: Lambda0=1.000000163D-08 Lambda=-1.84105416D-04. ClnCor: largest displacement from symmetrization is 1.04D-07 for atom 15. Linear search not attempted -- option 19 set. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.556743 -0.000370 -0.556592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.42641 -0.00008 0.00000 -0.00876 -0.00800 -3.43442 Y1 0.00480 0.00029 0.00000 0.00451 0.00447 0.00927 Z1 -2.41350 0.00005 0.00000 -0.00155 -0.00263 -2.41613 X2 -1.78474 0.00114 0.00000 -0.00714 -0.00764 -1.79238 Y2 2.31449 -0.00053 0.00000 -0.00222 -0.00258 2.31191 Z2 0.47521 0.00001 0.00000 0.00223 0.00212 0.47733 X3 -2.45360 -0.00048 0.00000 -0.00467 -0.00517 -2.45877 Y3 4.06275 0.00002 0.00000 -0.00009 -0.00039 4.06236 Z3 -0.38273 0.00033 0.00000 0.00264 0.00266 -0.38006 X4 -1.50218 -0.00131 0.00000 -0.03006 -0.03122 -1.53340 Y4 2.48270 -0.00011 0.00000 -0.00288 -0.00361 2.47910 Z4 2.50534 0.00025 0.00000 0.00711 0.00712 2.51245 X5 -1.79519 0.00068 0.00000 -0.00679 -0.00659 -1.80178 Y5 -2.29964 -0.00098 0.00000 -0.00096 -0.00133 -2.30097 Z5 0.47960 0.00071 0.00000 -0.00169 -0.00270 0.47689 X6 -1.54382 -0.00043 0.00000 0.01506 0.01465 -1.52917 Y6 -2.48216 0.00068 0.00000 0.01268 0.01196 -2.47019 Z6 2.51538 -0.00069 0.00000 -0.00643 -0.00739 2.50799 X7 -2.45347 -0.00115 0.00000 -0.03059 -0.02986 -2.48333 Y7 -4.04748 0.00050 0.00000 0.00043 0.00013 -4.04735 Z7 -0.39001 0.00047 0.00000 0.01359 0.01202 -0.37799 X8 -2.69188 -0.00202 0.00000 -0.00325 -0.00310 -2.69497 Y8 0.00921 -0.00078 0.00000 -0.00122 -0.00154 0.00768 Z8 -0.48782 -0.00042 0.00000 -0.00344 -0.00428 -0.49211 X9 3.42641 0.00008 0.00000 0.00876 0.00800 3.43442 Y9 -0.00480 -0.00029 0.00000 -0.00451 -0.00447 -0.00927 Z9 2.41350 -0.00005 0.00000 0.00155 0.00263 2.41613 X10 1.78474 -0.00114 0.00000 0.00714 0.00764 1.79238 Y10 -2.31449 0.00053 0.00000 0.00222 0.00258 -2.31191 Z10 -0.47521 -0.00001 0.00000 -0.00223 -0.00212 -0.47733 X11 2.45360 0.00048 0.00000 0.00467 0.00517 2.45877 Y11 -4.06275 -0.00002 0.00000 0.00009 0.00039 -4.06236 Z11 0.38273 -0.00033 0.00000 -0.00264 -0.00266 0.38006 X12 1.50218 0.00131 0.00000 0.03006 0.03122 1.53340 Y12 -2.48270 0.00011 0.00000 0.00288 0.00361 -2.47910 Z12 -2.50534 -0.00025 0.00000 -0.00711 -0.00712 -2.51245 X13 1.79519 -0.00068 0.00000 0.00679 0.00659 1.80178 Y13 2.29964 0.00098 0.00000 0.00096 0.00133 2.30097 Z13 -0.47960 -0.00071 0.00000 0.00169 0.00270 -0.47689 X14 1.54382 0.00043 0.00000 -0.01506 -0.01465 1.52917 Y14 2.48216 -0.00068 0.00000 -0.01268 -0.01196 2.47019 Z14 -2.51538 0.00069 0.00000 0.00643 0.00739 -2.50799 X15 2.45347 0.00115 0.00000 0.03059 0.02986 2.48333 Y15 4.04748 -0.00050 0.00000 -0.00043 -0.00013 4.04735 Z15 0.39001 -0.00047 0.00000 -0.01359 -0.01202 0.37799 X16 2.69188 0.00202 0.00000 0.00325 0.00310 2.69497 Y16 -0.00921 0.00078 0.00000 0.00122 0.00154 -0.00768 Z16 0.48782 0.00042 0.00000 0.00344 0.00428 0.49211 Item Value Threshold Converged? Maximum Force 0.002021 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.031220 0.001800 NO RMS Displacement 0.010731 0.001200 NO Predicted change in Energy=-9.252955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.817415 0.004905 -1.278559 2 6 0 -0.948487 1.223409 0.252595 3 1 0 -1.301124 2.149707 -0.201120 4 1 0 -0.811438 1.311882 1.329534 5 6 0 -0.953461 -1.217621 0.252360 6 1 0 -0.809203 -1.307171 1.327170 7 1 0 -1.314120 -2.141764 -0.200025 8 6 0 -1.426118 0.004062 -0.260412 9 1 0 1.817415 -0.004905 1.278559 10 6 0 0.948487 -1.223409 -0.252595 11 1 0 1.301124 -2.149707 0.201120 12 1 0 0.811438 -1.311882 -1.329534 13 6 0 0.953461 1.217621 -0.252360 14 1 0 0.809203 1.307171 -1.327170 15 1 0 1.314120 2.141764 0.200025 16 6 0 1.426118 -0.004062 0.260412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.141079 0.000000 3 H 2.455118 1.090063 0.000000 4 H 3.085827 1.089223 1.812359 0.000000 5 C 2.141192 2.441035 3.415467 2.752973 0.000000 6 H 3.086723 2.752807 3.811517 2.619055 1.088138 7 H 2.454533 3.415105 4.291491 3.810500 1.090306 8 C 1.090751 1.406455 2.150101 2.148523 1.406716 9 H 4.444203 3.195556 4.069041 2.940646 3.193982 10 C 3.195556 3.136981 4.054789 3.468165 1.967847 11 H 4.069041 4.054789 5.041672 4.209375 2.440198 12 H 2.940646 3.468165 4.209375 4.072899 2.371949 13 C 3.193982 1.967847 2.440198 2.371949 3.133928 14 H 2.932129 2.364772 2.536008 3.112005 3.460705 15 H 4.069261 2.442443 2.645842 2.546073 4.053410 16 C 3.590128 2.673106 3.505650 2.807381 2.671178 6 7 8 9 10 6 H 0.000000 7 H 1.812129 0.000000 8 C 2.149496 2.149595 0.000000 9 H 2.932129 4.069261 3.590128 0.000000 10 C 2.364772 2.442443 2.673106 2.141079 0.000000 11 H 2.536008 2.645842 3.505650 2.455118 1.090063 12 H 3.112005 2.546073 2.807381 3.085827 1.089223 13 C 3.460705 4.053410 2.671178 2.141192 2.441035 14 H 4.061963 4.204058 2.798701 3.086723 2.752807 15 H 4.204058 5.041458 3.505806 2.454533 3.415105 16 C 2.798701 3.505806 2.899410 1.090751 1.406455 11 12 13 14 15 11 H 0.000000 12 H 1.812359 0.000000 13 C 3.415467 2.752973 0.000000 14 H 3.811517 2.619055 1.088138 0.000000 15 H 4.291491 3.810500 1.090306 1.812129 0.000000 16 C 2.150101 2.148523 1.406716 2.149496 2.149595 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.817415 0.004905 -1.278559 2 6 0 -0.948487 1.223409 0.252595 3 1 0 -1.301124 2.149707 -0.201120 4 1 0 -0.811438 1.311882 1.329534 5 6 0 -0.953461 -1.217621 0.252360 6 1 0 -0.809203 -1.307171 1.327170 7 1 0 -1.314120 -2.141764 -0.200025 8 6 0 -1.426118 0.004062 -0.260412 9 1 0 1.817415 -0.004905 1.278559 10 6 0 0.948487 -1.223409 -0.252595 11 1 0 1.301124 -2.149707 0.201120 12 1 0 0.811438 -1.311882 -1.329534 13 6 0 0.953461 1.217621 -0.252360 14 1 0 0.809203 1.307171 -1.327170 15 1 0 1.314120 2.141764 0.200025 16 6 0 1.426118 -0.004062 0.260412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5034976 4.0862577 2.4603097 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6918408332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Petite list 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556926723 A.U. after 10 cycles Convg = 0.4184D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000041714 -0.000046235 0.000104547 2 6 0.000742849 0.000320539 0.000740250 3 1 -0.000389973 -0.000291978 0.000215816 4 1 -0.000386029 -0.000267068 -0.000424612 5 6 0.000658340 -0.000345454 -0.000328408 6 1 -0.000821432 0.000318690 0.000311167 7 1 -0.000162729 0.000352865 0.000301457 8 6 -0.001799894 -0.000154184 -0.000329871 9 1 -0.000041714 0.000046235 -0.000104547 10 6 -0.000742849 -0.000320539 -0.000740250 11 1 0.000389973 0.000291978 -0.000215816 12 1 0.000386029 0.000267068 0.000424612 13 6 -0.000658340 0.000345454 0.000328408 14 1 0.000821432 -0.000318690 -0.000311167 15 1 0.000162729 -0.000352865 -0.000301457 16 6 0.001799894 0.000154184 0.000329871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799894 RMS 0.000541976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00000 0.01440 0.01616 Eigenvalues --- 0.01689 0.01817 0.01915 0.02033 0.02342 Eigenvalues --- 0.02811 0.03302 0.06499 0.06578 0.07135 Eigenvalues --- 0.07157 0.08483 0.08685 0.08788 0.08990 Eigenvalues --- 0.14405 0.15845 0.16294 0.16483 0.18968 Eigenvalues --- 0.18990 0.24204 0.24330 0.30928 0.37349 Eigenvalues --- 0.48428 0.51709 0.65434 0.68394 0.88635 Eigenvalues --- 0.97844 0.99208 1.00554 1.32129 1.32149 Eigenvalues --- 1.51582 1.52232 Eigenvectors required to have negative eigenvalues: Z7 Z15 Z11 Z3 Y9 1 0.31028 0.31028 -0.31028 -0.31028 -0.23580 Y1 Y4 Y12 Y14 Y6 1 -0.23580 0.19101 0.19101 0.19070 0.19070 RFO step: Lambda0=1.000000292D-08 Lambda=-6.61354004D-05. ClnCor: largest displacement from symmetrization is 1.89D-07 for atom 11. Linear search not attempted -- option 19 set. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000021 -0.000051 0.000021 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.43442 0.00004 0.00000 -0.00285 -0.00273 -3.43715 Y1 0.00927 -0.00005 0.00000 -0.00108 -0.00122 0.00805 Z1 -2.41613 0.00010 0.00000 -0.00272 -0.00289 -2.41902 X2 -1.79238 0.00074 0.00000 0.00002 -0.00010 -1.79248 Y2 2.31191 0.00032 0.00000 -0.00277 -0.00285 2.30906 Z2 0.47733 0.00074 0.00000 0.00078 0.00069 0.47802 X3 -2.45877 -0.00039 0.00000 -0.00650 -0.00665 -2.46542 Y3 4.06236 -0.00029 0.00000 -0.00139 -0.00149 4.06087 Z3 -0.38006 0.00022 0.00000 0.00881 0.00869 -0.37137 X4 -1.53340 -0.00039 0.00000 0.00042 0.00019 -1.53321 Y4 2.47910 -0.00027 0.00000 -0.01016 -0.01023 2.46887 Z4 2.51245 -0.00042 0.00000 -0.00002 -0.00010 2.51236 X5 -1.80178 0.00066 0.00000 -0.00080 -0.00073 -1.80251 Y5 -2.30097 -0.00035 0.00000 0.00139 0.00132 -2.29965 Z5 0.47689 -0.00033 0.00000 0.00058 0.00048 0.47738 X6 -1.52917 -0.00082 0.00000 -0.01582 -0.01584 -1.54502 Y6 -2.47019 0.00032 0.00000 0.00953 0.00946 -2.46073 Z6 2.50799 0.00031 0.00000 0.00448 0.00440 2.51239 X7 -2.48333 -0.00016 0.00000 -0.00062 -0.00044 -2.48376 Y7 -4.04735 0.00035 0.00000 -0.00046 -0.00056 -4.04791 Z7 -0.37799 0.00030 0.00000 0.00611 0.00599 -0.37201 X8 -2.69497 -0.00180 0.00000 -0.00412 -0.00409 -2.69907 Y8 0.00768 -0.00015 0.00000 -0.00083 -0.00094 0.00674 Z8 -0.49211 -0.00033 0.00000 -0.00232 -0.00246 -0.49456 X9 3.43442 -0.00004 0.00000 0.00285 0.00273 3.43715 Y9 -0.00927 0.00005 0.00000 0.00108 0.00122 -0.00805 Z9 2.41613 -0.00010 0.00000 0.00272 0.00289 2.41902 X10 1.79238 -0.00074 0.00000 -0.00002 0.00010 1.79248 Y10 -2.31191 -0.00032 0.00000 0.00277 0.00285 -2.30906 Z10 -0.47733 -0.00074 0.00000 -0.00078 -0.00069 -0.47802 X11 2.45877 0.00039 0.00000 0.00650 0.00665 2.46542 Y11 -4.06236 0.00029 0.00000 0.00139 0.00149 -4.06087 Z11 0.38006 -0.00022 0.00000 -0.00881 -0.00869 0.37137 X12 1.53340 0.00039 0.00000 -0.00042 -0.00019 1.53321 Y12 -2.47910 0.00027 0.00000 0.01016 0.01023 -2.46887 Z12 -2.51245 0.00042 0.00000 0.00002 0.00010 -2.51236 X13 1.80178 -0.00066 0.00000 0.00080 0.00073 1.80251 Y13 2.30097 0.00035 0.00000 -0.00139 -0.00132 2.29965 Z13 -0.47689 0.00033 0.00000 -0.00058 -0.00048 -0.47738 X14 1.52917 0.00082 0.00000 0.01582 0.01584 1.54502 Y14 2.47019 -0.00032 0.00000 -0.00953 -0.00946 2.46073 Z14 -2.50799 -0.00031 0.00000 -0.00448 -0.00440 -2.51239 X15 2.48333 0.00016 0.00000 0.00062 0.00044 2.48376 Y15 4.04735 -0.00035 0.00000 0.00046 0.00056 4.04791 Z15 0.37799 -0.00030 0.00000 -0.00611 -0.00599 0.37201 X16 2.69497 0.00180 0.00000 0.00412 0.00409 2.69907 Y16 -0.00768 0.00015 0.00000 0.00083 0.00094 -0.00674 Z16 0.49211 0.00033 0.00000 0.00232 0.00246 0.49456 Item Value Threshold Converged? Maximum Force 0.001800 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.015843 0.001800 NO RMS Displacement 0.005303 0.001200 NO Predicted change in Energy=-3.311478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.818860 0.004258 -1.280090 2 6 0 -0.948540 1.221903 0.252958 3 1 0 -1.304645 2.148920 -0.196522 4 1 0 -0.811340 1.306470 1.329483 5 6 0 -0.953848 -1.216925 0.252616 6 1 0 -0.817587 -1.302162 1.329498 7 1 0 -1.314351 -2.142062 -0.196857 8 6 0 -1.428285 0.003565 -0.261712 9 1 0 1.818860 -0.004258 1.280090 10 6 0 0.948540 -1.221903 -0.252958 11 1 0 1.304645 -2.148920 0.196522 12 1 0 0.811340 -1.306470 -1.329483 13 6 0 0.953848 1.216925 -0.252616 14 1 0 0.817587 1.302162 -1.329498 15 1 0 1.314351 2.142062 0.196857 16 6 0 1.428285 -0.003565 0.261712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.142511 0.000000 3 H 2.457257 1.090048 0.000000 4 H 3.085567 1.088522 1.811563 0.000000 5 C 2.142130 2.438833 3.413751 2.747266 0.000000 6 H 3.085325 2.747179 3.804725 2.608640 1.088809 7 H 2.456545 3.413563 4.290993 3.804617 1.089894 8 C 1.090707 1.406908 2.149903 2.147111 1.406847 9 H 4.448326 3.196400 4.070975 2.939115 3.195962 10 C 3.196400 3.134812 4.054931 3.463230 1.968428 11 H 4.070975 4.054931 5.043243 4.207221 2.443880 12 H 2.939115 3.463230 4.207221 4.065789 2.372118 13 C 3.195962 1.968428 2.443880 2.372118 3.133398 14 H 2.939022 2.372722 2.550392 3.118268 3.462205 15 H 4.070454 2.443463 2.648383 2.549434 4.053471 16 C 3.594602 2.674162 3.508856 2.805751 2.673365 6 7 8 9 10 6 H 0.000000 7 H 1.811620 0.000000 8 C 2.147050 2.149629 0.000000 9 H 2.939022 4.070454 3.594602 0.000000 10 C 2.372722 2.443463 2.674162 2.142511 0.000000 11 H 2.550392 2.648383 3.508856 2.457257 1.090048 12 H 3.118268 2.549434 2.805751 3.085567 1.088522 13 C 3.462205 4.053471 2.673365 2.142130 2.438833 14 H 4.065287 4.206033 2.805434 3.085325 2.747179 15 H 4.206033 5.041707 3.507921 2.456545 3.413563 16 C 2.805434 3.507921 2.904137 1.090707 1.406908 11 12 13 14 15 11 H 0.000000 12 H 1.811563 0.000000 13 C 3.413751 2.747266 0.000000 14 H 3.804725 2.608640 1.088809 0.000000 15 H 4.290993 3.804617 1.089894 1.811620 0.000000 16 C 2.149903 2.147111 1.406847 2.147050 2.149629 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.818860 0.004258 -1.280090 2 6 0 -0.948540 1.221903 0.252958 3 1 0 -1.304645 2.148920 -0.196522 4 1 0 -0.811340 1.306470 1.329483 5 6 0 -0.953848 -1.216925 0.252616 6 1 0 -0.817587 -1.302162 1.329498 7 1 0 -1.314351 -2.142062 -0.196857 8 6 0 -1.428285 0.003565 -0.261712 9 1 0 1.818860 -0.004258 1.280090 10 6 0 0.948540 -1.221903 -0.252958 11 1 0 1.304645 -2.148920 0.196522 12 1 0 0.811340 -1.306470 -1.329483 13 6 0 0.953848 1.216925 -0.252616 14 1 0 0.817587 1.302162 -1.329498 15 1 0 1.314351 2.142062 0.196857 16 6 0 1.428285 -0.003565 0.261712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5095062 4.0775976 2.4598614 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6567374077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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=19758159. SCF Done: E(RB3LYP) = -234.556971330 A.U. after 8 cycles Convg = 0.1909D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000065303 0.000038905 0.000087134 2 6 0.000378270 0.000230495 -0.000064456 3 1 -0.000137271 -0.000188558 0.000105054 4 1 -0.000228458 -0.000163845 0.000034679 5 6 0.000367945 -0.000284036 0.000238911 6 1 -0.000208618 0.000156535 -0.000151617 7 1 -0.000177530 0.000096884 0.000069891 8 6 -0.001070134 0.000010464 -0.000246196 9 1 -0.000065303 -0.000038905 -0.000087134 10 6 -0.000378270 -0.000230495 0.000064456 11 1 0.000137271 0.000188558 -0.000105054 12 1 0.000228458 0.000163845 -0.000034679 13 6 -0.000367945 0.000284036 -0.000238911 14 1 0.000208618 -0.000156535 0.000151617 15 1 0.000177530 -0.000096884 -0.000069891 16 6 0.001070134 -0.000010464 0.000246196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070134 RMS 0.000286884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00000 0.01453 0.01561 Eigenvalues --- 0.01616 0.01723 0.01915 0.02053 0.02342 Eigenvalues --- 0.02826 0.03501 0.06449 0.06499 0.06589 Eigenvalues --- 0.07157 0.08483 0.08697 0.08800 0.08990 Eigenvalues --- 0.14417 0.15845 0.16189 0.16483 0.18968 Eigenvalues --- 0.18990 0.22464 0.24204 0.30361 0.37349 Eigenvalues --- 0.48428 0.51704 0.65434 0.68408 0.88659 Eigenvalues --- 0.97844 0.99208 1.00554 1.31835 1.32149 Eigenvalues --- 1.51582 1.52234 Eigenvectors required to have negative eigenvalues: Z7 Z15 Z11 Z3 Y9 1 0.31028 0.31028 -0.31028 -0.31028 -0.23580 Y1 Y12 Y4 Y6 Y14 1 -0.23580 0.19101 0.19101 0.19070 0.19070 RFO step: Lambda0=1.000000518D-08 Lambda=-2.27760105D-05. ClnCor: largest displacement from symmetrization is 3.33D-07 for atom 11. Linear search not attempted -- option 19 set. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.037225 -0.000177 0.037231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.43715 0.00007 0.00000 -0.00487 -0.00444 -3.44159 Y1 0.00805 0.00004 0.00000 0.00044 0.00041 0.00845 Z1 -2.41902 0.00009 0.00000 -0.00251 -0.00311 -2.42213 X2 -1.79248 0.00038 0.00000 0.00098 0.00088 -1.79160 Y2 2.30906 0.00023 0.00000 -0.00225 -0.00226 2.30680 Z2 0.47802 -0.00006 0.00000 -0.00100 -0.00133 0.47670 X3 -2.46542 -0.00014 0.00000 -0.00219 -0.00215 -2.46757 Y3 4.06087 -0.00019 0.00000 -0.00060 -0.00062 4.06025 Z3 -0.37137 0.00011 0.00000 0.00563 0.00517 -0.36621 X4 -1.53321 -0.00023 0.00000 -0.00390 -0.00436 -1.53757 Y4 2.46887 -0.00016 0.00000 -0.00965 -0.00965 2.45922 Z4 2.51236 0.00003 0.00000 0.00028 -0.00001 2.51235 X5 -1.80251 0.00037 0.00000 0.00008 0.00001 -1.80250 Y5 -2.29965 -0.00028 0.00000 0.00130 0.00130 -2.29836 Z5 0.47738 0.00024 0.00000 -0.00072 -0.00102 0.47635 X6 -1.54502 -0.00021 0.00000 -0.00267 -0.00310 -1.54812 Y6 -2.46073 0.00016 0.00000 0.00899 0.00899 -2.45174 Z6 2.51239 -0.00015 0.00000 -0.00026 -0.00051 2.51187 X7 -2.48376 -0.00018 0.00000 -0.00378 -0.00369 -2.48746 Y7 -4.04791 0.00010 0.00000 -0.00058 -0.00059 -4.04850 Z7 -0.37201 0.00007 0.00000 0.00633 0.00592 -0.36609 X8 -2.69907 -0.00107 0.00000 -0.00494 -0.00485 -2.70392 Y8 0.00674 0.00001 0.00000 -0.00028 -0.00030 0.00644 Z8 -0.49456 -0.00025 0.00000 -0.00275 -0.00322 -0.49779 X9 3.43715 -0.00007 0.00000 0.00487 0.00444 3.44159 Y9 -0.00805 -0.00004 0.00000 -0.00044 -0.00041 -0.00845 Z9 2.41902 -0.00009 0.00000 0.00251 0.00311 2.42213 X10 1.79248 -0.00038 0.00000 -0.00098 -0.00088 1.79160 Y10 -2.30906 -0.00023 0.00000 0.00225 0.00226 -2.30680 Z10 -0.47802 0.00006 0.00000 0.00100 0.00133 -0.47670 X11 2.46542 0.00014 0.00000 0.00219 0.00215 2.46757 Y11 -4.06087 0.00019 0.00000 0.00060 0.00062 -4.06025 Z11 0.37137 -0.00011 0.00000 -0.00563 -0.00517 0.36621 X12 1.53321 0.00023 0.00000 0.00390 0.00436 1.53757 Y12 -2.46887 0.00016 0.00000 0.00965 0.00965 -2.45922 Z12 -2.51236 -0.00003 0.00000 -0.00028 0.00001 -2.51235 X13 1.80251 -0.00037 0.00000 -0.00008 -0.00001 1.80250 Y13 2.29965 0.00028 0.00000 -0.00130 -0.00130 2.29836 Z13 -0.47738 -0.00024 0.00000 0.00072 0.00102 -0.47635 X14 1.54502 0.00021 0.00000 0.00267 0.00310 1.54812 Y14 2.46073 -0.00016 0.00000 -0.00899 -0.00899 2.45174 Z14 -2.51239 0.00015 0.00000 0.00026 0.00051 -2.51187 X15 2.48376 0.00018 0.00000 0.00378 0.00369 2.48746 Y15 4.04791 -0.00010 0.00000 0.00058 0.00059 4.04850 Z15 0.37201 -0.00007 0.00000 -0.00633 -0.00592 0.36609 X16 2.69907 0.00107 0.00000 0.00494 0.00485 2.70392 Y16 -0.00674 -0.00001 0.00000 0.00028 0.00030 -0.00644 Z16 0.49456 0.00025 0.00000 0.00275 0.00322 0.49779 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.009647 0.001800 NO RMS Displacement 0.003859 0.001200 NO Predicted change in Energy=-1.139919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.821212 0.004472 -1.281738 2 6 0 -0.948074 1.220707 0.252256 3 1 0 -1.305781 2.148591 -0.193787 4 1 0 -0.813646 1.301365 1.329477 5 6 0 -0.953841 -1.216238 0.252074 6 1 0 -0.819228 -1.297403 1.329226 7 1 0 -1.316305 -2.142376 -0.193726 8 6 0 -1.430850 0.003406 -0.263419 9 1 0 1.821212 -0.004472 1.281738 10 6 0 0.948074 -1.220707 -0.252256 11 1 0 1.305781 -2.148591 0.193787 12 1 0 0.813646 -1.301365 -1.329477 13 6 0 0.953841 1.216238 -0.252074 14 1 0 0.819228 1.297403 -1.329226 15 1 0 1.316305 2.142376 0.193726 16 6 0 1.430850 -0.003406 0.263419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.143533 0.000000 3 H 2.458974 1.089898 0.000000 4 H 3.084730 1.088568 1.811166 0.000000 5 C 2.143606 2.436952 3.412438 2.742039 0.000000 6 H 3.084799 2.741778 3.798840 2.598775 1.088561 7 H 2.459199 3.412451 4.290981 3.798970 1.089885 8 C 1.090576 1.407415 2.149956 2.145450 1.407410 9 H 4.454070 3.198412 4.073198 2.941082 3.198359 10 C 3.198412 3.132158 4.054066 3.459246 1.967651 11 H 4.073198 4.054066 5.043436 4.205230 2.445112 12 H 2.941082 3.459246 4.205230 4.061074 2.373302 13 C 3.198359 1.967651 2.445112 2.373302 3.132150 14 H 2.940382 2.372830 2.555270 3.120095 3.458710 15 H 4.073283 2.445467 2.650573 2.556153 4.054289 16 C 3.600483 2.675418 3.511307 2.806541 2.675415 6 7 8 9 10 6 H 0.000000 7 H 1.811201 0.000000 8 C 2.145391 2.149967 0.000000 9 H 2.940382 4.073283 3.600483 0.000000 10 C 2.372830 2.445467 2.675418 2.143533 0.000000 11 H 2.555270 2.650573 3.511307 2.458974 1.089898 12 H 3.120095 2.556153 2.806541 3.084730 1.088568 13 C 3.458710 4.054289 2.675415 2.143606 2.436952 14 H 4.060163 4.204990 2.805927 3.084799 2.741778 15 H 4.204990 5.043794 3.511558 2.459199 3.412451 16 C 2.805927 3.511558 2.909800 1.090576 1.407415 11 12 13 14 15 11 H 0.000000 12 H 1.811166 0.000000 13 C 3.412438 2.742039 0.000000 14 H 3.798840 2.598775 1.088561 0.000000 15 H 4.290981 3.798970 1.089885 1.811201 0.000000 16 C 2.149956 2.145450 1.407410 2.145391 2.149967 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.821212 0.004472 -1.281738 2 6 0 -0.948074 1.220707 0.252256 3 1 0 -1.305781 2.148591 -0.193787 4 1 0 -0.813646 1.301365 1.329477 5 6 0 -0.953841 -1.216238 0.252074 6 1 0 -0.819228 -1.297403 1.329226 7 1 0 -1.316305 -2.142376 -0.193726 8 6 0 -1.430850 0.003406 -0.263419 9 1 0 1.821212 -0.004472 1.281738 10 6 0 0.948074 -1.220707 -0.252256 11 1 0 1.305781 -2.148591 0.193787 12 1 0 0.813646 -1.301365 -1.329477 13 6 0 0.953841 1.216238 -0.252074 14 1 0 0.819228 1.297403 -1.329226 15 1 0 1.316305 2.142376 0.193726 16 6 0 1.430850 -0.003406 0.263419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155770 4.0707098 2.4594222 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6350223792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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=19758159. SCF Done: E(RB3LYP) = -234.556982858 A.U. after 8 cycles Convg = 0.1516D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000039216 -0.000008547 0.000028441 2 6 0.000038838 0.000115690 0.000058919 3 1 -0.000022111 -0.000039104 -0.000017341 4 1 -0.000027603 -0.000013204 0.000006952 5 6 0.000063671 -0.000086391 0.000061663 6 1 -0.000062609 0.000002596 0.000014836 7 1 -0.000002290 0.000028905 -0.000028271 8 6 -0.000107571 0.000011461 -0.000030583 9 1 -0.000039216 0.000008547 -0.000028441 10 6 -0.000038838 -0.000115690 -0.000058919 11 1 0.000022111 0.000039104 0.000017341 12 1 0.000027603 0.000013204 -0.000006952 13 6 -0.000063671 0.000086391 -0.000061663 14 1 0.000062609 -0.000002596 -0.000014836 15 1 0.000002290 -0.000028905 0.000028271 16 6 0.000107571 -0.000011461 0.000030583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115690 RMS 0.000049088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00000 0.01515 0.01616 Eigenvalues --- 0.01692 0.01915 0.01931 0.02112 0.02342 Eigenvalues --- 0.02916 0.03697 0.06346 0.06499 0.06591 Eigenvalues --- 0.07157 0.08483 0.08718 0.08811 0.08990 Eigenvalues --- 0.14424 0.15845 0.16164 0.16483 0.18969 Eigenvalues --- 0.18990 0.21975 0.24204 0.30165 0.37349 Eigenvalues --- 0.48428 0.51691 0.65434 0.68418 0.88667 Eigenvalues --- 0.97844 0.99208 1.00563 1.31739 1.32149 Eigenvalues --- 1.51582 1.52235 Eigenvectors required to have negative eigenvalues: Z15 Z7 Z3 Z11 Y9 1 0.31028 0.31028 -0.31028 -0.31028 -0.23580 Y1 Y4 Y12 Y14 Y6 1 -0.23580 0.19101 0.19101 0.19070 0.19070 RFO step: Lambda0=1.000000151D-08 Lambda=-6.62518269D-07. ClnCor: largest displacement from symmetrization is 9.23D-08 for atom 11. Linear search not attempted -- option 19 set. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.062464 0.000084 -0.062467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.44159 0.00004 0.00000 0.00168 0.00148 -3.44012 Y1 0.00845 -0.00001 0.00000 -0.00011 -0.00012 0.00833 Z1 -2.42213 0.00003 0.00000 0.00015 0.00044 -2.42169 X2 -1.79160 0.00004 0.00000 0.00020 0.00024 -1.79136 Y2 2.30680 0.00012 0.00000 0.00028 0.00028 2.30709 Z2 0.47670 0.00006 0.00000 0.00046 0.00060 0.47730 X3 -2.46757 -0.00002 0.00000 -0.00019 -0.00021 -2.46778 Y3 4.06025 -0.00004 0.00000 -0.00019 -0.00018 4.06007 Z3 -0.36621 -0.00002 0.00000 -0.00006 0.00013 -0.36608 X4 -1.53757 -0.00003 0.00000 -0.00094 -0.00072 -1.53829 Y4 2.45922 -0.00001 0.00000 0.00048 0.00049 2.45972 Z4 2.51235 0.00001 0.00000 0.00069 0.00081 2.51316 X5 -1.80250 0.00006 0.00000 0.00028 0.00031 -1.80219 Y5 -2.29836 -0.00009 0.00000 -0.00013 -0.00012 -2.29848 Z5 0.47635 0.00006 0.00000 0.00056 0.00073 0.47708 X6 -1.54812 -0.00006 0.00000 -0.00175 -0.00154 -1.54966 Y6 -2.45174 0.00000 0.00000 -0.00063 -0.00061 -2.45235 Z6 2.51187 0.00001 0.00000 0.00091 0.00105 2.51293 X7 -2.48746 0.00000 0.00000 0.00034 0.00030 -2.48716 Y7 -4.04850 0.00003 0.00000 0.00030 0.00031 -4.04819 Z7 -0.36609 -0.00003 0.00000 -0.00031 -0.00009 -0.36617 X8 -2.70392 -0.00011 0.00000 0.00025 0.00021 -2.70370 Y8 0.00644 0.00001 0.00000 0.00005 0.00005 0.00649 Z8 -0.49779 -0.00003 0.00000 0.00061 0.00083 -0.49695 X9 3.44159 -0.00004 0.00000 -0.00168 -0.00148 3.44012 Y9 -0.00845 0.00001 0.00000 0.00011 0.00012 -0.00833 Z9 2.42213 -0.00003 0.00000 -0.00015 -0.00044 2.42169 X10 1.79160 -0.00004 0.00000 -0.00020 -0.00024 1.79136 Y10 -2.30680 -0.00012 0.00000 -0.00028 -0.00028 -2.30709 Z10 -0.47670 -0.00006 0.00000 -0.00046 -0.00060 -0.47730 X11 2.46757 0.00002 0.00000 0.00019 0.00021 2.46778 Y11 -4.06025 0.00004 0.00000 0.00019 0.00018 -4.06007 Z11 0.36621 0.00002 0.00000 0.00006 -0.00013 0.36608 X12 1.53757 0.00003 0.00000 0.00094 0.00072 1.53829 Y12 -2.45922 0.00001 0.00000 -0.00048 -0.00049 -2.45972 Z12 -2.51235 -0.00001 0.00000 -0.00069 -0.00081 -2.51316 X13 1.80250 -0.00006 0.00000 -0.00028 -0.00031 1.80219 Y13 2.29836 0.00009 0.00000 0.00013 0.00012 2.29848 Z13 -0.47635 -0.00006 0.00000 -0.00056 -0.00073 -0.47708 X14 1.54812 0.00006 0.00000 0.00175 0.00154 1.54966 Y14 2.45174 0.00000 0.00000 0.00063 0.00061 2.45235 Z14 -2.51187 -0.00001 0.00000 -0.00091 -0.00105 -2.51293 X15 2.48746 0.00000 0.00000 -0.00034 -0.00030 2.48716 Y15 4.04850 -0.00003 0.00000 -0.00030 -0.00031 4.04819 Z15 0.36609 0.00003 0.00000 0.00031 0.00009 0.36617 X16 2.70392 0.00011 0.00000 -0.00025 -0.00021 2.70370 Y16 -0.00644 -0.00001 0.00000 -0.00005 -0.00005 -0.00649 Z16 0.49779 0.00003 0.00000 -0.00061 -0.00083 0.49695 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001543 0.001800 YES RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-3.220993D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.821212 0.004472 -1.281738 2 6 0 -0.948074 1.220707 0.252256 3 1 0 -1.305781 2.148591 -0.193787 4 1 0 -0.813646 1.301365 1.329477 5 6 0 -0.953841 -1.216238 0.252074 6 1 0 -0.819228 -1.297403 1.329226 7 1 0 -1.316305 -2.142376 -0.193726 8 6 0 -1.430850 0.003406 -0.263419 9 1 0 1.821212 -0.004472 1.281738 10 6 0 0.948074 -1.220707 -0.252256 11 1 0 1.305781 -2.148591 0.193787 12 1 0 0.813646 -1.301365 -1.329477 13 6 0 0.953841 1.216238 -0.252074 14 1 0 0.819228 1.297403 -1.329226 15 1 0 1.316305 2.142376 0.193726 16 6 0 1.430850 -0.003406 0.263419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.143533 0.000000 3 H 2.458974 1.089898 0.000000 4 H 3.084730 1.088568 1.811166 0.000000 5 C 2.143606 2.436952 3.412438 2.742039 0.000000 6 H 3.084799 2.741778 3.798840 2.598775 1.088561 7 H 2.459199 3.412451 4.290981 3.798970 1.089885 8 C 1.090576 1.407415 2.149956 2.145450 1.407410 9 H 4.454070 3.198412 4.073198 2.941082 3.198359 10 C 3.198412 3.132158 4.054066 3.459246 1.967651 11 H 4.073198 4.054066 5.043436 4.205230 2.445112 12 H 2.941082 3.459246 4.205230 4.061074 2.373302 13 C 3.198359 1.967651 2.445112 2.373302 3.132150 14 H 2.940382 2.372830 2.555270 3.120095 3.458710 15 H 4.073283 2.445467 2.650573 2.556153 4.054289 16 C 3.600483 2.675418 3.511307 2.806541 2.675415 6 7 8 9 10 6 H 0.000000 7 H 1.811201 0.000000 8 C 2.145391 2.149967 0.000000 9 H 2.940382 4.073283 3.600483 0.000000 10 C 2.372830 2.445467 2.675418 2.143533 0.000000 11 H 2.555270 2.650573 3.511307 2.458974 1.089898 12 H 3.120095 2.556153 2.806541 3.084730 1.088568 13 C 3.458710 4.054289 2.675415 2.143606 2.436952 14 H 4.060163 4.204990 2.805927 3.084799 2.741778 15 H 4.204990 5.043794 3.511558 2.459199 3.412451 16 C 2.805927 3.511558 2.909800 1.090576 1.407415 11 12 13 14 15 11 H 0.000000 12 H 1.811166 0.000000 13 C 3.412438 2.742039 0.000000 14 H 3.798840 2.598775 1.088561 0.000000 15 H 4.290981 3.798970 1.089885 1.811201 0.000000 16 C 2.149956 2.145450 1.407410 2.145391 2.149967 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.821212 0.004472 -1.281738 2 6 0 -0.948074 1.220707 0.252256 3 1 0 -1.305781 2.148591 -0.193787 4 1 0 -0.813646 1.301365 1.329477 5 6 0 -0.953841 -1.216238 0.252074 6 1 0 -0.819228 -1.297403 1.329226 7 1 0 -1.316305 -2.142376 -0.193726 8 6 0 -1.430850 0.003406 -0.263419 9 1 0 1.821212 -0.004472 1.281738 10 6 0 0.948074 -1.220707 -0.252256 11 1 0 1.305781 -2.148591 0.193787 12 1 0 0.813646 -1.301365 -1.329477 13 6 0 0.953841 1.216238 -0.252074 14 1 0 0.819228 1.297403 -1.329226 15 1 0 1.316305 2.142376 0.193726 16 6 0 1.430850 -0.003406 0.263419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155770 4.0707098 2.4594222 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18652 -10.18652 -10.16938 Alpha occ. eigenvalues -- -10.16937 -0.80658 -0.74818 -0.69941 -0.62955 Alpha occ. eigenvalues -- -0.55620 -0.54155 -0.46978 -0.44895 -0.43222 Alpha occ. eigenvalues -- -0.40026 -0.37179 -0.36417 -0.35741 -0.34743 Alpha occ. eigenvalues -- -0.33450 -0.26406 -0.19351 Alpha virt. eigenvalues -- -0.01117 0.06351 0.10947 0.11179 0.13036 Alpha virt. eigenvalues -- 0.14658 0.15197 0.15424 0.18916 0.19156 Alpha virt. eigenvalues -- 0.19788 0.19924 0.22328 0.30428 0.31677 Alpha virt. eigenvalues -- 0.35243 0.35284 0.50256 0.51129 0.51630 Alpha virt. eigenvalues -- 0.52409 0.57506 0.57630 0.60935 0.62550 Alpha virt. eigenvalues -- 0.63423 0.64905 0.66893 0.74329 0.74747 Alpha virt. eigenvalues -- 0.79552 0.80640 0.81035 0.83924 0.85957 Alpha virt. eigenvalues -- 0.86132 0.87824 0.90597 0.93801 0.94171 Alpha virt. eigenvalues -- 0.94262 0.96057 0.97662 1.04819 1.16479 Alpha virt. eigenvalues -- 1.17963 1.22295 1.24494 1.37528 1.39589 Alpha virt. eigenvalues -- 1.40553 1.52927 1.56368 1.58501 1.71495 Alpha virt. eigenvalues -- 1.73384 1.74577 1.80037 1.80961 1.89198 Alpha virt. eigenvalues -- 1.95376 2.01542 2.04012 2.08474 2.08590 Alpha virt. eigenvalues -- 2.09141 2.24265 2.24544 2.26402 2.27483 Alpha virt. eigenvalues -- 2.28706 2.29590 2.30995 2.47297 2.51669 Alpha virt. eigenvalues -- 2.58662 2.59407 2.76213 2.79177 2.81347 Alpha virt. eigenvalues -- 2.84735 4.14473 4.25299 4.26649 4.42180 Alpha virt. eigenvalues -- 4.42277 4.50728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.616888 -0.053269 -0.007262 0.005617 -0.053265 0.005617 2 C -0.053269 5.092216 0.359564 0.375416 -0.047580 -0.008060 3 H -0.007262 0.359564 0.577380 -0.041739 0.005477 -0.000121 4 H 0.005617 0.375416 -0.041739 0.575606 -0.008065 0.004815 5 C -0.053265 -0.047580 0.005477 -0.008065 5.092138 0.375413 6 H 0.005617 -0.008060 -0.000121 0.004815 0.375413 0.575639 7 H -0.007256 0.005476 -0.000204 -0.000121 0.359571 -0.041733 8 C 0.377858 0.552899 -0.028086 -0.033073 0.552905 -0.033085 9 H 0.000026 -0.001123 -0.000048 0.001523 -0.001122 0.001525 10 C -0.001123 -0.021675 0.000565 -0.000152 0.148731 -0.023456 11 H -0.000048 0.000565 -0.000002 -0.000044 -0.009393 -0.002093 12 H 0.001523 -0.000152 -0.000044 0.000066 -0.023429 0.002415 13 C -0.001122 0.148731 -0.009393 -0.023429 -0.021662 -0.000152 14 H 0.001525 -0.023456 -0.002093 0.002415 -0.000152 0.000066 15 H -0.000048 -0.009384 -0.000790 -0.002089 0.000565 -0.000044 16 C -0.000543 -0.040054 0.002173 -0.007672 -0.040052 -0.007676 7 8 9 10 11 12 1 H -0.007256 0.377858 0.000026 -0.001123 -0.000048 0.001523 2 C 0.005476 0.552899 -0.001123 -0.021675 0.000565 -0.000152 3 H -0.000204 -0.028086 -0.000048 0.000565 -0.000002 -0.000044 4 H -0.000121 -0.033073 0.001523 -0.000152 -0.000044 0.000066 5 C 0.359571 0.552905 -0.001122 0.148731 -0.009393 -0.023429 6 H -0.041733 -0.033085 0.001525 -0.023456 -0.002093 0.002415 7 H 0.577339 -0.028081 -0.000048 -0.009384 -0.000790 -0.002089 8 C -0.028081 4.831350 -0.000543 -0.040054 0.002173 -0.007672 9 H -0.000048 -0.000543 0.616888 -0.053269 -0.007262 0.005617 10 C -0.009384 -0.040054 -0.053269 5.092216 0.359564 0.375416 11 H -0.000790 0.002173 -0.007262 0.359564 0.577380 -0.041739 12 H -0.002089 -0.007672 0.005617 0.375416 -0.041739 0.575606 13 C 0.000565 -0.040052 -0.053265 -0.047580 0.005477 -0.008065 14 H -0.000044 -0.007676 0.005617 -0.008060 -0.000121 0.004815 15 H -0.000002 0.002171 -0.007256 0.005476 -0.000204 -0.000121 16 C 0.002171 -0.055233 0.377858 0.552899 -0.028086 -0.033073 13 14 15 16 1 H -0.001122 0.001525 -0.000048 -0.000543 2 C 0.148731 -0.023456 -0.009384 -0.040054 3 H -0.009393 -0.002093 -0.000790 0.002173 4 H -0.023429 0.002415 -0.002089 -0.007672 5 C -0.021662 -0.000152 0.000565 -0.040052 6 H -0.000152 0.000066 -0.000044 -0.007676 7 H 0.000565 -0.000044 -0.000002 0.002171 8 C -0.040052 -0.007676 0.002171 -0.055233 9 H -0.053265 0.005617 -0.007256 0.377858 10 C -0.047580 -0.008060 0.005476 0.552899 11 H 0.005477 -0.000121 -0.000204 -0.028086 12 H -0.008065 0.004815 -0.000121 -0.033073 13 C 5.092138 0.375413 0.359571 0.552905 14 H 0.375413 0.575639 -0.041733 -0.033085 15 H 0.359571 -0.041733 0.577339 -0.028081 16 C 0.552905 -0.033085 -0.028081 4.831350 Mulliken atomic charges: 1 1 H 0.114883 2 C -0.330114 3 H 0.144625 4 H 0.150926 5 C -0.330081 6 H 0.150930 7 H 0.144631 8 C -0.045800 9 H 0.114883 10 C -0.330114 11 H 0.144625 12 H 0.150926 13 C -0.330081 14 H 0.150930 15 H 0.144631 16 C -0.045800 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.034563 5 C -0.034520 8 C 0.069083 10 C -0.034563 13 C -0.034520 16 C 0.069083 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4028 YY= -35.5108 ZZ= -36.3797 XY= 0.0170 XZ= 1.6616 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3050 YY= 2.5870 ZZ= 1.7181 XY= 0.0170 XZ= 1.6616 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0831 YYYY= -319.7247 ZZZZ= -91.2858 XXXY= 0.1313 XXXZ= 9.8563 YYYX= 0.0439 YYYZ= -0.0305 ZZZX= 1.1396 ZZZY= -0.0080 XXYY= -111.4192 XXZZ= -73.0782 YYZZ= -70.6141 XXYZ= -0.0084 YYXZ= 3.2241 ZZXY= 0.0026 N-N= 2.306350223792D+02 E-N=-1.003405649372D+03 KE= 2.321962797539D+02 Symmetry AG KE= 1.145630671794D+02 Symmetry AU KE= 1.176332125744D+02 1|1|UNPC-CHWS-275|FTS|RB3LYP|6-31G(d)|C6H10|CMA209|01-Feb-2013|0||# op t=(ts,noeigen,cartesian) freq b3lyp/6-31g(d) geom=connectivity||chair_ derivative_opt||0,1|H,-1.8212117688,0.0044722337,-1.2817376801|C,-0.94 80741864,1.2207070747,0.252256143|H,-1.3057810038,2.1485913254,-0.1937 8746|H,-0.8136459998,1.3013652918,1.3294767666|C,-0.9538410941,-1.2162 384615,0.2520740673|H,-0.8192276332,-1.2974033125,1.329225973|H,-1.316 3045254,-2.1423764209,-0.1937262224|C,-1.4308504717,0.0034055927,-0.26 34185937|H,1.8212117688,-0.0044722337,1.2817376801|C,0.9480741864,-1.2 207070747,-0.252256143|H,1.3057810038,-2.1485913254,0.19378746|H,0.813 6459998,-1.3013652918,-1.3294767666|C,0.9538410941,1.2162384615,-0.252 0740673|H,0.8192276332,1.2974033125,-1.329225973|H,1.3163045254,2.1423 764209,0.1937262224|C,1.4308504717,-0.0034055927,0.2634185937||Version =EM64W-G09RevC.01|State=1-AG|HF=-234.5569829|RMSD=1.516e-009|RMSF=4.90 9e-005|Dipole=0.,0.,0.|Quadrupole=-3.2006781,1.9233399,1.2773382,0.012 618,1.2353299,-0.0031335|PG=CI [X(C6H10)]||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 16:20:35 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\chair_ts_631gd.chk -------------------- chair_derivative_opt -------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. H -1.821211768810 0.004472233710 -1.281737680148 C -0.948074186438 1.220707074738 0.252256143028 H -1.305781003849 2.148591325413 -0.193787460027 H -0.813645999803 1.301365291762 1.329476766560 C -0.953841094144 -1.216238461465 0.252074067321 H -0.819227633191 -1.297403312454 1.329225973031 H -1.316304525389 -2.142376420871 -0.193726222367 C -1.430850471686 0.003405592719 -0.263418593658 H 1.821211768810 -0.004472233710 1.281737680148 C 0.948074186438 -1.220707074738 -0.252256143028 H 1.305781003849 -2.148591325413 0.193787460027 H 0.813645999803 -1.301365291762 -1.329476766560 C 0.953841094144 1.216238461465 -0.252074067321 H 0.819227633191 1.297403312454 -1.329225973031 H 1.316304525389 2.142376420871 0.193726222367 C 1.430850471686 -0.003405592719 0.263418593658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.821212 0.004472 -1.281738 2 6 0 -0.948074 1.220707 0.252256 3 1 0 -1.305781 2.148591 -0.193787 4 1 0 -0.813646 1.301365 1.329477 5 6 0 -0.953841 -1.216238 0.252074 6 1 0 -0.819228 -1.297403 1.329226 7 1 0 -1.316305 -2.142376 -0.193726 8 6 0 -1.430850 0.003406 -0.263419 9 1 0 1.821212 -0.004472 1.281738 10 6 0 0.948074 -1.220707 -0.252256 11 1 0 1.305781 -2.148591 0.193787 12 1 0 0.813646 -1.301365 -1.329477 13 6 0 0.953841 1.216238 -0.252074 14 1 0 0.819228 1.297403 -1.329226 15 1 0 1.316305 2.142376 0.193726 16 6 0 1.430850 -0.003406 0.263419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.143533 0.000000 3 H 2.458974 1.089898 0.000000 4 H 3.084730 1.088568 1.811166 0.000000 5 C 2.143606 2.436952 3.412438 2.742039 0.000000 6 H 3.084799 2.741778 3.798840 2.598775 1.088561 7 H 2.459199 3.412451 4.290981 3.798970 1.089885 8 C 1.090576 1.407415 2.149956 2.145450 1.407410 9 H 4.454070 3.198412 4.073198 2.941082 3.198359 10 C 3.198412 3.132158 4.054066 3.459246 1.967651 11 H 4.073198 4.054066 5.043436 4.205230 2.445112 12 H 2.941082 3.459246 4.205230 4.061074 2.373302 13 C 3.198359 1.967651 2.445112 2.373302 3.132150 14 H 2.940382 2.372830 2.555270 3.120095 3.458710 15 H 4.073283 2.445467 2.650573 2.556153 4.054289 16 C 3.600483 2.675418 3.511307 2.806541 2.675415 6 7 8 9 10 6 H 0.000000 7 H 1.811201 0.000000 8 C 2.145391 2.149967 0.000000 9 H 2.940382 4.073283 3.600483 0.000000 10 C 2.372830 2.445467 2.675418 2.143533 0.000000 11 H 2.555270 2.650573 3.511307 2.458974 1.089898 12 H 3.120095 2.556153 2.806541 3.084730 1.088568 13 C 3.458710 4.054289 2.675415 2.143606 2.436952 14 H 4.060163 4.204990 2.805927 3.084799 2.741778 15 H 4.204990 5.043794 3.511558 2.459199 3.412451 16 C 2.805927 3.511558 2.909800 1.090576 1.407415 11 12 13 14 15 11 H 0.000000 12 H 1.811166 0.000000 13 C 3.412438 2.742039 0.000000 14 H 3.798840 2.598775 1.088561 0.000000 15 H 4.290981 3.798970 1.089885 1.811201 0.000000 16 C 2.149956 2.145450 1.407410 2.145391 2.149967 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.821212 0.004472 -1.281738 2 6 0 -0.948074 1.220707 0.252256 3 1 0 -1.305781 2.148591 -0.193787 4 1 0 -0.813646 1.301365 1.329477 5 6 0 -0.953841 -1.216238 0.252074 6 1 0 -0.819228 -1.297403 1.329226 7 1 0 -1.316305 -2.142376 -0.193726 8 6 0 -1.430850 0.003406 -0.263419 9 1 0 1.821212 -0.004472 1.281738 10 6 0 0.948074 -1.220707 -0.252256 11 1 0 1.305781 -2.148591 0.193787 12 1 0 0.813646 -1.301365 -1.329477 13 6 0 0.953841 1.216238 -0.252074 14 1 0 0.819228 1.297403 -1.329226 15 1 0 1.316305 2.142376 0.193726 16 6 0 1.430850 -0.003406 0.263419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155770 4.0707098 2.4594222 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6350223792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\chair_ts_631gd.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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=19758159. SCF Done: E(RB3LYP) = -234.556982858 A.U. after 1 cycles Convg = 0.1031D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463283. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.25D+02 8.85D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 3.38D+01 1.32D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.01D+00 1.96D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.28D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.52D-05 8.47D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.83D-08 3.38D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.02D-11 9.94D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.24D-14 2.50D-08. Inverted reduced A of dimension 165 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 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. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18652 -10.18652 -10.16938 Alpha occ. eigenvalues -- -10.16937 -0.80658 -0.74818 -0.69941 -0.62955 Alpha occ. eigenvalues -- -0.55620 -0.54155 -0.46978 -0.44895 -0.43222 Alpha occ. eigenvalues -- -0.40026 -0.37179 -0.36417 -0.35741 -0.34743 Alpha occ. eigenvalues -- -0.33450 -0.26406 -0.19351 Alpha virt. eigenvalues -- -0.01117 0.06351 0.10947 0.11179 0.13036 Alpha virt. eigenvalues -- 0.14658 0.15197 0.15424 0.18916 0.19156 Alpha virt. eigenvalues -- 0.19788 0.19924 0.22328 0.30428 0.31677 Alpha virt. eigenvalues -- 0.35243 0.35284 0.50256 0.51129 0.51630 Alpha virt. eigenvalues -- 0.52409 0.57506 0.57630 0.60935 0.62550 Alpha virt. eigenvalues -- 0.63423 0.64905 0.66893 0.74329 0.74747 Alpha virt. eigenvalues -- 0.79552 0.80640 0.81035 0.83924 0.85957 Alpha virt. eigenvalues -- 0.86132 0.87824 0.90597 0.93801 0.94171 Alpha virt. eigenvalues -- 0.94262 0.96057 0.97662 1.04819 1.16479 Alpha virt. eigenvalues -- 1.17963 1.22295 1.24494 1.37528 1.39589 Alpha virt. eigenvalues -- 1.40553 1.52927 1.56368 1.58501 1.71495 Alpha virt. eigenvalues -- 1.73384 1.74577 1.80037 1.80961 1.89198 Alpha virt. eigenvalues -- 1.95376 2.01542 2.04012 2.08474 2.08590 Alpha virt. eigenvalues -- 2.09141 2.24265 2.24544 2.26402 2.27483 Alpha virt. eigenvalues -- 2.28706 2.29590 2.30995 2.47297 2.51669 Alpha virt. eigenvalues -- 2.58662 2.59407 2.76213 2.79177 2.81347 Alpha virt. eigenvalues -- 2.84735 4.14473 4.25299 4.26649 4.42180 Alpha virt. eigenvalues -- 4.42277 4.50728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.616888 -0.053269 -0.007262 0.005617 -0.053265 0.005617 2 C -0.053269 5.092216 0.359564 0.375416 -0.047580 -0.008060 3 H -0.007262 0.359564 0.577380 -0.041739 0.005477 -0.000121 4 H 0.005617 0.375416 -0.041739 0.575606 -0.008065 0.004815 5 C -0.053265 -0.047580 0.005477 -0.008065 5.092138 0.375413 6 H 0.005617 -0.008060 -0.000121 0.004815 0.375413 0.575639 7 H -0.007256 0.005476 -0.000204 -0.000121 0.359571 -0.041733 8 C 0.377858 0.552899 -0.028086 -0.033073 0.552905 -0.033085 9 H 0.000026 -0.001123 -0.000048 0.001523 -0.001122 0.001525 10 C -0.001123 -0.021675 0.000565 -0.000152 0.148731 -0.023456 11 H -0.000048 0.000565 -0.000002 -0.000044 -0.009393 -0.002093 12 H 0.001523 -0.000152 -0.000044 0.000066 -0.023429 0.002415 13 C -0.001122 0.148731 -0.009393 -0.023429 -0.021662 -0.000152 14 H 0.001525 -0.023456 -0.002093 0.002415 -0.000152 0.000066 15 H -0.000048 -0.009384 -0.000790 -0.002089 0.000565 -0.000044 16 C -0.000543 -0.040054 0.002173 -0.007672 -0.040052 -0.007676 7 8 9 10 11 12 1 H -0.007256 0.377858 0.000026 -0.001123 -0.000048 0.001523 2 C 0.005476 0.552899 -0.001123 -0.021675 0.000565 -0.000152 3 H -0.000204 -0.028086 -0.000048 0.000565 -0.000002 -0.000044 4 H -0.000121 -0.033073 0.001523 -0.000152 -0.000044 0.000066 5 C 0.359571 0.552905 -0.001122 0.148731 -0.009393 -0.023429 6 H -0.041733 -0.033085 0.001525 -0.023456 -0.002093 0.002415 7 H 0.577339 -0.028081 -0.000048 -0.009384 -0.000790 -0.002089 8 C -0.028081 4.831350 -0.000543 -0.040054 0.002173 -0.007672 9 H -0.000048 -0.000543 0.616888 -0.053269 -0.007262 0.005617 10 C -0.009384 -0.040054 -0.053269 5.092216 0.359564 0.375416 11 H -0.000790 0.002173 -0.007262 0.359564 0.577380 -0.041739 12 H -0.002089 -0.007672 0.005617 0.375416 -0.041739 0.575606 13 C 0.000565 -0.040052 -0.053265 -0.047580 0.005477 -0.008065 14 H -0.000044 -0.007676 0.005617 -0.008060 -0.000121 0.004815 15 H -0.000002 0.002171 -0.007256 0.005476 -0.000204 -0.000121 16 C 0.002171 -0.055233 0.377858 0.552899 -0.028086 -0.033073 13 14 15 16 1 H -0.001122 0.001525 -0.000048 -0.000543 2 C 0.148731 -0.023456 -0.009384 -0.040054 3 H -0.009393 -0.002093 -0.000790 0.002173 4 H -0.023429 0.002415 -0.002089 -0.007672 5 C -0.021662 -0.000152 0.000565 -0.040052 6 H -0.000152 0.000066 -0.000044 -0.007676 7 H 0.000565 -0.000044 -0.000002 0.002171 8 C -0.040052 -0.007676 0.002171 -0.055233 9 H -0.053265 0.005617 -0.007256 0.377858 10 C -0.047580 -0.008060 0.005476 0.552899 11 H 0.005477 -0.000121 -0.000204 -0.028086 12 H -0.008065 0.004815 -0.000121 -0.033073 13 C 5.092138 0.375413 0.359571 0.552905 14 H 0.375413 0.575639 -0.041733 -0.033085 15 H 0.359571 -0.041733 0.577339 -0.028081 16 C 0.552905 -0.033085 -0.028081 4.831350 Mulliken atomic charges: 1 1 H 0.114883 2 C -0.330114 3 H 0.144625 4 H 0.150926 5 C -0.330081 6 H 0.150930 7 H 0.144631 8 C -0.045800 9 H 0.114883 10 C -0.330114 11 H 0.144625 12 H 0.150926 13 C -0.330081 14 H 0.150930 15 H 0.144631 16 C -0.045800 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.034563 5 C -0.034520 8 C 0.069083 10 C -0.034563 13 C -0.034520 16 C 0.069083 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.009257 2 C 0.126095 3 H -0.001756 4 H -0.029314 5 C 0.126168 6 H -0.029318 7 H -0.001725 8 C -0.199407 9 H 0.009257 10 C 0.126095 11 H -0.001756 12 H -0.029314 13 C 0.126168 14 H -0.029318 15 H -0.001725 16 C -0.199407 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.095025 3 H 0.000000 4 H 0.000000 5 C 0.095125 6 H 0.000000 7 H 0.000000 8 C -0.190150 9 H 0.000000 10 C 0.095025 11 H 0.000000 12 H 0.000000 13 C 0.095125 14 H 0.000000 15 H 0.000000 16 C -0.190150 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4028 YY= -35.5108 ZZ= -36.3797 XY= 0.0170 XZ= 1.6616 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3050 YY= 2.5870 ZZ= 1.7181 XY= 0.0170 XZ= 1.6616 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0831 YYYY= -319.7247 ZZZZ= -91.2858 XXXY= 0.1313 XXXZ= 9.8563 YYYX= 0.0439 YYYZ= -0.0305 ZZZX= 1.1396 ZZZY= -0.0080 XXYY= -111.4192 XXZZ= -73.0782 YYZZ= -70.6141 XXYZ= -0.0084 YYXZ= 3.2241 ZZXY= 0.0026 N-N= 2.306350223792D+02 E-N=-1.003405649290D+03 KE= 2.321962797543D+02 Symmetry AG KE= 1.145630671837D+02 Symmetry AU KE= 1.176332125706D+02 Exact polarizability: 72.828 0.007 75.902 6.066 -0.014 53.246 Approx polarizability: 136.483 -0.040 119.579 14.648 -0.033 79.024 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.7421 -0.0009 -0.0006 -0.0005 21.7197 26.7134 Low frequencies --- 39.4107 194.3766 268.0851 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -565.7421 194.3766 268.0539 Red. masses -- 10.4730 2.1451 7.9626 Frc consts -- 1.9750 0.0478 0.3371 IR Inten -- 0.0820 0.8644 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 2 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 3 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 4 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 5 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 6 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 9 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 10 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 11 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 12 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 13 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 14 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 15 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 16 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 4 5 6 AU AG AG Frequencies -- 375.6415 387.6604 439.3875 Red. masses -- 1.9549 4.2979 1.7815 Frc consts -- 0.1625 0.3805 0.2026 IR Inten -- 3.2963 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 -0.16 2 6 0.04 0.06 -0.06 -0.19 0.17 0.04 0.01 -0.09 0.06 3 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 0.07 0.03 0.27 4 1 0.16 0.26 -0.09 -0.26 0.24 0.05 0.03 -0.34 0.08 5 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 0.01 0.09 0.06 6 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 0.03 0.34 0.08 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 0.07 -0.04 0.27 8 6 -0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 -0.11 9 1 -0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 0.16 10 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 -0.01 0.09 -0.06 11 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 -0.07 -0.03 -0.27 12 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 -0.03 0.34 -0.08 13 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 -0.01 -0.09 -0.06 14 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 -0.03 -0.34 -0.08 15 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 -0.07 0.04 -0.27 16 6 -0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 0.11 7 8 9 AU AG AG Frequencies -- 487.0767 518.4290 780.4520 Red. masses -- 1.5362 2.7551 1.3923 Frc consts -- 0.2147 0.4363 0.4996 IR Inten -- 1.2456 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 0.00 0.08 0.58 0.00 -0.11 0.46 0.00 -0.17 2 6 0.05 -0.06 -0.01 -0.04 0.06 0.08 0.00 -0.03 0.02 3 1 0.00 0.03 0.23 -0.06 -0.01 -0.04 0.27 -0.02 -0.16 4 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 5 6 0.05 0.06 -0.01 -0.04 -0.06 0.08 0.00 0.03 0.02 6 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.07 0.03 7 1 0.00 -0.03 0.23 -0.06 0.01 -0.04 0.27 0.01 -0.16 8 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 9 1 -0.39 0.00 0.08 -0.58 0.00 0.11 -0.46 0.00 0.17 10 6 0.05 -0.06 -0.01 0.04 -0.06 -0.08 0.00 0.03 -0.02 11 1 0.00 0.03 0.23 0.06 0.01 0.04 -0.27 0.02 0.16 12 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 13 6 0.05 0.06 -0.01 0.04 0.06 -0.08 0.00 -0.03 -0.02 14 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.07 -0.03 15 1 0.00 -0.03 0.23 0.06 -0.01 0.04 -0.27 -0.01 0.16 16 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 11 12 AU AG AU Frequencies -- 791.5929 828.5473 882.6420 Red. masses -- 1.7472 1.1728 1.1205 Frc consts -- 0.6450 0.4744 0.5143 IR Inten -- 168.0342 0.0000 30.2111 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 2 6 0.05 -0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 3 1 0.33 0.02 -0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 4 1 -0.11 0.04 0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 5 6 0.05 0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 6 1 -0.11 -0.04 0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 7 1 0.33 -0.03 -0.11 -0.19 -0.12 0.27 0.40 0.00 -0.22 8 6 -0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 9 1 0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 10 6 0.05 -0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 11 1 0.33 0.02 -0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 12 1 -0.11 0.04 0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 13 6 0.05 0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 14 1 -0.11 -0.04 0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 15 1 0.33 -0.03 -0.11 0.19 0.12 -0.27 0.40 0.00 -0.22 16 6 -0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 13 14 15 AU AG AU Frequencies -- 940.5634 988.8219 990.0343 Red. masses -- 1.2565 1.6844 1.1778 Frc consts -- 0.6549 0.9704 0.6802 IR Inten -- 1.1108 0.0000 18.8635 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.13 2 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 3 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 4 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 5 6 -0.01 0.00 -0.07 -0.02 0.10 0.03 -0.01 -0.04 -0.03 6 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.24 0.07 -0.05 7 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.19 -0.07 0.18 8 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 9 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.13 10 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 11 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 12 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 13 6 -0.01 0.00 -0.07 0.02 -0.10 -0.03 -0.01 -0.04 -0.03 14 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.24 0.07 -0.05 15 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.19 -0.07 0.18 16 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 16 17 18 AG AU AG Frequencies -- 1002.1053 1036.7968 1053.3698 Red. masses -- 1.0373 1.6524 1.2828 Frc consts -- 0.6137 1.0465 0.8386 IR Inten -- 0.0000 0.2347 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 2 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 3 1 0.27 0.16 0.07 0.33 0.30 0.12 0.38 0.25 0.05 4 1 -0.24 -0.23 0.03 0.07 -0.04 0.02 0.19 -0.01 -0.02 5 6 0.01 0.01 0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 6 1 0.24 -0.23 -0.03 0.08 0.04 0.01 0.19 0.01 -0.02 7 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 8 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 9 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 10 6 0.01 -0.01 0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 11 1 -0.27 -0.16 -0.07 0.33 0.30 0.12 -0.38 -0.25 -0.05 12 1 0.24 0.23 -0.03 0.07 -0.04 0.02 -0.19 0.01 0.02 13 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 14 1 -0.24 0.23 0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 19 20 21 AU AG AG Frequencies -- 1056.0580 1127.1658 1127.5498 Red. masses -- 1.0491 1.2290 1.2097 Frc consts -- 0.6894 0.9200 0.9061 IR Inten -- 1.4556 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.16 0.00 0.05 0.03 -0.01 0.26 -0.01 -0.06 2 6 0.01 -0.01 -0.02 -0.07 -0.02 0.01 -0.01 -0.03 -0.05 3 1 -0.20 -0.09 -0.02 0.32 0.07 -0.08 -0.14 -0.06 0.01 4 1 0.41 0.12 -0.09 0.41 0.05 -0.06 0.36 -0.03 -0.11 5 6 -0.01 -0.01 0.03 0.06 -0.01 -0.03 -0.04 0.04 -0.04 6 1 -0.41 0.12 0.09 -0.24 0.06 0.02 0.49 0.01 -0.12 7 1 0.20 -0.09 0.02 -0.35 0.09 0.08 0.00 0.02 -0.03 8 6 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 0.01 0.04 9 1 0.00 0.16 0.00 -0.05 -0.03 0.01 -0.26 0.01 0.06 10 6 0.01 -0.01 -0.02 0.07 0.02 -0.01 0.01 0.03 0.05 11 1 -0.20 -0.09 -0.02 -0.32 -0.07 0.08 0.14 0.06 -0.01 12 1 0.41 0.12 -0.09 -0.41 -0.05 0.06 -0.36 0.03 0.11 13 6 -0.01 -0.01 0.03 -0.06 0.01 0.03 0.04 -0.04 0.04 14 1 -0.41 0.12 0.09 0.24 -0.06 -0.02 -0.49 -0.01 0.12 15 1 0.20 -0.09 0.02 0.35 -0.09 -0.08 0.00 -0.02 0.03 16 6 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 -0.01 -0.04 22 23 24 AU AU AG Frequencies -- 1160.8620 1259.9659 1271.7402 Red. masses -- 1.3807 1.4093 1.8649 Frc consts -- 1.0962 1.3182 1.7771 IR Inten -- 0.5239 1.4764 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 2 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 3 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 4 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.03 5 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 6 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.03 7 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 8 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 9 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 10 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 11 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 12 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.03 13 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 14 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.03 15 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 16 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 25 26 27 AG AU AU Frequencies -- 1297.0742 1301.7462 1439.5977 Red. masses -- 1.2886 2.0188 1.4088 Frc consts -- 1.2773 2.0155 1.7202 IR Inten -- 0.0000 1.7109 0.5832 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.62 0.00 -0.05 0.00 -0.17 0.00 0.46 0.00 2 6 0.03 0.04 0.05 0.05 0.04 0.07 -0.02 0.01 -0.02 3 1 -0.05 0.02 0.05 -0.22 -0.06 0.04 0.10 0.20 0.24 4 1 0.09 0.20 0.04 0.09 0.38 0.05 -0.03 0.17 -0.02 5 6 -0.03 0.04 -0.05 0.05 -0.04 0.07 0.02 0.01 0.02 6 1 -0.09 0.20 -0.04 0.09 -0.38 0.05 0.03 0.17 0.02 7 1 0.05 0.02 -0.05 -0.22 0.06 0.04 -0.10 0.20 -0.24 8 6 0.00 -0.06 0.00 -0.08 0.00 -0.15 0.00 -0.13 0.00 9 1 0.00 0.62 0.00 -0.05 0.00 -0.17 0.00 0.46 0.00 10 6 -0.03 -0.04 -0.05 0.05 0.04 0.07 -0.02 0.01 -0.02 11 1 0.05 -0.02 -0.05 -0.22 -0.06 0.04 0.10 0.20 0.24 12 1 -0.09 -0.20 -0.04 0.09 0.38 0.05 -0.03 0.17 -0.02 13 6 0.03 -0.04 0.05 0.05 -0.04 0.07 0.02 0.01 0.02 14 1 0.09 -0.20 0.04 0.09 -0.38 0.05 0.03 0.17 0.02 15 1 -0.05 -0.02 0.05 -0.22 0.06 0.04 -0.10 0.20 -0.24 16 6 0.00 0.06 0.00 -0.08 0.00 -0.15 0.00 -0.13 0.00 28 29 30 AG AU AG Frequencies -- 1472.5890 1549.6395 1550.5847 Red. masses -- 1.2273 1.2604 1.2373 Frc consts -- 1.5681 1.7833 1.7527 IR Inten -- 0.0000 7.3330 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 2 6 -0.01 0.00 0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 3 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 4 1 0.10 -0.27 0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 5 6 0.01 0.00 -0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 6 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 7 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 8 6 0.00 0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 9 1 0.00 0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 10 6 0.01 0.00 -0.02 0.01 0.06 0.04 0.01 0.06 0.04 11 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 12 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 13 6 -0.01 0.00 0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 14 1 0.10 0.27 0.02 0.09 0.32 0.05 0.09 0.32 0.05 15 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 16 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 31 32 33 AU AG AG Frequencies -- 1556.1760 1609.7671 3127.9592 Red. masses -- 1.6162 2.9408 1.0584 Frc consts -- 2.3060 4.4900 6.1012 IR Inten -- 0.0020 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 2 6 -0.01 0.08 0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 3 1 0.01 -0.07 -0.29 0.03 0.01 0.22 -0.11 0.31 -0.16 4 1 0.11 -0.34 0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 5 6 0.01 0.08 -0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 6 1 -0.11 -0.33 -0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 7 1 -0.01 -0.07 0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 8 6 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 9 1 0.00 0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 10 6 -0.01 0.08 0.03 0.03 0.13 0.03 0.00 0.03 0.02 11 1 0.01 -0.07 -0.29 -0.03 -0.01 -0.22 0.11 -0.31 0.16 12 1 0.11 -0.34 0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 13 6 0.01 0.08 -0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 14 1 -0.11 -0.33 -0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 15 1 -0.01 -0.07 0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 16 6 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 34 35 36 AU AU AG Frequencies -- 3128.9386 3132.1668 3132.6110 Red. masses -- 1.0587 1.0573 1.0604 Frc consts -- 6.1067 6.1115 6.1313 IR Inten -- 25.2717 52.8197 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.00 0.21 0.00 0.00 0.00 -0.11 0.00 -0.29 2 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 3 1 -0.12 0.32 -0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 4 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 -0.04 -0.01 -0.28 5 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 6 1 0.04 -0.01 0.29 0.05 -0.02 0.36 -0.05 0.01 -0.28 7 1 -0.12 -0.31 -0.16 -0.12 -0.30 -0.15 0.11 0.30 0.15 8 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 9 1 0.08 0.00 0.21 0.00 0.00 0.00 0.11 0.00 0.29 10 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 11 1 -0.12 0.32 -0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 12 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 0.04 0.01 0.28 13 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 14 1 0.04 -0.01 0.29 0.05 -0.02 0.36 0.05 -0.01 0.28 15 1 -0.12 -0.31 -0.16 -0.12 -0.30 -0.15 -0.11 -0.30 -0.15 16 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 37 38 39 AU AG AU Frequencies -- 3143.4477 3144.7573 3196.4290 Red. masses -- 1.0884 1.0858 1.1149 Frc consts -- 6.3367 6.3267 6.7112 IR Inten -- 21.8433 0.0000 11.1361 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.00 0.60 0.22 0.00 0.57 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 3 1 0.01 -0.04 0.02 0.03 -0.08 0.04 0.12 -0.31 0.15 4 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.23 0.05 0.03 0.35 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 -0.03 0.01 -0.19 -0.03 0.02 -0.23 -0.05 0.03 -0.34 7 1 0.01 0.04 0.02 0.03 0.08 0.04 -0.11 -0.30 -0.14 8 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 9 1 0.24 0.00 0.60 -0.22 0.00 -0.57 0.00 0.00 0.00 10 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 11 1 0.01 -0.04 0.02 -0.03 0.08 -0.04 0.12 -0.31 0.15 12 1 -0.03 -0.01 -0.19 0.03 0.02 0.23 0.05 0.03 0.35 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 -0.03 0.01 -0.19 0.03 -0.02 0.23 -0.05 0.03 -0.34 15 1 0.01 0.04 0.02 -0.03 -0.08 -0.04 -0.11 -0.30 -0.14 16 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 40 41 42 AG AG AU Frequencies -- 3199.7298 3200.5606 3202.7610 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7230 6.7209 IR Inten -- 0.0000 0.0000 61.9689 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.00 0.14 0.00 0.00 0.01 0.06 0.00 0.16 2 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 -0.04 3 1 0.12 -0.32 0.15 -0.10 0.27 -0.13 0.10 -0.28 0.13 4 1 0.05 0.03 0.36 -0.04 -0.02 -0.33 0.05 0.03 0.34 5 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 6 1 0.05 -0.03 0.31 0.05 -0.03 0.38 0.05 -0.03 0.35 7 1 0.10 0.27 0.13 0.12 0.31 0.15 0.11 0.29 0.14 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 -0.06 0.00 -0.14 0.00 0.00 -0.01 0.06 0.00 0.16 10 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.04 11 1 -0.12 0.32 -0.15 0.10 -0.27 0.13 0.10 -0.28 0.13 12 1 -0.05 -0.03 -0.36 0.04 0.02 0.33 0.05 0.03 0.34 13 6 0.01 0.02 0.04 0.01 0.02 0.04 -0.01 -0.02 -0.04 14 1 -0.05 0.03 -0.31 -0.05 0.03 -0.38 0.05 -0.03 0.35 15 1 -0.10 -0.27 -0.13 -0.12 -0.31 -0.15 0.11 0.29 0.14 16 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.67012 443.34804 733.80700 X 0.99993 0.00242 0.01187 Y -0.00242 1.00000 -0.00009 Z -0.01187 0.00006 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21671 0.19536 0.11803 Rotational constants (GHZ): 4.51558 4.07071 2.45942 1 imaginary frequencies ignored. Zero-point vibrational energy 372968.3 (Joules/Mol) 89.14156 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.66 385.67 540.46 557.76 632.18 (Kelvin) 700.79 745.90 1122.89 1138.92 1192.09 1269.92 1353.26 1422.69 1424.44 1441.80 1491.72 1515.56 1519.43 1621.74 1622.29 1670.22 1812.81 1829.75 1866.20 1872.92 2071.26 2118.72 2229.58 2230.94 2238.99 2316.09 4500.43 4501.84 4506.48 4507.12 4522.71 4524.60 4598.94 4603.69 4604.89 4608.05 Zero-point correction= 0.142056 (Hartree/Particle) Thermal correction to Energy= 0.147977 Thermal correction to Enthalpy= 0.148921 Thermal correction to Gibbs Free Energy= 0.113171 Sum of electronic and zero-point Energies= -234.414927 Sum of electronic and thermal Energies= -234.409006 Sum of electronic and thermal Enthalpies= -234.408062 Sum of electronic and thermal Free Energies= -234.443812 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.857 23.278 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.079 17.316 9.746 Vibration 1 0.635 1.848 2.186 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.881161D-52 -52.054945 -119.860940 Total V=0 0.193283D+14 13.286194 30.592593 Vib (Bot) 0.233559D-64 -64.631603 -148.819765 Vib (Bot) 1 0.102800D+01 0.011992 0.027612 Vib (Bot) 2 0.721693D+00 -0.141647 -0.326155 Vib (Bot) 3 0.482786D+00 -0.316245 -0.728181 Vib (Bot) 4 0.463888D+00 -0.333586 -0.768111 Vib (Bot) 5 0.393628D+00 -0.404914 -0.932348 Vib (Bot) 6 0.341278D+00 -0.466892 -1.075059 Vib (Bot) 7 0.311800D+00 -0.506124 -1.165393 Vib (V=0) 0.512314D+01 0.709536 1.633768 Vib (V=0) 1 0.164314D+01 0.215676 0.496611 Vib (V=0) 2 0.137798D+01 0.139241 0.320615 Vib (V=0) 3 0.119504D+01 0.077383 0.178181 Vib (V=0) 4 0.118205D+01 0.072636 0.167250 Vib (V=0) 5 0.113635D+01 0.055513 0.127823 Vib (V=0) 6 0.110537D+01 0.043507 0.100178 Vib (V=0) 7 0.108925D+01 0.037129 0.085492 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129080D+06 5.110861 11.768191 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000039214 -0.000008542 0.000028438 2 6 0.000038854 0.000115694 0.000058921 3 1 -0.000022113 -0.000039101 -0.000017342 4 1 -0.000027605 -0.000013204 0.000006952 5 6 0.000063663 -0.000086387 0.000061665 6 1 -0.000062607 0.000002597 0.000014831 7 1 -0.000002289 0.000028908 -0.000028270 8 6 -0.000107570 0.000011434 -0.000030578 9 1 -0.000039214 0.000008542 -0.000028438 10 6 -0.000038854 -0.000115694 -0.000058921 11 1 0.000022113 0.000039101 0.000017342 12 1 0.000027605 0.000013204 -0.000006952 13 6 -0.000063663 0.000086387 -0.000061665 14 1 0.000062607 -0.000002597 -0.000014831 15 1 0.000002289 -0.000028908 0.000028270 16 6 0.000107570 -0.000011434 0.000030578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115694 RMS 0.000049088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13823 0.00299 0.00952 0.01197 0.01294 Eigenvalues --- 0.01682 0.01962 0.02367 0.03261 0.03548 Eigenvalues --- 0.03836 0.04352 0.04709 0.04983 0.05140 Eigenvalues --- 0.06653 0.06960 0.07658 0.08583 0.08922 Eigenvalues --- 0.08999 0.14203 0.15227 0.15233 0.15896 Eigenvalues --- 0.16168 0.19143 0.21001 0.27681 0.32592 Eigenvalues --- 0.41576 0.49393 0.61255 0.64809 0.80468 Eigenvalues --- 0.90091 0.90456 0.90909 1.02122 1.08394 Eigenvalues --- 1.09707 1.19489 Eigenvectors required to have negative eigenvalues: X10 X2 X5 X13 Z13 1 0.48185 0.48185 -0.48157 -0.48157 0.08658 Z5 Z10 Z2 Y16 Y8 1 0.08658 -0.08651 -0.08651 -0.07123 -0.07123 Angle between quadratic step and forces= 62.06 degrees. ClnCor: largest displacement from symmetrization is 1.89D-12 for atom 12. Linear search not attempted -- option 19 set. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000001 0.000075 -0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.44159 0.00004 0.00000 0.00102 0.00084 -3.44075 Y1 0.00845 -0.00001 0.00000 -0.00016 -0.00015 0.00830 Z1 -2.42213 0.00003 0.00000 0.00043 0.00068 -2.42145 X2 -1.79160 0.00004 0.00000 0.00021 0.00025 -1.79135 Y2 2.30680 0.00012 0.00000 0.00038 0.00038 2.30719 Z2 0.47670 0.00006 0.00000 0.00018 0.00032 0.47701 X3 -2.46757 -0.00002 0.00000 -0.00067 -0.00069 -2.46826 Y3 4.06025 -0.00004 0.00000 -0.00039 -0.00038 4.05987 Z3 -0.36621 -0.00002 0.00000 -0.00059 -0.00041 -0.36662 X4 -1.53757 -0.00003 0.00000 -0.00030 -0.00011 -1.53768 Y4 2.45922 -0.00001 0.00000 0.00089 0.00089 2.46012 Z4 2.51235 0.00001 0.00000 0.00023 0.00035 2.51269 X5 -1.80250 0.00006 0.00000 0.00022 0.00025 -1.80224 Y5 -2.29836 -0.00009 0.00000 -0.00030 -0.00030 -2.29866 Z5 0.47635 0.00006 0.00000 0.00035 0.00049 0.47684 X6 -1.54812 -0.00006 0.00000 -0.00146 -0.00128 -1.54940 Y6 -2.45174 0.00000 0.00000 -0.00115 -0.00115 -2.45289 Z6 2.51187 0.00001 0.00000 0.00054 0.00066 2.51253 X7 -2.48746 0.00000 0.00000 -0.00006 -0.00010 -2.48756 Y7 -4.04850 0.00003 0.00000 0.00047 0.00047 -4.04803 Z7 -0.36609 -0.00003 0.00000 -0.00096 -0.00077 -0.36686 X8 -2.70392 -0.00011 0.00000 -0.00007 -0.00010 -2.70402 Y8 0.00644 0.00001 0.00000 0.00002 0.00002 0.00646 Z8 -0.49779 -0.00003 0.00000 0.00073 0.00094 -0.49685 X9 3.44159 -0.00004 0.00000 -0.00102 -0.00084 3.44075 Y9 -0.00845 0.00001 0.00000 0.00016 0.00015 -0.00830 Z9 2.42213 -0.00003 0.00000 -0.00043 -0.00068 2.42145 X10 1.79160 -0.00004 0.00000 -0.00021 -0.00025 1.79135 Y10 -2.30680 -0.00012 0.00000 -0.00038 -0.00038 -2.30719 Z10 -0.47670 -0.00006 0.00000 -0.00018 -0.00032 -0.47701 X11 2.46757 0.00002 0.00000 0.00067 0.00069 2.46826 Y11 -4.06025 0.00004 0.00000 0.00039 0.00038 -4.05987 Z11 0.36621 0.00002 0.00000 0.00059 0.00041 0.36662 X12 1.53757 0.00003 0.00000 0.00030 0.00011 1.53768 Y12 -2.45922 0.00001 0.00000 -0.00089 -0.00089 -2.46012 Z12 -2.51235 -0.00001 0.00000 -0.00023 -0.00035 -2.51269 X13 1.80250 -0.00006 0.00000 -0.00022 -0.00025 1.80224 Y13 2.29836 0.00009 0.00000 0.00030 0.00030 2.29866 Z13 -0.47635 -0.00006 0.00000 -0.00035 -0.00049 -0.47684 X14 1.54812 0.00006 0.00000 0.00146 0.00128 1.54940 Y14 2.45174 0.00000 0.00000 0.00115 0.00115 2.45289 Z14 -2.51187 -0.00001 0.00000 -0.00054 -0.00066 -2.51253 X15 2.48746 0.00000 0.00000 0.00006 0.00010 2.48756 Y15 4.04850 -0.00003 0.00000 -0.00047 -0.00047 4.04803 Z15 0.36609 0.00003 0.00000 0.00096 0.00077 0.36686 X16 2.70392 0.00011 0.00000 0.00007 0.00010 2.70402 Y16 -0.00644 -0.00001 0.00000 -0.00002 -0.00002 -0.00646 Z16 0.49779 0.00003 0.00000 -0.00073 -0.00094 0.49685 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-3.305290D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-275|Freq|RB3LYP|6-31G(d)|C6H10|CMA209|01-Feb-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||cha ir_derivative_opt||0,1|H,-1.8212117688,0.0044722337,-1.2817376801|C,-0 .9480741864,1.2207070747,0.252256143|H,-1.3057810038,2.1485913254,-0.1 9378746|H,-0.8136459998,1.3013652918,1.3294767666|C,-0.9538410941,-1.2 162384615,0.2520740673|H,-0.8192276332,-1.2974033125,1.329225973|H,-1. 3163045254,-2.1423764209,-0.1937262224|C,-1.4308504717,0.0034055927,-0 .2634185937|H,1.8212117688,-0.0044722337,1.2817376801|C,0.9480741864,- 1.2207070747,-0.252256143|H,1.3057810038,-2.1485913254,0.19378746|H,0. 8136459998,-1.3013652918,-1.3294767666|C,0.9538410941,1.2162384615,-0. 2520740673|H,0.8192276332,1.2974033125,-1.329225973|H,1.3163045254,2.1 423764209,0.1937262224|C,1.4308504717,-0.0034055927,0.2634185937||Vers ion=EM64W-G09RevC.01|State=1-AG|HF=-234.5569829|RMSD=1.031e-009|RMSF=4 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 16:23:29 2013.