Entering Link 1 = C:\G09W\l1.exe PID= 3620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\cis3opt2.chk ------------------------------------ # opt b3lyp/3-21g* geom=connectivity ------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=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//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=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//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- cis 3 opt 2 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.69695 0.13544 -0.2872 C -0.65966 0.91649 0.4821 H -1.01018 1.9364 0.61565 H -0.51541 0.48302 1.46472 C 0.70288 0.95825 -0.26251 H 0.53617 1.32615 -1.27186 H 1.36282 1.65958 0.23595 C 1.35244 -0.40207 -0.31727 H -1.95554 0.53941 -1.25179 C -2.27581 -0.96978 0.13293 H -3.00741 -1.48623 -0.45897 H -2.04348 -1.40219 1.08871 H 0.77272 -1.17392 -0.79046 C 2.53763 -0.68366 0.18143 H 3.14262 0.06104 0.6658 H 2.95444 -1.67132 0.12535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 estimate D2E/DX2 ! ! R2 R(1,9) 1.0773 estimate D2E/DX2 ! ! R3 R(1,10) 1.3165 estimate D2E/DX2 ! ! R4 R(2,3) 1.0867 estimate D2E/DX2 ! ! R5 R(2,4) 1.0836 estimate D2E/DX2 ! ! R6 R(2,5) 1.5533 estimate D2E/DX2 ! ! R7 R(5,6) 1.0872 estimate D2E/DX2 ! ! R8 R(5,7) 1.0844 estimate D2E/DX2 ! ! R9 R(5,8) 1.5084 estimate D2E/DX2 ! ! R10 R(8,13) 1.0751 estimate D2E/DX2 ! ! R11 R(8,14) 1.3163 estimate D2E/DX2 ! ! R12 R(10,11) 1.0734 estimate D2E/DX2 ! ! R13 R(10,12) 1.0745 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,9) 115.2978 estimate D2E/DX2 ! ! A2 A(2,1,10) 125.0298 estimate D2E/DX2 ! ! A3 A(9,1,10) 119.6715 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.0658 estimate D2E/DX2 ! ! A5 A(1,2,4) 110.2844 estimate D2E/DX2 ! ! A6 A(1,2,5) 111.867 estimate D2E/DX2 ! ! A7 A(3,2,4) 107.8745 estimate D2E/DX2 ! ! A8 A(3,2,5) 108.459 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.1889 estimate D2E/DX2 ! ! A10 A(2,5,6) 108.6415 estimate D2E/DX2 ! ! A11 A(2,5,7) 109.3223 estimate D2E/DX2 ! ! A12 A(2,5,8) 111.7708 estimate D2E/DX2 ! ! A13 A(6,5,7) 107.532 estimate D2E/DX2 ! ! A14 A(6,5,8) 109.7248 estimate D2E/DX2 ! ! A15 A(7,5,8) 109.7476 estimate D2E/DX2 ! ! A16 A(5,8,13) 115.5458 estimate D2E/DX2 ! ! A17 A(5,8,14) 124.5335 estimate D2E/DX2 ! ! A18 A(13,8,14) 119.9141 estimate D2E/DX2 ! ! A19 A(1,10,11) 121.8445 estimate D2E/DX2 ! ! A20 A(1,10,12) 121.7801 estimate D2E/DX2 ! ! A21 A(11,10,12) 116.3751 estimate D2E/DX2 ! ! A22 A(8,14,15) 121.9601 estimate D2E/DX2 ! ! A23 A(8,14,16) 121.7781 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2617 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 57.5161 estimate D2E/DX2 ! ! D2 D(9,1,2,4) 175.8076 estimate D2E/DX2 ! ! D3 D(9,1,2,5) -62.4627 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -122.8124 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -4.5209 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 117.2088 estimate D2E/DX2 ! ! D7 D(2,1,10,11) -179.8487 estimate D2E/DX2 ! ! D8 D(2,1,10,12) 0.3418 estimate D2E/DX2 ! ! D9 D(9,1,10,11) -0.1906 estimate D2E/DX2 ! ! D10 D(9,1,10,12) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 53.5409 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 170.6172 estimate D2E/DX2 ! ! D13 D(1,2,5,8) -67.6756 estimate D2E/DX2 ! ! D14 D(3,2,5,6) -66.7926 estimate D2E/DX2 ! ! D15 D(3,2,5,7) 50.2837 estimate D2E/DX2 ! ! D16 D(3,2,5,8) 171.9909 estimate D2E/DX2 ! ! D17 D(4,2,5,6) 175.8986 estimate D2E/DX2 ! ! D18 D(4,2,5,7) -67.0251 estimate D2E/DX2 ! ! D19 D(4,2,5,8) 54.6821 estimate D2E/DX2 ! ! D20 D(2,5,8,13) 58.2209 estimate D2E/DX2 ! ! D21 D(2,5,8,14) -120.8403 estimate D2E/DX2 ! ! D22 D(6,5,8,13) -62.3659 estimate D2E/DX2 ! ! D23 D(6,5,8,14) 118.5729 estimate D2E/DX2 ! ! D24 D(7,5,8,13) 179.6826 estimate D2E/DX2 ! ! D25 D(7,5,8,14) 0.6215 estimate D2E/DX2 ! ! D26 D(5,8,14,15) -0.6527 estimate D2E/DX2 ! ! D27 D(5,8,14,16) 179.4356 estimate D2E/DX2 ! ! D28 D(13,8,14,15) -179.6754 estimate D2E/DX2 ! ! D29 D(13,8,14,16) 0.4129 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696953 0.135441 -0.287200 2 6 0 -0.659655 0.916493 0.482100 3 1 0 -1.010176 1.936405 0.615648 4 1 0 -0.515414 0.483018 1.464722 5 6 0 0.702884 0.958251 -0.262509 6 1 0 0.536169 1.326149 -1.271860 7 1 0 1.362817 1.659583 0.235953 8 6 0 1.352444 -0.402067 -0.317267 9 1 0 -1.955538 0.539409 -1.251787 10 6 0 -2.275811 -0.969784 0.132925 11 1 0 -3.007406 -1.486233 -0.458973 12 1 0 -2.043483 -1.402186 1.088715 13 1 0 0.772724 -1.173916 -0.790457 14 6 0 2.537632 -0.683658 0.181432 15 1 0 3.142623 0.061043 0.665803 16 1 0 2.954436 -1.671324 0.125355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509255 0.000000 3 H 2.128443 1.086701 0.000000 4 H 2.141512 1.083629 1.754437 0.000000 5 C 2.537093 1.553287 2.159287 2.166431 0.000000 6 H 2.715543 2.161987 2.515210 3.050504 1.087167 7 H 3.458163 2.168678 2.419069 2.534152 1.084362 8 C 3.096553 2.534981 3.452644 2.729057 1.508439 9 H 1.077257 2.197241 2.516470 3.075151 2.867282 10 C 1.316474 2.508371 3.206367 2.642597 3.570198 11 H 2.092038 3.488646 4.105873 3.713298 4.447511 12 H 2.092253 2.767532 3.526713 2.455682 3.865230 13 H 2.840244 2.835652 3.850968 3.080675 2.197667 14 C 4.338462 3.587971 4.431729 3.511276 2.501849 15 H 4.933077 3.901648 4.556889 3.767966 2.760266 16 H 5.006997 4.459341 5.382773 4.298250 3.483474 6 7 8 9 10 6 H 0.000000 7 H 1.751577 0.000000 8 C 2.136417 2.134609 0.000000 9 H 2.613038 3.805212 3.564049 0.000000 10 C 3.892552 4.490412 3.699894 2.073081 0.000000 11 H 4.596434 5.429358 4.494863 2.416238 1.073450 12 H 4.435169 4.658810 3.809113 3.042281 1.074468 13 H 2.556957 3.070902 1.075051 3.254492 3.191844 14 C 3.187042 2.621820 1.316308 4.872226 4.822184 15 H 3.485488 2.430598 2.094192 5.467836 5.541299 16 H 4.096958 3.693294 2.091246 5.558031 5.277093 11 12 13 14 15 11 H 0.000000 12 H 1.825253 0.000000 13 H 3.807467 3.393290 0.000000 14 C 5.639299 4.725046 2.073601 0.000000 15 H 6.440656 5.405145 3.043393 1.074807 0.000000 16 H 5.993268 5.097029 2.417850 1.073478 1.824444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696953 0.135441 -0.287200 2 6 0 -0.659655 0.916493 0.482100 3 1 0 -1.010176 1.936405 0.615648 4 1 0 -0.515414 0.483018 1.464722 5 6 0 0.702884 0.958251 -0.262509 6 1 0 0.536169 1.326149 -1.271860 7 1 0 1.362817 1.659583 0.235953 8 6 0 1.352444 -0.402067 -0.317267 9 1 0 -1.955538 0.539409 -1.251787 10 6 0 -2.275811 -0.969784 0.132925 11 1 0 -3.007406 -1.486233 -0.458973 12 1 0 -2.043483 -1.402186 1.088715 13 1 0 0.772724 -1.173916 -0.790457 14 6 0 2.537632 -0.683658 0.181432 15 1 0 3.142623 0.061043 0.665803 16 1 0 2.954436 -1.671324 0.125355 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0066948 1.9303548 1.6596732 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6648413747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=4907206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.334719254 A.U. after 13 cycles Convg = 0.5289D-08 -V/T = 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12069 -10.11932 -10.11868 -10.11505 -10.10746 Alpha occ. eigenvalues -- -10.10342 -0.81508 -0.77314 -0.71762 -0.63383 Alpha occ. eigenvalues -- -0.56187 -0.54721 -0.47798 -0.46515 -0.43627 Alpha occ. eigenvalues -- -0.43435 -0.39506 -0.37175 -0.36359 -0.33534 Alpha occ. eigenvalues -- -0.32783 -0.26351 -0.24959 Alpha virt. eigenvalues -- 0.02649 0.03785 0.13941 0.14908 0.15473 Alpha virt. eigenvalues -- 0.15704 0.17730 0.19917 0.20328 0.21433 Alpha virt. eigenvalues -- 0.21765 0.22619 0.25745 0.32695 0.34351 Alpha virt. eigenvalues -- 0.42005 0.42515 0.64606 0.64865 0.71453 Alpha virt. eigenvalues -- 0.71728 0.72468 0.74301 0.75807 0.77674 Alpha virt. eigenvalues -- 0.81629 0.83366 0.84710 0.85702 0.87950 Alpha virt. eigenvalues -- 0.90590 0.91520 0.99863 1.02205 1.05274 Alpha virt. eigenvalues -- 1.05535 1.09138 1.10015 1.10438 1.13916 Alpha virt. eigenvalues -- 1.15006 1.27411 1.33728 1.37764 1.40042 Alpha virt. eigenvalues -- 1.47483 1.50713 1.74691 1.81623 2.05702 Alpha virt. eigenvalues -- 2.20960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147142 0.309650 -0.043583 -0.045082 -0.079520 -0.003079 2 C 0.309650 5.409606 0.362253 0.370371 0.261631 -0.047008 3 H -0.043583 0.362253 0.543024 -0.027041 -0.040365 -0.000963 4 H -0.045082 0.370371 -0.027041 0.529707 -0.040354 0.004021 5 C -0.079520 0.261631 -0.040365 -0.040354 5.417403 0.364103 6 H -0.003079 -0.047008 -0.000963 0.004021 0.364103 0.549532 7 H 0.003839 -0.034392 -0.002416 -0.001074 0.370487 -0.028058 8 C -0.002443 -0.078543 0.004436 -0.001518 0.305861 -0.044729 9 H 0.384466 -0.049952 -0.001338 0.003357 -0.000433 0.003477 10 C 0.570090 -0.074845 0.001707 -0.001861 0.000639 0.000125 11 H -0.045777 0.003865 -0.000102 0.000030 -0.000093 0.000001 12 H -0.051221 -0.006464 0.000089 0.004844 0.000066 0.000014 13 H 0.006160 -0.002525 0.000051 0.000195 -0.049785 -0.000597 14 C 0.000149 0.000735 -0.000037 0.001257 -0.076397 0.001234 15 H 0.000002 0.000048 -0.000004 0.000051 -0.006566 0.000118 16 H 0.000002 -0.000090 0.000001 -0.000021 0.003950 -0.000105 7 8 9 10 11 12 1 C 0.003839 -0.002443 0.384466 0.570090 -0.045777 -0.051221 2 C -0.034392 -0.078543 -0.049952 -0.074845 0.003865 -0.006464 3 H -0.002416 0.004436 -0.001338 0.001707 -0.000102 0.000089 4 H -0.001074 -0.001518 0.003357 -0.001861 0.000030 0.004844 5 C 0.370487 0.305861 -0.000433 0.000639 -0.000093 0.000066 6 H -0.028058 -0.044729 0.003477 0.000125 0.000001 0.000014 7 H 0.534101 -0.046230 -0.000033 -0.000065 0.000001 -0.000002 8 C -0.046230 5.148676 -0.000052 0.000345 -0.000004 0.000068 9 H -0.000033 -0.000052 0.527831 -0.047538 -0.005116 0.003843 10 C -0.000065 0.000345 -0.047538 5.160495 0.380458 0.384549 11 H 0.000001 -0.000004 -0.005116 0.380458 0.514174 -0.030845 12 H -0.000002 0.000068 0.003843 0.384549 -0.030845 0.512505 13 H 0.003366 0.383165 0.000105 0.002119 0.000042 0.000082 14 C -0.001668 0.573395 0.000001 0.000061 0.000000 0.000002 15 H 0.005201 -0.051453 0.000000 -0.000001 0.000000 0.000000 16 H 0.000027 -0.046381 0.000000 0.000001 0.000000 0.000000 13 14 15 16 1 C 0.006160 0.000149 0.000002 0.000002 2 C -0.002525 0.000735 0.000048 -0.000090 3 H 0.000051 -0.000037 -0.000004 0.000001 4 H 0.000195 0.001257 0.000051 -0.000021 5 C -0.049785 -0.076397 -0.006566 0.003950 6 H -0.000597 0.001234 0.000118 -0.000105 7 H 0.003366 -0.001668 0.005201 0.000027 8 C 0.383165 0.573395 -0.051453 -0.046381 9 H 0.000105 0.000001 0.000000 0.000000 10 C 0.002119 0.000061 -0.000001 0.000001 11 H 0.000042 0.000000 0.000000 0.000000 12 H 0.000082 0.000002 0.000000 0.000000 13 H 0.510096 -0.045243 0.003698 -0.004816 14 C -0.045243 5.159793 0.383962 0.381665 15 H 0.003698 0.383962 0.520299 -0.031510 16 H -0.004816 0.381665 -0.031510 0.515222 Mulliken atomic charges: 1 1 C -0.150794 2 C -0.424343 3 H 0.204289 4 H 0.203117 5 C -0.430628 6 H 0.201913 7 H 0.196915 8 C -0.144593 9 H 0.181381 10 C -0.376280 11 H 0.183366 12 H 0.182471 13 H 0.193887 14 C -0.378909 15 H 0.176155 16 H 0.182054 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030587 2 C -0.016938 5 C -0.031800 8 C 0.049294 10 C -0.010443 14 C -0.020700 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 770.2471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1524 Y= 0.3187 Z= -0.0560 Tot= 0.3576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1953 YY= -36.7294 ZZ= -38.4139 XY= 0.7617 XZ= 1.8837 YZ= -0.1293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0824 YY= 1.3834 ZZ= -0.3011 XY= 0.7617 XZ= 1.8837 YZ= -0.1293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9063 YYY= -0.2388 ZZZ= -0.0831 XYY= 0.2249 XXY= -4.4552 XXZ= 0.7688 XZZ= -3.6397 YZZ= 0.7823 YYZ= 0.1020 XYZ= 1.5689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.6751 YYYY= -210.2112 ZZZZ= -88.8392 XXXY= 9.9163 XXXZ= 27.3939 YYYX= -2.9785 YYYZ= 1.3229 ZZZX= 1.9907 ZZZY= -2.6166 XXYY= -147.0690 XXZZ= -143.0044 YYZZ= -50.2405 XXYZ= 1.4054 YYXZ= -0.2376 ZZXY= 3.0344 N-N= 2.176648413747D+02 E-N=-9.746899569241D+02 KE= 2.314624051289D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.008720869 0.011611850 0.001462859 2 6 -0.000897153 -0.002862601 -0.006065506 3 1 -0.002413670 0.008007791 0.000828962 4 1 0.000998250 -0.003610873 0.007220287 5 6 -0.000941645 -0.005960170 0.002357510 6 1 -0.001720927 0.002812334 -0.007720090 7 1 0.005195514 0.005089620 0.003895921 8 6 -0.010645148 0.008882632 -0.003697550 9 1 -0.001672101 0.003764835 -0.008051329 10 6 -0.004716983 -0.009151816 0.002961555 11 1 -0.006004638 -0.004479538 -0.004598011 12 1 0.001885302 -0.003431232 0.007763774 13 1 -0.005718715 -0.006147008 -0.004026305 14 6 0.009347099 -0.002644576 0.004032620 15 1 0.004874686 0.006104386 0.003908405 16 1 0.003709259 -0.007985634 -0.000273102 ------------------------------------------------------------------- Cartesian Forces: Max 0.011611850 RMS 0.005557836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020164649 RMS 0.004836407 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09173 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27374 0.31425 0.31508 Eigenvalues --- 0.35142 0.35197 0.35472 0.35559 0.36328 Eigenvalues --- 0.36599 0.36629 0.36671 0.36794 0.36797 Eigenvalues --- 0.62818 0.62860 RFO step: Lambda=-3.47375750D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01782825 RMS(Int)= 0.00004840 Iteration 2 RMS(Cart)= 0.00007092 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85208 0.00233 0.00000 0.00733 0.00733 2.85941 R2 2.03572 0.00902 0.00000 0.02460 0.02460 2.06032 R3 2.48778 0.02016 0.00000 0.03192 0.03192 2.51970 R4 2.05357 0.00840 0.00000 0.02362 0.02362 2.07719 R5 2.04776 0.00813 0.00000 0.02263 0.02263 2.07039 R6 2.93529 0.00434 0.00000 0.01564 0.01564 2.95093 R7 2.05445 0.00838 0.00000 0.02362 0.02362 2.07807 R8 2.04915 0.00824 0.00000 0.02302 0.02302 2.07217 R9 2.85054 0.00230 0.00000 0.00721 0.00721 2.85774 R10 2.03155 0.00927 0.00000 0.02509 0.02509 2.05664 R11 2.48746 0.02001 0.00000 0.03166 0.03166 2.51913 R12 2.02853 0.00878 0.00000 0.02364 0.02364 2.05217 R13 2.03045 0.00870 0.00000 0.02349 0.02349 2.05394 R14 2.03109 0.00873 0.00000 0.02362 0.02362 2.05471 R15 2.02858 0.00880 0.00000 0.02370 0.02370 2.05228 A1 2.01233 -0.00075 0.00000 -0.00441 -0.00441 2.00791 A2 2.18218 0.00027 0.00000 0.00119 0.00118 2.18336 A3 2.08866 0.00049 0.00000 0.00319 0.00318 2.09184 A4 1.90356 0.00015 0.00000 0.00307 0.00307 1.90663 A5 1.92483 -0.00049 0.00000 -0.00447 -0.00446 1.92036 A6 1.95245 0.00060 0.00000 0.00233 0.00233 1.95478 A7 1.88277 0.00025 0.00000 0.00225 0.00225 1.88502 A8 1.89297 -0.00044 0.00000 -0.00183 -0.00183 1.89113 A9 1.90571 -0.00008 0.00000 -0.00129 -0.00129 1.90442 A10 1.89615 -0.00051 0.00000 -0.00442 -0.00442 1.89174 A11 1.90803 0.00013 0.00000 0.00190 0.00190 1.90994 A12 1.95077 0.00038 0.00000 0.00137 0.00137 1.95214 A13 1.87679 0.00020 0.00000 0.00204 0.00205 1.87883 A14 1.91506 0.00008 0.00000 0.00019 0.00019 1.91524 A15 1.91546 -0.00029 0.00000 -0.00107 -0.00108 1.91438 A16 2.01665 -0.00105 0.00000 -0.00617 -0.00617 2.01048 A17 2.17352 0.00037 0.00000 0.00163 0.00162 2.17514 A18 2.09290 0.00068 0.00000 0.00444 0.00443 2.09733 A19 2.12659 0.00052 0.00000 0.00316 0.00316 2.12975 A20 2.12546 -0.00032 0.00000 -0.00195 -0.00195 2.12351 A21 2.03113 -0.00020 0.00000 -0.00121 -0.00122 2.02991 A22 2.12861 -0.00034 0.00000 -0.00206 -0.00206 2.12655 A23 2.12543 0.00053 0.00000 0.00327 0.00327 2.12870 A24 2.02915 -0.00020 0.00000 -0.00121 -0.00121 2.02794 D1 1.00384 -0.00001 0.00000 0.00124 0.00124 1.00509 D2 3.06842 0.00010 0.00000 0.00320 0.00320 3.07162 D3 -1.09018 0.00006 0.00000 0.00002 0.00002 -1.09016 D4 -2.14348 -0.00015 0.00000 -0.00556 -0.00555 -2.14904 D5 -0.07890 -0.00004 0.00000 -0.00360 -0.00360 -0.08251 D6 2.04568 -0.00008 0.00000 -0.00679 -0.00678 2.03890 D7 -3.13895 0.00009 0.00000 0.00398 0.00398 -3.13497 D8 0.00597 0.00011 0.00000 0.00465 0.00466 0.01063 D9 -0.00333 -0.00006 0.00000 -0.00313 -0.00314 -0.00647 D10 3.14159 -0.00004 0.00000 -0.00246 -0.00246 3.13913 D11 0.93447 0.00022 0.00000 0.01043 0.01043 0.94490 D12 2.97783 0.00025 0.00000 0.01144 0.01144 2.98927 D13 -1.18116 0.00022 0.00000 0.01229 0.01229 -1.16887 D14 -1.16575 -0.00005 0.00000 0.00637 0.00637 -1.15938 D15 0.87762 -0.00002 0.00000 0.00738 0.00738 0.88500 D16 3.00181 -0.00005 0.00000 0.00823 0.00823 3.01004 D17 3.07001 -0.00006 0.00000 0.00543 0.00543 3.07544 D18 -1.16981 -0.00003 0.00000 0.00644 0.00644 -1.16337 D19 0.95438 -0.00006 0.00000 0.00729 0.00729 0.96168 D20 1.01615 -0.00028 0.00000 -0.00810 -0.00809 1.00806 D21 -2.10906 -0.00014 0.00000 -0.00093 -0.00094 -2.11000 D22 -1.08849 0.00006 0.00000 -0.00355 -0.00355 -1.09204 D23 2.06949 0.00021 0.00000 0.00361 0.00361 2.07309 D24 3.13605 -0.00006 0.00000 -0.00552 -0.00551 3.13055 D25 0.01085 0.00008 0.00000 0.00165 0.00164 0.01249 D26 -0.01139 -0.00010 0.00000 -0.00430 -0.00431 -0.01570 D27 3.13174 -0.00009 0.00000 -0.00405 -0.00406 3.12768 D28 -3.13593 0.00006 0.00000 0.00326 0.00327 -3.13266 D29 0.00721 0.00007 0.00000 0.00351 0.00352 0.01073 Item Value Threshold Converged? Maximum Force 0.020165 0.000450 NO RMS Force 0.004836 0.000300 NO Maximum Displacement 0.049529 0.001800 NO RMS Displacement 0.017836 0.001200 NO Predicted change in Energy=-1.752866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703427 0.138329 -0.288789 2 6 0 -0.665672 0.926271 0.480491 3 1 0 -1.018753 1.958930 0.611607 4 1 0 -0.523002 0.488388 1.474600 5 6 0 0.707301 0.966630 -0.262341 6 1 0 0.539351 1.343943 -1.281504 7 1 0 1.376849 1.670291 0.246552 8 6 0 1.354463 -0.398782 -0.323499 9 1 0 -1.959863 0.545074 -1.267307 10 6 0 -2.285680 -0.982989 0.137235 11 1 0 -3.021946 -1.512443 -0.460177 12 1 0 -2.050474 -1.415503 1.106233 13 1 0 0.758780 -1.172675 -0.803824 14 6 0 2.552156 -0.692720 0.182655 15 1 0 3.166417 0.057046 0.675364 16 1 0 2.970793 -1.693167 0.125301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513136 0.000000 3 H 2.143381 1.099201 0.000000 4 H 2.150694 1.095605 1.775675 0.000000 5 C 2.549194 1.561564 2.174329 2.181587 0.000000 6 H 2.732955 2.175122 2.527799 3.075171 1.099666 7 H 3.481609 2.186364 2.440387 2.552338 1.096543 8 C 3.104897 2.546196 3.473526 2.746835 1.512253 9 H 1.090274 2.207948 2.532784 3.096100 2.881220 10 C 1.333368 2.527355 3.238059 2.657166 3.594247 11 H 2.119649 3.519120 4.148727 3.740509 4.482435 12 H 2.116819 2.791618 3.563131 2.468534 3.892669 13 H 2.836628 2.843256 3.869111 3.097307 2.207370 14 C 4.361524 3.614451 4.468405 3.538465 2.520904 15 H 4.965036 3.934265 4.597486 3.799559 2.784580 16 H 5.037279 4.495720 5.430542 4.334327 3.513998 6 7 8 9 10 6 H 0.000000 7 H 1.772812 0.000000 8 C 2.149250 2.146281 0.000000 9 H 2.623826 3.832953 3.573009 0.000000 10 C 3.925333 4.523933 3.715403 2.100922 0.000000 11 H 4.638573 5.475277 4.517950 2.452112 1.085960 12 H 4.474709 4.691238 3.830333 3.079897 1.086898 13 H 2.570933 3.093179 1.088329 3.249077 3.192227 14 C 3.216076 2.639934 1.333064 4.898249 4.846750 15 H 3.519505 2.447242 2.118652 5.503716 5.576435 16 H 4.137034 3.724004 2.118815 5.591104 5.304244 11 12 13 14 15 11 H 0.000000 12 H 1.845752 0.000000 13 H 3.811486 3.405759 0.000000 14 C 5.670608 4.749696 2.102307 0.000000 15 H 6.484488 5.437830 3.081709 1.087304 0.000000 16 H 6.023982 5.123714 2.455033 1.086020 1.845016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703123 0.139825 -0.288455 2 6 0 -0.665120 0.925157 0.483156 3 1 0 -1.017650 1.957669 0.616893 4 1 0 -0.522952 0.484585 1.476148 5 6 0 0.708066 0.966690 -0.259217 6 1 0 0.540591 1.346772 -1.277429 7 1 0 1.377882 1.668633 0.251692 8 6 0 1.354472 -0.398923 -0.323795 9 1 0 -1.959078 0.549282 -1.265966 10 6 0 -2.286118 -0.982278 0.134476 11 1 0 -3.022530 -1.509746 -0.464512 12 1 0 -2.051404 -1.417467 1.102396 13 1 0 0.758476 -1.171215 -0.806302 14 6 0 2.551870 -0.694866 0.181891 15 1 0 3.166428 0.053257 0.676723 16 1 0 2.969956 -1.695396 0.122017 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8691795 1.9115023 1.6404077 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0414687985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 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=4907498. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.336339608 A.U. after 11 cycles Convg = 0.7386D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000157814 -0.000395293 0.000629094 2 6 -0.000686204 -0.000897773 -0.000069323 3 1 0.000140945 0.000010426 -0.000108252 4 1 0.000131670 0.000118228 0.000077138 5 6 0.000810003 -0.000836586 0.000209512 6 1 -0.000091932 0.000131605 -0.000084234 7 1 -0.000256805 0.000085912 0.000052735 8 6 0.000687465 0.000351726 0.000454616 9 1 -0.000292730 -0.000397131 0.000035491 10 6 0.000362912 0.000694874 -0.000531795 11 1 0.000257167 0.000413738 -0.000015672 12 1 0.000218663 0.000438419 -0.000128582 13 1 0.000306965 -0.000101694 0.000221519 14 6 -0.000942361 -0.000024879 -0.000391195 15 1 -0.000438904 0.000149023 -0.000180464 16 1 -0.000364668 0.000259404 -0.000170588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942361 RMS 0.000396539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001939105 RMS 0.000415178 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.62D-03 DEPred=-1.75D-03 R= 9.24D-01 SS= 1.41D+00 RLast= 9.60D-02 DXNew= 5.0454D-01 2.8789D-01 Trust test= 9.24D-01 RLast= 9.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00654 0.01718 0.01728 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04153 Eigenvalues --- 0.04154 0.05430 0.05441 0.09178 0.09185 Eigenvalues --- 0.12734 0.12739 0.15968 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16072 0.21967 0.21986 Eigenvalues --- 0.22000 0.22015 0.27420 0.31446 0.31540 Eigenvalues --- 0.34936 0.35193 0.35443 0.35524 0.36309 Eigenvalues --- 0.36597 0.36637 0.36684 0.36796 0.37072 Eigenvalues --- 0.62838 0.66280 RFO step: Lambda=-2.19633694D-05 EMin= 2.30197987D-03 Quartic linear search produced a step of -0.05221. Iteration 1 RMS(Cart)= 0.00352129 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85941 -0.00088 -0.00038 -0.00223 -0.00261 2.85680 R2 2.06032 -0.00011 -0.00128 0.00110 -0.00018 2.06014 R3 2.51970 -0.00189 -0.00167 -0.00101 -0.00268 2.51702 R4 2.07719 -0.00005 -0.00123 0.00121 -0.00003 2.07716 R5 2.07039 0.00004 -0.00118 0.00139 0.00021 2.07061 R6 2.95093 -0.00030 -0.00082 -0.00017 -0.00099 2.94994 R7 2.07807 0.00014 -0.00123 0.00171 0.00047 2.07854 R8 2.07217 -0.00008 -0.00120 0.00110 -0.00010 2.07206 R9 2.85774 -0.00088 -0.00038 -0.00225 -0.00263 2.85511 R10 2.05664 -0.00019 -0.00131 0.00093 -0.00038 2.05626 R11 2.51913 -0.00194 -0.00165 -0.00111 -0.00276 2.51637 R12 2.05217 -0.00037 -0.00123 0.00039 -0.00084 2.05133 R13 2.05394 -0.00024 -0.00123 0.00071 -0.00052 2.05342 R14 2.05471 -0.00023 -0.00123 0.00074 -0.00049 2.05422 R15 2.05228 -0.00037 -0.00124 0.00040 -0.00084 2.05144 A1 2.00791 0.00070 0.00023 0.00357 0.00380 2.01171 A2 2.18336 -0.00041 -0.00006 -0.00170 -0.00176 2.18160 A3 2.09184 -0.00029 -0.00017 -0.00187 -0.00204 2.08980 A4 1.90663 0.00010 -0.00016 0.00038 0.00022 1.90685 A5 1.92036 0.00020 0.00023 0.00197 0.00220 1.92256 A6 1.95478 -0.00020 -0.00012 -0.00078 -0.00090 1.95388 A7 1.88502 -0.00001 -0.00012 0.00030 0.00018 1.88519 A8 1.89113 -0.00008 0.00010 -0.00170 -0.00161 1.88953 A9 1.90442 -0.00002 0.00007 -0.00019 -0.00012 1.90430 A10 1.89174 -0.00004 0.00023 -0.00116 -0.00093 1.89080 A11 1.90994 -0.00014 -0.00010 -0.00130 -0.00139 1.90854 A12 1.95214 -0.00012 -0.00007 -0.00043 -0.00051 1.95163 A13 1.87883 -0.00001 -0.00011 0.00005 -0.00006 1.87877 A14 1.91524 0.00009 -0.00001 0.00080 0.00079 1.91604 A15 1.91438 0.00022 0.00006 0.00202 0.00207 1.91645 A16 2.01048 0.00049 0.00032 0.00233 0.00265 2.01313 A17 2.17514 -0.00032 -0.00008 -0.00128 -0.00136 2.17378 A18 2.09733 -0.00018 -0.00023 -0.00107 -0.00130 2.09603 A19 2.12975 -0.00013 -0.00017 -0.00062 -0.00078 2.12897 A20 2.12351 -0.00039 0.00010 -0.00242 -0.00232 2.12120 A21 2.02991 0.00052 0.00006 0.00303 0.00309 2.03301 A22 2.12655 -0.00040 0.00011 -0.00246 -0.00235 2.12420 A23 2.12870 -0.00011 -0.00017 -0.00049 -0.00067 2.12803 A24 2.02794 0.00051 0.00006 0.00295 0.00301 2.03095 D1 1.00509 -0.00012 -0.00006 -0.00357 -0.00364 1.00145 D2 3.07162 0.00005 -0.00017 -0.00182 -0.00198 3.06964 D3 -1.09016 0.00003 0.00000 -0.00120 -0.00120 -1.09137 D4 -2.14904 -0.00013 0.00029 -0.00404 -0.00375 -2.15278 D5 -0.08251 0.00004 0.00019 -0.00228 -0.00209 -0.08459 D6 2.03890 0.00002 0.00035 -0.00166 -0.00131 2.03759 D7 -3.13497 -0.00003 -0.00021 -0.00062 -0.00083 -3.13579 D8 0.01063 0.00002 -0.00024 0.00087 0.00063 0.01125 D9 -0.00647 -0.00003 0.00016 -0.00106 -0.00090 -0.00736 D10 3.13913 0.00002 0.00013 0.00043 0.00056 3.13969 D11 0.94490 0.00000 -0.00054 0.00075 0.00021 0.94511 D12 2.98927 -0.00011 -0.00060 -0.00056 -0.00116 2.98811 D13 -1.16887 -0.00001 -0.00064 0.00081 0.00016 -1.16870 D14 -1.15938 0.00004 -0.00033 0.00189 0.00156 -1.15782 D15 0.88500 -0.00007 -0.00039 0.00058 0.00019 0.88519 D16 3.01004 0.00003 -0.00043 0.00195 0.00152 3.01156 D17 3.07544 0.00011 -0.00028 0.00260 0.00231 3.07776 D18 -1.16337 0.00000 -0.00034 0.00128 0.00095 -1.16242 D19 0.96168 0.00010 -0.00038 0.00265 0.00227 0.96394 D20 1.00806 -0.00003 0.00042 -0.00511 -0.00469 1.00337 D21 -2.11000 -0.00001 0.00005 -0.00435 -0.00430 -2.11430 D22 -1.09204 0.00004 0.00019 -0.00390 -0.00372 -1.09575 D23 2.07309 0.00006 -0.00019 -0.00315 -0.00333 2.06976 D24 3.13055 -0.00013 0.00029 -0.00565 -0.00536 3.12519 D25 0.01249 -0.00012 -0.00009 -0.00489 -0.00498 0.00752 D26 -0.01570 -0.00001 0.00022 -0.00061 -0.00038 -0.01608 D27 3.12768 0.00005 0.00021 0.00111 0.00132 3.12900 D28 -3.13266 0.00000 -0.00017 0.00014 -0.00003 -3.13269 D29 0.01073 0.00005 -0.00018 0.00186 0.00167 0.01240 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.010864 0.001800 NO RMS Displacement 0.003522 0.001200 NO Predicted change in Energy=-1.580139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.701795 0.138930 -0.289671 2 6 0 -0.665894 0.925250 0.481047 3 1 0 -1.017514 1.958622 0.610342 4 1 0 -0.523778 0.488703 1.475947 5 6 0 0.707212 0.964926 -0.260479 6 1 0 0.539307 1.343239 -1.279549 7 1 0 1.375369 1.668996 0.249558 8 6 0 1.352102 -0.400023 -0.321574 9 1 0 -1.960141 0.543990 -1.268277 10 6 0 -2.282149 -0.981985 0.135570 11 1 0 -3.018083 -1.510820 -0.461989 12 1 0 -2.045210 -1.412294 1.104820 13 1 0 0.756184 -1.175811 -0.798075 14 6 0 2.549880 -0.692504 0.181369 15 1 0 3.163597 0.059969 0.670042 16 1 0 2.968208 -1.692567 0.123516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511753 0.000000 3 H 2.142322 1.099187 0.000000 4 H 2.151156 1.095717 1.775869 0.000000 5 C 2.546848 1.561043 2.172658 2.181124 0.000000 6 H 2.729974 2.174149 2.524694 3.074597 1.099917 7 H 3.478622 2.184834 2.437199 2.550271 1.096488 8 C 3.101253 2.544181 3.470844 2.745877 1.510861 9 H 1.090177 2.209201 2.533562 3.097896 2.882293 10 C 1.331950 2.523724 3.236029 2.655448 3.589373 11 H 2.117542 3.515189 4.145986 3.738348 4.477471 12 H 2.113962 2.784909 3.558616 2.462981 3.884719 13 H 2.833493 2.841288 3.867082 3.095172 2.207751 14 C 4.357740 3.612220 4.465287 3.538157 2.517485 15 H 4.959770 3.930576 4.592400 3.798688 2.778245 16 H 5.033293 4.493049 5.427169 4.333703 3.510246 6 7 8 9 10 6 H 0.000000 7 H 1.772932 0.000000 8 C 2.148793 2.146526 0.000000 9 H 2.624151 3.833418 3.571885 0.000000 10 C 3.920440 4.518643 3.708833 2.098351 0.000000 11 H 4.633475 5.469913 4.511331 2.447772 1.085515 12 H 4.467428 4.682540 3.821128 3.076666 1.086624 13 H 2.573804 3.094165 1.088126 3.249189 3.184451 14 C 3.212621 2.638334 1.331604 4.895986 4.840909 15 H 3.512063 2.442035 2.115753 5.499459 5.570231 16 H 4.133313 3.721979 2.116737 5.588193 5.298238 11 12 13 14 15 11 H 0.000000 12 H 1.846911 0.000000 13 H 3.803982 3.394811 0.000000 14 C 5.664430 4.741910 2.100057 0.000000 15 H 6.477811 5.430309 3.078661 1.087044 0.000000 16 H 6.017602 5.116236 2.451411 1.085575 1.846145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.701653 0.139483 -0.289137 2 6 0 -0.665624 0.924844 0.482388 3 1 0 -1.017097 1.958128 0.612781 4 1 0 -0.523549 0.487226 1.476823 5 6 0 0.707471 0.965110 -0.259126 6 1 0 0.539598 1.344522 -1.277793 7 1 0 1.375738 1.668547 0.251640 8 6 0 1.352167 -0.399865 -0.321676 9 1 0 -1.959963 0.545613 -1.267309 10 6 0 -2.282155 -0.981798 0.134932 11 1 0 -3.018177 -1.509899 -0.463168 12 1 0 -2.045256 -1.413164 1.103723 13 1 0 0.756130 -1.175066 -0.798982 14 6 0 2.549915 -0.693045 0.180933 15 1 0 3.163749 0.058825 0.670386 16 1 0 2.968102 -1.693106 0.122015 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8817694 1.9158706 1.6439028 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2223483723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4907498. SCF Done: E(RB3LYP) = -233.336356525 A.U. after 9 cycles Convg = 0.5803D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000218830 0.000297169 0.000142062 2 6 -0.000417657 -0.000110959 -0.000124987 3 1 0.000050736 0.000022215 0.000024937 4 1 -0.000026253 0.000036875 -0.000045440 5 6 0.000320358 -0.000308064 -0.000050999 6 1 -0.000009996 0.000081836 0.000015781 7 1 -0.000024105 -0.000031968 -0.000019672 8 6 -0.000137937 0.000274947 -0.000038868 9 1 -0.000029307 -0.000056565 0.000041704 10 6 -0.000192785 -0.000298949 0.000002909 11 1 0.000078018 0.000061382 0.000004933 12 1 0.000035866 0.000081580 -0.000025693 13 1 0.000034593 0.000020561 0.000060710 14 6 0.000255489 -0.000160961 0.000038037 15 1 -0.000084581 0.000022996 -0.000021246 16 1 -0.000071269 0.000067902 -0.000004168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417657 RMS 0.000139825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000263390 RMS 0.000069471 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.69D-05 DEPred=-1.58D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 1.71D-02 DXNew= 5.0454D-01 5.1360D-02 Trust test= 1.07D+00 RLast= 1.71D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00627 0.00647 0.01714 0.01726 Eigenvalues --- 0.03191 0.03194 0.03196 0.03207 0.04156 Eigenvalues --- 0.04204 0.05411 0.05452 0.09059 0.09173 Eigenvalues --- 0.12716 0.12771 0.14751 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.21824 0.21978 Eigenvalues --- 0.22000 0.22762 0.27874 0.30179 0.31470 Eigenvalues --- 0.34955 0.35183 0.35419 0.35546 0.36247 Eigenvalues --- 0.36503 0.36621 0.36657 0.36721 0.36796 Eigenvalues --- 0.62827 0.70713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.06907295D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05989 -0.05989 Iteration 1 RMS(Cart)= 0.00165660 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85680 -0.00021 -0.00016 -0.00071 -0.00087 2.85593 R2 2.06014 -0.00005 -0.00001 -0.00014 -0.00015 2.05999 R3 2.51702 0.00016 -0.00016 0.00030 0.00014 2.51716 R4 2.07716 0.00001 0.00000 0.00004 0.00004 2.07720 R5 2.07061 -0.00006 0.00001 -0.00015 -0.00014 2.07046 R6 2.94994 0.00026 -0.00006 0.00103 0.00098 2.95092 R7 2.07854 0.00001 0.00003 0.00006 0.00009 2.07863 R8 2.07206 -0.00004 -0.00001 -0.00011 -0.00012 2.07194 R9 2.85511 -0.00020 -0.00016 -0.00067 -0.00083 2.85429 R10 2.05626 -0.00006 -0.00002 -0.00015 -0.00017 2.05609 R11 2.51637 0.00011 -0.00017 0.00021 0.00004 2.51641 R12 2.05133 -0.00009 -0.00005 -0.00023 -0.00028 2.05104 R13 2.05342 -0.00005 -0.00003 -0.00012 -0.00015 2.05327 R14 2.05422 -0.00004 -0.00003 -0.00011 -0.00014 2.05407 R15 2.05144 -0.00009 -0.00005 -0.00024 -0.00029 2.05115 A1 2.01171 0.00005 0.00023 0.00031 0.00054 2.01225 A2 2.18160 0.00002 -0.00011 0.00009 -0.00001 2.18159 A3 2.08980 -0.00007 -0.00012 -0.00042 -0.00054 2.08927 A4 1.90685 0.00002 0.00001 0.00062 0.00063 1.90748 A5 1.92256 -0.00006 0.00013 -0.00043 -0.00030 1.92226 A6 1.95388 0.00012 -0.00005 0.00069 0.00063 1.95451 A7 1.88519 0.00000 0.00001 -0.00037 -0.00036 1.88483 A8 1.88953 -0.00006 -0.00010 -0.00026 -0.00036 1.88917 A9 1.90430 -0.00003 -0.00001 -0.00027 -0.00028 1.90402 A10 1.89080 -0.00008 -0.00006 -0.00043 -0.00049 1.89031 A11 1.90854 -0.00002 -0.00008 -0.00017 -0.00026 1.90829 A12 1.95163 0.00014 -0.00003 0.00082 0.00079 1.95242 A13 1.87877 0.00000 0.00000 -0.00046 -0.00047 1.87831 A14 1.91604 0.00002 0.00005 0.00054 0.00059 1.91662 A15 1.91645 -0.00006 0.00012 -0.00034 -0.00022 1.91623 A16 2.01313 0.00000 0.00016 0.00002 0.00017 2.01331 A17 2.17378 0.00005 -0.00008 0.00023 0.00014 2.17392 A18 2.09603 -0.00004 -0.00008 -0.00025 -0.00032 2.09571 A19 2.12897 -0.00001 -0.00005 -0.00005 -0.00010 2.12887 A20 2.12120 -0.00008 -0.00014 -0.00052 -0.00066 2.12054 A21 2.03301 0.00009 0.00019 0.00057 0.00076 2.03376 A22 2.12420 -0.00008 -0.00014 -0.00051 -0.00065 2.12355 A23 2.12803 -0.00001 -0.00004 -0.00004 -0.00008 2.12795 A24 2.03095 0.00008 0.00018 0.00055 0.00073 2.03168 D1 1.00145 0.00001 -0.00022 -0.00109 -0.00131 1.00014 D2 3.06964 -0.00001 -0.00012 -0.00143 -0.00154 3.06809 D3 -1.09137 0.00000 -0.00007 -0.00161 -0.00168 -1.09305 D4 -2.15278 -0.00001 -0.00022 -0.00187 -0.00210 -2.15488 D5 -0.08459 -0.00003 -0.00013 -0.00221 -0.00233 -0.08692 D6 2.03759 -0.00002 -0.00008 -0.00239 -0.00247 2.03512 D7 -3.13579 0.00002 -0.00005 0.00093 0.00088 -3.13492 D8 0.01125 0.00001 0.00004 0.00061 0.00065 0.01191 D9 -0.00736 0.00001 -0.00005 0.00012 0.00007 -0.00730 D10 3.13969 0.00000 0.00003 -0.00019 -0.00016 3.13952 D11 0.94511 0.00006 0.00001 0.00303 0.00304 0.94815 D12 2.98811 0.00001 -0.00007 0.00213 0.00207 2.99018 D13 -1.16870 0.00001 0.00001 0.00213 0.00213 -1.16657 D14 -1.15782 0.00001 0.00009 0.00201 0.00210 -1.15572 D15 0.88519 -0.00005 0.00001 0.00111 0.00113 0.88631 D16 3.01156 -0.00005 0.00009 0.00110 0.00119 3.01275 D17 3.07776 0.00005 0.00014 0.00274 0.00288 3.08064 D18 -1.16242 0.00000 0.00006 0.00185 0.00191 -1.16052 D19 0.96394 0.00000 0.00014 0.00184 0.00198 0.96592 D20 1.00337 -0.00003 -0.00028 -0.00267 -0.00295 1.00042 D21 -2.11430 -0.00002 -0.00026 -0.00244 -0.00270 -2.11700 D22 -1.09575 -0.00003 -0.00022 -0.00303 -0.00325 -1.09900 D23 2.06976 -0.00002 -0.00020 -0.00279 -0.00299 2.06677 D24 3.12519 0.00000 -0.00032 -0.00258 -0.00290 3.12228 D25 0.00752 0.00000 -0.00030 -0.00235 -0.00265 0.00487 D26 -0.01608 0.00001 -0.00002 0.00013 0.00011 -0.01597 D27 3.12900 -0.00001 0.00008 -0.00032 -0.00024 3.12876 D28 -3.13269 0.00001 0.00000 0.00038 0.00037 -3.13231 D29 0.01240 0.00000 0.00010 -0.00008 0.00002 0.01242 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.004551 0.001800 NO RMS Displacement 0.001656 0.001200 NO Predicted change in Energy=-1.048844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702229 0.139159 -0.289750 2 6 0 -0.667000 0.925988 0.480452 3 1 0 -1.017941 1.959755 0.608605 4 1 0 -0.526027 0.490569 1.475926 5 6 0 0.707582 0.964609 -0.259478 6 1 0 0.541046 1.344639 -1.278185 7 1 0 1.375565 1.667723 0.251967 8 6 0 1.351806 -0.400147 -0.321082 9 1 0 -1.961159 0.543307 -1.268492 10 6 0 -2.281431 -0.982420 0.135536 11 1 0 -3.016459 -1.512070 -0.462144 12 1 0 -2.043681 -1.411834 1.104897 13 1 0 0.755148 -1.175977 -0.796378 14 6 0 2.550128 -0.693063 0.180367 15 1 0 3.164207 0.059631 0.668078 16 1 0 2.967739 -1.693248 0.122280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511295 0.000000 3 H 2.142397 1.099208 0.000000 4 H 2.150478 1.095642 1.775594 0.000000 5 C 2.547445 1.561559 2.172859 2.181314 0.000000 6 H 2.731752 2.174270 2.523645 3.074607 1.099965 7 H 3.478906 2.185051 2.437487 2.549474 1.096424 8 C 3.101445 2.544930 3.471189 2.747520 1.510423 9 H 1.090099 2.209094 2.533669 3.097454 2.884057 10 C 1.332022 2.523366 3.236757 2.654767 3.589033 11 H 2.117422 3.514622 4.146583 3.737504 4.476996 12 H 2.113577 2.783988 3.558941 2.461722 3.883097 13 H 2.832836 2.840961 3.866606 3.095506 2.207404 14 C 4.358457 3.614041 4.466760 3.541495 2.517203 15 H 4.960440 3.932420 4.593949 3.802124 2.777472 16 H 5.033497 4.494443 5.428313 4.336798 3.509736 6 7 8 9 10 6 H 0.000000 7 H 1.772617 0.000000 8 C 2.148873 2.145935 0.000000 9 H 2.627405 3.835340 3.572594 0.000000 10 C 3.921758 4.517791 3.707823 2.098026 0.000000 11 H 4.634927 5.469087 4.509768 2.447127 1.085365 12 H 4.467442 4.680000 3.819195 3.076095 1.086546 13 H 2.575167 3.093635 1.088035 3.249178 3.182255 14 C 3.211855 2.637809 1.331626 4.896888 4.840424 15 H 3.510009 2.440973 2.115333 5.500330 5.569959 16 H 4.132663 3.721285 2.116582 5.588422 5.297097 11 12 13 14 15 11 H 0.000000 12 H 1.847150 0.000000 13 H 3.801275 3.391743 0.000000 14 C 5.663080 4.740724 2.099807 0.000000 15 H 6.476749 5.429375 3.078136 1.086970 0.000000 16 H 6.015397 5.114592 2.450930 1.085423 1.846369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702043 0.139244 -0.289381 2 6 0 -0.666917 0.925716 0.481324 3 1 0 -1.017949 1.959381 0.610054 4 1 0 -0.525957 0.489738 1.476555 5 6 0 0.707699 0.964875 -0.258515 6 1 0 0.541181 1.345477 -1.277013 7 1 0 1.375598 1.667751 0.253366 8 6 0 1.352038 -0.399791 -0.320871 9 1 0 -1.960958 0.543934 -1.267904 10 6 0 -2.281174 -0.982626 0.135233 11 1 0 -3.016128 -1.511994 -0.462788 12 1 0 -2.043435 -1.412577 1.104358 13 1 0 0.755468 -1.175398 -0.796643 14 6 0 2.550359 -0.692896 0.180468 15 1 0 3.164352 0.059567 0.668643 16 1 0 2.968056 -1.693014 0.121828 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8808576 1.9160782 1.6436779 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2249079412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4907498. SCF Done: E(RB3LYP) = -233.336357852 A.U. after 8 cycles Convg = 0.4740D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000101305 0.000133828 -0.000029709 2 6 -0.000121928 -0.000011250 -0.000011725 3 1 0.000041909 0.000001120 -0.000012479 4 1 0.000007120 0.000005010 0.000012339 5 6 0.000070211 -0.000071683 -0.000054770 6 1 -0.000001279 0.000010666 0.000003776 7 1 -0.000022813 0.000020265 0.000022650 8 6 -0.000124187 0.000071697 -0.000011557 9 1 -0.000016490 0.000002605 -0.000003509 10 6 -0.000051222 -0.000129985 0.000030388 11 1 0.000002514 0.000002532 -0.000004450 12 1 -0.000003287 -0.000001587 0.000010551 13 1 -0.000009728 -0.000012783 0.000005907 14 6 0.000123772 -0.000030612 0.000032929 15 1 0.000003789 0.000005820 0.000013608 16 1 0.000000315 0.000004358 -0.000003949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133828 RMS 0.000050095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000141724 RMS 0.000027028 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.33D-06 DEPred=-1.05D-06 R= 1.27D+00 SS= 1.41D+00 RLast= 1.12D-02 DXNew= 5.0454D-01 3.3466D-02 Trust test= 1.27D+00 RLast= 1.12D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.00492 0.00647 0.01713 0.01752 Eigenvalues --- 0.03169 0.03194 0.03196 0.03223 0.04144 Eigenvalues --- 0.04232 0.05334 0.05451 0.08613 0.09182 Eigenvalues --- 0.12597 0.12958 0.15262 0.15999 0.16000 Eigenvalues --- 0.16000 0.16014 0.16156 0.21720 0.21993 Eigenvalues --- 0.22055 0.22794 0.27487 0.29943 0.31470 Eigenvalues --- 0.35073 0.35175 0.35495 0.35750 0.36376 Eigenvalues --- 0.36616 0.36650 0.36696 0.36796 0.37160 Eigenvalues --- 0.62824 0.70358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.50076284D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25209 -0.25364 0.00155 Iteration 1 RMS(Cart)= 0.00143479 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85593 -0.00004 -0.00021 -0.00012 -0.00034 2.85560 R2 2.05999 0.00001 -0.00004 0.00005 0.00001 2.06000 R3 2.51716 0.00014 0.00004 0.00021 0.00024 2.51740 R4 2.07720 -0.00001 0.00001 -0.00004 -0.00003 2.07717 R5 2.07046 0.00001 -0.00004 0.00008 0.00004 2.07050 R6 2.95092 0.00004 0.00025 0.00005 0.00029 2.95121 R7 2.07863 0.00000 0.00002 0.00002 0.00004 2.07867 R8 2.07194 0.00001 -0.00003 0.00006 0.00003 2.07197 R9 2.85429 -0.00003 -0.00020 -0.00012 -0.00032 2.85396 R10 2.05609 0.00001 -0.00004 0.00007 0.00002 2.05611 R11 2.51641 0.00013 0.00001 0.00019 0.00021 2.51661 R12 2.05104 0.00000 -0.00007 0.00001 -0.00006 2.05098 R13 2.05327 0.00001 -0.00004 0.00005 0.00001 2.05329 R14 2.05407 0.00001 -0.00003 0.00004 0.00001 2.05408 R15 2.05115 0.00000 -0.00007 0.00001 -0.00006 2.05109 A1 2.01225 0.00001 0.00013 0.00010 0.00023 2.01248 A2 2.18159 0.00000 0.00000 -0.00003 -0.00003 2.18156 A3 2.08927 -0.00001 -0.00013 -0.00007 -0.00020 2.08906 A4 1.90748 0.00002 0.00016 0.00022 0.00038 1.90786 A5 1.92226 0.00001 -0.00008 0.00026 0.00018 1.92244 A6 1.95451 0.00001 0.00016 -0.00005 0.00011 1.95462 A7 1.88483 0.00000 -0.00009 0.00004 -0.00005 1.88479 A8 1.88917 -0.00003 -0.00009 -0.00041 -0.00050 1.88867 A9 1.90402 -0.00001 -0.00007 -0.00007 -0.00014 1.90388 A10 1.89031 -0.00001 -0.00012 -0.00011 -0.00023 1.89008 A11 1.90829 -0.00003 -0.00006 -0.00036 -0.00042 1.90786 A12 1.95242 0.00003 0.00020 0.00009 0.00029 1.95271 A13 1.87831 0.00001 -0.00012 0.00001 -0.00010 1.87820 A14 1.91662 0.00000 0.00015 0.00010 0.00025 1.91688 A15 1.91623 0.00001 -0.00006 0.00025 0.00019 1.91643 A16 2.01331 -0.00001 0.00004 0.00001 0.00005 2.01336 A17 2.17392 0.00002 0.00004 0.00005 0.00008 2.17400 A18 2.09571 -0.00001 -0.00008 -0.00005 -0.00013 2.09558 A19 2.12887 -0.00001 -0.00002 -0.00007 -0.00010 2.12877 A20 2.12054 0.00001 -0.00016 0.00004 -0.00012 2.12042 A21 2.03376 0.00000 0.00019 0.00003 0.00022 2.03398 A22 2.12355 0.00001 -0.00016 0.00005 -0.00011 2.12344 A23 2.12795 -0.00001 -0.00002 -0.00007 -0.00009 2.12786 A24 2.03168 0.00000 0.00018 0.00002 0.00020 2.03188 D1 1.00014 -0.00002 -0.00032 -0.00152 -0.00184 0.99830 D2 3.06809 0.00000 -0.00039 -0.00117 -0.00156 3.06653 D3 -1.09305 0.00000 -0.00042 -0.00112 -0.00154 -1.09459 D4 -2.15488 -0.00002 -0.00052 -0.00129 -0.00181 -2.15669 D5 -0.08692 0.00000 -0.00058 -0.00094 -0.00153 -0.08845 D6 2.03512 0.00000 -0.00062 -0.00089 -0.00151 2.03360 D7 -3.13492 0.00000 0.00022 -0.00023 -0.00001 -3.13493 D8 0.01191 0.00000 0.00016 0.00008 0.00024 0.01215 D9 -0.00730 0.00000 0.00002 0.00001 0.00002 -0.00727 D10 3.13952 0.00001 -0.00004 0.00032 0.00027 3.13980 D11 0.94815 0.00001 0.00077 -0.00108 -0.00032 0.94783 D12 2.99018 -0.00001 0.00052 -0.00132 -0.00080 2.98938 D13 -1.16657 0.00000 0.00054 -0.00119 -0.00066 -1.16723 D14 -1.15572 0.00000 0.00053 -0.00105 -0.00052 -1.15624 D15 0.88631 -0.00002 0.00028 -0.00129 -0.00101 0.88530 D16 3.01275 -0.00001 0.00030 -0.00117 -0.00087 3.01188 D17 3.08064 0.00002 0.00072 -0.00084 -0.00012 3.08052 D18 -1.16052 0.00000 0.00048 -0.00108 -0.00060 -1.16112 D19 0.96592 0.00001 0.00049 -0.00095 -0.00046 0.96546 D20 1.00042 0.00000 -0.00074 -0.00118 -0.00192 0.99850 D21 -2.11700 -0.00001 -0.00067 -0.00180 -0.00247 -2.11947 D22 -1.09900 0.00000 -0.00081 -0.00117 -0.00198 -1.10099 D23 2.06677 -0.00001 -0.00075 -0.00179 -0.00254 2.06423 D24 3.12228 -0.00001 -0.00072 -0.00140 -0.00212 3.12016 D25 0.00487 -0.00002 -0.00066 -0.00202 -0.00268 0.00219 D26 -0.01597 0.00001 0.00003 0.00049 0.00052 -0.01545 D27 3.12876 0.00001 -0.00006 0.00068 0.00062 3.12938 D28 -3.13231 0.00000 0.00009 -0.00016 -0.00006 -3.13238 D29 0.01242 0.00000 0.00000 0.00004 0.00004 0.01246 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006148 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-2.068899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702815 0.139779 -0.289863 2 6 0 -0.667481 0.926015 0.480453 3 1 0 -1.017380 1.960151 0.608334 4 1 0 -0.526909 0.490766 1.476082 5 6 0 0.707532 0.963873 -0.259045 6 1 0 0.541268 1.343629 -1.277922 7 1 0 1.375088 1.667399 0.252421 8 6 0 1.351766 -0.400731 -0.319709 9 1 0 -1.962510 0.544605 -1.268127 10 6 0 -2.281605 -0.982419 0.134757 11 1 0 -3.016806 -1.511599 -0.463071 12 1 0 -2.043328 -1.412437 1.103728 13 1 0 0.754578 -1.177320 -0.793125 14 6 0 2.551167 -0.692812 0.179935 15 1 0 3.165845 0.060653 0.665708 16 1 0 2.968885 -1.692931 0.122043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511116 0.000000 3 H 2.142507 1.099191 0.000000 4 H 2.150467 1.095664 1.775568 0.000000 5 C 2.547520 1.561714 2.172611 2.181363 0.000000 6 H 2.731562 2.174249 2.523380 3.074560 1.099986 7 H 3.478676 2.184888 2.436448 2.549393 1.096439 8 C 3.102178 2.545166 3.471006 2.747555 1.510252 9 H 1.090104 2.209097 2.533406 3.097505 2.884988 10 C 1.332151 2.523296 3.237477 2.654879 3.588603 11 H 2.117456 3.514474 4.147126 3.737562 4.476637 12 H 2.113626 2.783844 3.559823 2.461780 3.882169 13 H 2.833161 2.840470 3.866218 3.094192 2.207297 14 C 4.360078 3.615329 4.467244 3.543362 2.517201 15 H 4.962180 3.934152 4.594644 3.805015 2.777459 16 H 5.035203 4.495607 5.428793 4.338494 3.509637 6 7 8 9 10 6 H 0.000000 7 H 1.772578 0.000000 8 C 2.148923 2.145936 0.000000 9 H 2.628201 3.835661 3.574575 0.000000 10 C 3.921068 4.517387 3.707598 2.098025 0.000000 11 H 4.634242 5.468701 4.509878 2.446963 1.085334 12 H 4.466352 4.679283 3.817904 3.076076 1.086552 13 H 2.575988 3.093643 1.088047 3.251649 3.180779 14 C 3.211251 2.637994 1.331735 4.899119 4.841652 15 H 3.508865 2.441158 2.115373 5.502177 5.571769 16 H 4.132060 3.721425 2.116600 5.590867 5.298361 11 12 13 14 15 11 H 0.000000 12 H 1.847255 0.000000 13 H 3.800527 3.388452 0.000000 14 C 5.664467 4.741376 2.099840 0.000000 15 H 6.478525 5.431145 3.078145 1.086974 0.000000 16 H 6.016953 5.115140 2.450825 1.085392 1.846461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702670 0.139499 -0.289318 2 6 0 -0.667462 0.925817 0.481085 3 1 0 -1.017626 1.959826 0.609269 4 1 0 -0.526664 0.490351 1.476587 5 6 0 0.707459 0.964236 -0.258555 6 1 0 0.540980 1.344208 -1.277317 7 1 0 1.374881 1.667811 0.253018 8 6 0 1.352054 -0.400179 -0.319640 9 1 0 -1.962582 0.544507 -1.267450 10 6 0 -2.281110 -0.982963 0.135078 11 1 0 -3.016234 -1.512188 -0.462805 12 1 0 -2.042611 -1.413165 1.103912 13 1 0 0.755022 -1.176808 -0.793189 14 6 0 2.551589 -0.692065 0.179797 15 1 0 3.166116 0.061441 0.665696 16 1 0 2.969569 -1.692056 0.121603 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8845394 1.9153813 1.6430787 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2164382226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4907498. SCF Done: E(RB3LYP) = -233.336358094 A.U. after 8 cycles Convg = 0.4777D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000018159 -0.000007146 -0.000019522 2 6 0.000002966 0.000024938 0.000018199 3 1 -0.000003632 -0.000008508 -0.000010725 4 1 -0.000004561 0.000000774 -0.000001046 5 6 -0.000012931 0.000023786 -0.000009645 6 1 0.000012575 -0.000015352 0.000001634 7 1 0.000001475 0.000002687 0.000005364 8 6 0.000005733 -0.000015161 -0.000003840 9 1 0.000005659 0.000006682 -0.000000933 10 6 0.000021245 0.000010512 0.000009258 11 1 -0.000005437 -0.000017900 -0.000005990 12 1 -0.000010939 -0.000013168 0.000000686 13 1 -0.000013202 -0.000002858 0.000002092 14 6 -0.000005003 0.000028216 -0.000007724 15 1 0.000012791 -0.000007785 0.000011368 16 1 0.000011421 -0.000009718 0.000010825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028216 RMS 0.000011773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020129 RMS 0.000008754 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.42D-07 DEPred=-2.07D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.35D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00240 0.00361 0.00647 0.01705 0.01771 Eigenvalues --- 0.03155 0.03194 0.03196 0.03258 0.04207 Eigenvalues --- 0.04248 0.05437 0.05576 0.09143 0.09388 Eigenvalues --- 0.12656 0.13001 0.15763 0.15999 0.16000 Eigenvalues --- 0.16001 0.16046 0.16411 0.21715 0.21992 Eigenvalues --- 0.22153 0.23100 0.27853 0.30586 0.31471 Eigenvalues --- 0.35164 0.35428 0.35508 0.35762 0.36395 Eigenvalues --- 0.36622 0.36652 0.36770 0.36796 0.37578 Eigenvalues --- 0.62829 0.67240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.35779521D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05926 -0.00950 -0.06302 0.01327 Iteration 1 RMS(Cart)= 0.00073497 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85560 0.00002 -0.00003 0.00001 -0.00002 2.85558 R2 2.06000 0.00000 0.00000 0.00000 0.00000 2.05999 R3 2.51740 0.00002 0.00006 0.00000 0.00005 2.51745 R4 2.07717 -0.00001 0.00000 -0.00003 -0.00003 2.07714 R5 2.07050 0.00000 -0.00001 0.00001 0.00000 2.07051 R6 2.95121 0.00001 0.00008 0.00003 0.00011 2.95132 R7 2.07867 -0.00001 0.00000 -0.00002 -0.00002 2.07865 R8 2.07197 0.00001 0.00000 0.00002 0.00001 2.07198 R9 2.85396 0.00002 -0.00003 0.00001 -0.00001 2.85395 R10 2.05611 0.00001 0.00000 0.00003 0.00002 2.05614 R11 2.51661 0.00002 0.00005 0.00000 0.00005 2.51666 R12 2.05098 0.00001 -0.00001 0.00003 0.00002 2.05101 R13 2.05329 0.00000 0.00000 0.00001 0.00001 2.05329 R14 2.05408 0.00000 0.00000 0.00000 0.00000 2.05409 R15 2.05109 0.00001 -0.00001 0.00003 0.00002 2.05112 A1 2.01248 -0.00001 -0.00001 -0.00002 -0.00003 2.01246 A2 2.18156 0.00000 0.00002 -0.00001 0.00001 2.18157 A3 2.08906 0.00001 -0.00001 0.00003 0.00002 2.08908 A4 1.90786 0.00000 0.00005 0.00001 0.00006 1.90792 A5 1.92244 0.00000 -0.00003 0.00004 0.00000 1.92244 A6 1.95462 -0.00002 0.00005 -0.00012 -0.00007 1.95455 A7 1.88479 0.00000 -0.00002 0.00006 0.00003 1.88482 A8 1.88867 0.00001 -0.00003 0.00002 -0.00001 1.88866 A9 1.90388 0.00000 -0.00002 0.00000 -0.00002 1.90386 A10 1.89008 0.00001 -0.00003 0.00002 0.00000 1.89008 A11 1.90786 0.00000 -0.00002 0.00002 0.00000 1.90787 A12 1.95271 0.00000 0.00006 -0.00004 0.00002 1.95273 A13 1.87820 0.00000 -0.00003 0.00005 0.00002 1.87822 A14 1.91688 -0.00001 0.00003 -0.00017 -0.00013 1.91674 A15 1.91643 0.00000 -0.00003 0.00011 0.00009 1.91651 A16 2.01336 -0.00002 -0.00002 -0.00005 -0.00008 2.01329 A17 2.17400 0.00001 0.00003 0.00004 0.00007 2.17408 A18 2.09558 0.00000 -0.00001 0.00001 0.00001 2.09559 A19 2.12877 0.00000 0.00000 -0.00001 -0.00002 2.12875 A20 2.12042 0.00002 -0.00001 0.00008 0.00007 2.12049 A21 2.03398 -0.00002 0.00001 -0.00007 -0.00006 2.03393 A22 2.12344 0.00002 -0.00001 0.00010 0.00010 2.12354 A23 2.12786 0.00000 0.00000 -0.00003 -0.00003 2.12782 A24 2.03188 -0.00002 0.00001 -0.00007 -0.00006 2.03182 D1 0.99830 0.00000 -0.00013 -0.00056 -0.00069 0.99761 D2 3.06653 0.00000 -0.00014 -0.00046 -0.00061 3.06593 D3 -1.09459 0.00000 -0.00016 -0.00051 -0.00067 -1.09527 D4 -2.15669 -0.00001 -0.00016 -0.00075 -0.00091 -2.15760 D5 -0.08845 0.00000 -0.00018 -0.00065 -0.00083 -0.08928 D6 2.03360 -0.00001 -0.00020 -0.00070 -0.00089 2.03271 D7 -3.13493 0.00001 0.00005 0.00020 0.00026 -3.13467 D8 0.01215 0.00000 0.00004 0.00015 0.00019 0.01234 D9 -0.00727 0.00000 0.00002 0.00001 0.00003 -0.00725 D10 3.13980 0.00000 0.00000 -0.00004 -0.00004 3.13976 D11 0.94783 0.00000 0.00013 0.00043 0.00056 0.94839 D12 2.98938 0.00000 0.00007 0.00051 0.00058 2.98996 D13 -1.16723 0.00001 0.00007 0.00064 0.00071 -1.16652 D14 -1.15624 0.00000 0.00005 0.00047 0.00053 -1.15572 D15 0.88530 0.00001 -0.00001 0.00056 0.00055 0.88585 D16 3.01188 0.00001 -0.00001 0.00069 0.00068 3.01256 D17 3.08052 -0.00001 0.00011 0.00040 0.00050 3.08102 D18 -1.16112 0.00000 0.00005 0.00048 0.00052 -1.16059 D19 0.96546 0.00000 0.00004 0.00061 0.00066 0.96612 D20 0.99850 0.00000 -0.00020 -0.00084 -0.00104 0.99746 D21 -2.11947 -0.00001 -0.00022 -0.00091 -0.00113 -2.12060 D22 -1.10099 -0.00001 -0.00023 -0.00073 -0.00096 -1.10195 D23 2.06423 -0.00001 -0.00025 -0.00080 -0.00105 2.06318 D24 3.12016 0.00000 -0.00020 -0.00076 -0.00096 3.11920 D25 0.00219 0.00000 -0.00022 -0.00082 -0.00105 0.00114 D26 -0.01545 0.00000 0.00004 0.00013 0.00017 -0.01529 D27 3.12938 0.00000 0.00001 0.00002 0.00002 3.12941 D28 -3.13238 0.00000 0.00002 0.00006 0.00007 -3.13230 D29 0.01246 0.00000 -0.00002 -0.00005 -0.00007 0.01239 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-3.560171D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702777 0.139871 -0.289900 2 6 0 -0.667781 0.926510 0.480445 3 1 0 -1.017704 1.960695 0.607722 4 1 0 -0.527526 0.491697 1.476309 5 6 0 0.707527 0.964021 -0.258644 6 1 0 0.541680 1.343816 -1.277563 7 1 0 1.375114 1.667365 0.253048 8 6 0 1.351360 -0.400764 -0.319308 9 1 0 -1.962571 0.544609 -1.268172 10 6 0 -2.280993 -0.982699 0.134604 11 1 0 -3.015809 -1.512275 -0.463368 12 1 0 -2.042614 -1.412707 1.103558 13 1 0 0.753602 -1.177291 -0.792135 14 6 0 2.551054 -0.693083 0.179560 15 1 0 3.166339 0.060228 0.664809 16 1 0 2.968391 -1.693371 0.121633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511108 0.000000 3 H 2.142534 1.099174 0.000000 4 H 2.150463 1.095664 1.775577 0.000000 5 C 2.547501 1.561771 2.172642 2.181401 0.000000 6 H 2.731767 2.174289 2.523196 3.074593 1.099975 7 H 3.478712 2.184947 2.436681 2.549235 1.096446 8 C 3.101758 2.545229 3.471072 2.747897 1.510245 9 H 1.090102 2.209070 2.533190 3.097472 2.885216 10 C 1.332179 2.523319 3.237794 2.654932 3.588260 11 H 2.117482 3.514497 4.147430 3.737620 4.476291 12 H 2.113696 2.783949 3.560356 2.461949 3.881714 13 H 2.832129 2.840029 3.865758 3.093970 2.207250 14 C 4.359964 3.615869 4.467874 3.544421 2.517263 15 H 4.962469 3.935087 4.595786 3.806485 2.777655 16 H 5.034873 4.496028 5.429313 4.339482 3.509680 6 7 8 9 10 6 H 0.000000 7 H 1.772587 0.000000 8 C 2.148812 2.145999 0.000000 9 H 2.628706 3.835991 3.574383 0.000000 10 C 3.921017 4.517077 3.706572 2.098057 0.000000 11 H 4.634209 5.468414 4.508700 2.446996 1.085346 12 H 4.466177 4.678790 3.816757 3.076134 1.086556 13 H 2.576147 3.093663 1.088060 3.251023 3.178911 14 C 3.210880 2.638171 1.331760 4.899043 4.840927 15 H 3.508453 2.441500 2.115454 5.502432 5.571556 16 H 4.131729 3.721605 2.116613 5.590573 5.297288 11 12 13 14 15 11 H 0.000000 12 H 1.847236 0.000000 13 H 3.798521 3.386428 0.000000 14 C 5.663426 4.740614 2.099877 0.000000 15 H 6.478001 5.430950 3.078220 1.086977 0.000000 16 H 6.015453 5.114012 2.450837 1.085404 1.846438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702592 0.139363 -0.289604 2 6 0 -0.667872 0.926365 0.480741 3 1 0 -1.018158 1.960427 0.608019 4 1 0 -0.527464 0.491601 1.476605 5 6 0 0.707422 0.964358 -0.258348 6 1 0 0.541442 1.344095 -1.277267 7 1 0 1.374763 1.667936 0.253344 8 6 0 1.351735 -0.400201 -0.319012 9 1 0 -1.962528 0.544010 -1.267876 10 6 0 -2.280414 -0.983410 0.134900 11 1 0 -3.015045 -1.513243 -0.463072 12 1 0 -2.041885 -1.413334 1.103854 13 1 0 0.754249 -1.176937 -0.791839 14 6 0 2.551531 -0.692099 0.179856 15 1 0 3.166551 0.061427 0.665105 16 1 0 2.969219 -1.692240 0.121929 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8824193 1.9158862 1.6432111 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2186675284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4907498. SCF Done: E(RB3LYP) = -233.336358177 A.U. after 7 cycles Convg = 0.4454D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000026928 -0.000030418 -0.000011861 2 6 0.000027019 0.000015405 0.000014362 3 1 -0.000005798 -0.000003755 -0.000007315 4 1 -0.000003550 -0.000000073 -0.000001794 5 6 -0.000027576 0.000020964 -0.000002320 6 1 0.000005299 -0.000005102 -0.000004427 7 1 -0.000000514 -0.000002410 0.000000714 8 6 0.000033387 -0.000026126 0.000014158 9 1 0.000001911 0.000002708 -0.000002259 10 6 0.000023508 0.000027505 -0.000006156 11 1 -0.000004066 -0.000010281 -0.000002602 12 1 -0.000006571 -0.000005566 -0.000000465 13 1 -0.000002537 0.000002798 0.000004282 14 6 -0.000028041 0.000020579 -0.000007610 15 1 0.000005569 -0.000002693 0.000007049 16 1 0.000008890 -0.000003534 0.000006245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033387 RMS 0.000014031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021007 RMS 0.000005976 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.36D-08 DEPred=-3.56D-08 R= 2.35D+00 Trust test= 2.35D+00 RLast= 3.66D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00237 0.00324 0.00648 0.01705 0.01795 Eigenvalues --- 0.03137 0.03194 0.03196 0.03291 0.04239 Eigenvalues --- 0.04443 0.05433 0.05489 0.09158 0.09318 Eigenvalues --- 0.12754 0.12998 0.14609 0.15907 0.16000 Eigenvalues --- 0.16001 0.16014 0.16088 0.21577 0.21877 Eigenvalues --- 0.22006 0.23303 0.28423 0.30346 0.31470 Eigenvalues --- 0.35171 0.35213 0.35528 0.35779 0.36388 Eigenvalues --- 0.36639 0.36675 0.36734 0.36796 0.37208 Eigenvalues --- 0.62828 0.75328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.32909847D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16400 -0.06022 -0.16090 0.05458 0.00253 Iteration 1 RMS(Cart)= 0.00053828 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85558 0.00002 0.00002 0.00004 0.00006 2.85564 R2 2.05999 0.00000 0.00001 -0.00001 0.00000 2.06000 R3 2.51745 -0.00002 0.00003 -0.00005 -0.00001 2.51744 R4 2.07714 0.00000 -0.00001 -0.00001 -0.00002 2.07712 R5 2.07051 0.00000 0.00001 -0.00001 0.00000 2.07050 R6 2.95132 -0.00001 -0.00001 0.00003 0.00002 2.95134 R7 2.07865 0.00000 -0.00001 0.00001 0.00000 2.07865 R8 2.07198 0.00000 0.00001 -0.00001 0.00000 2.07198 R9 2.85395 0.00002 0.00002 0.00004 0.00005 2.85400 R10 2.05614 0.00000 0.00002 -0.00001 0.00000 2.05614 R11 2.51666 -0.00002 0.00003 -0.00005 -0.00001 2.51665 R12 2.05101 0.00001 0.00002 0.00001 0.00003 2.05103 R13 2.05329 0.00000 0.00001 -0.00001 0.00000 2.05330 R14 2.05409 0.00000 0.00001 -0.00001 0.00000 2.05409 R15 2.05112 0.00001 0.00002 0.00001 0.00003 2.05114 A1 2.01246 -0.00001 -0.00002 -0.00002 -0.00004 2.01242 A2 2.18157 0.00000 0.00000 0.00001 0.00001 2.18158 A3 2.08908 0.00000 0.00002 0.00001 0.00003 2.08911 A4 1.90792 0.00000 0.00001 -0.00006 -0.00005 1.90788 A5 1.92244 0.00000 0.00003 -0.00001 0.00002 1.92246 A6 1.95455 -0.00001 -0.00003 -0.00001 -0.00004 1.95450 A7 1.88482 0.00000 0.00002 0.00001 0.00003 1.88486 A8 1.88866 0.00001 -0.00003 0.00005 0.00002 1.88868 A9 1.90386 0.00000 0.00000 0.00002 0.00002 1.90388 A10 1.89008 0.00000 0.00001 0.00003 0.00004 1.89012 A11 1.90787 0.00000 -0.00002 0.00003 0.00001 1.90788 A12 1.95273 0.00000 -0.00001 0.00004 0.00003 1.95276 A13 1.87822 0.00000 0.00002 0.00000 0.00002 1.87824 A14 1.91674 0.00000 -0.00003 -0.00003 -0.00006 1.91669 A15 1.91651 0.00000 0.00004 -0.00008 -0.00003 1.91648 A16 2.01329 -0.00001 -0.00002 -0.00005 -0.00007 2.01322 A17 2.17408 0.00000 0.00002 0.00003 0.00005 2.17412 A18 2.09559 0.00000 0.00001 0.00001 0.00002 2.09561 A19 2.12875 0.00000 0.00000 0.00001 0.00001 2.12876 A20 2.12049 0.00001 0.00004 0.00002 0.00006 2.12055 A21 2.03393 -0.00001 -0.00004 -0.00003 -0.00007 2.03386 A22 2.12354 0.00001 0.00005 0.00003 0.00008 2.12362 A23 2.12782 0.00000 -0.00001 0.00000 -0.00001 2.12781 A24 2.03182 -0.00001 -0.00004 -0.00003 -0.00007 2.03175 D1 0.99761 0.00000 -0.00022 -0.00022 -0.00044 0.99717 D2 3.06593 0.00000 -0.00017 -0.00024 -0.00041 3.06552 D3 -1.09527 0.00000 -0.00017 -0.00023 -0.00040 -1.09567 D4 -2.15760 0.00000 -0.00021 -0.00028 -0.00049 -2.15809 D5 -0.08928 0.00000 -0.00016 -0.00031 -0.00046 -0.08974 D6 2.03271 0.00000 -0.00016 -0.00030 -0.00046 2.03225 D7 -3.13467 0.00000 -0.00001 0.00009 0.00008 -3.13459 D8 0.01234 0.00000 0.00002 0.00009 0.00010 0.01244 D9 -0.00725 0.00000 0.00001 0.00002 0.00003 -0.00722 D10 3.13976 0.00000 0.00003 0.00002 0.00005 3.13981 D11 0.94839 0.00000 -0.00012 -0.00035 -0.00047 0.94792 D12 2.98996 0.00000 -0.00010 -0.00032 -0.00042 2.98953 D13 -1.16652 0.00000 -0.00007 -0.00037 -0.00044 -1.16696 D14 -1.15572 0.00000 -0.00009 -0.00031 -0.00040 -1.15612 D15 0.88585 0.00000 -0.00008 -0.00027 -0.00035 0.88550 D16 3.01256 0.00000 -0.00005 -0.00032 -0.00037 3.01219 D17 3.08102 0.00000 -0.00010 -0.00036 -0.00046 3.08056 D18 -1.16059 0.00000 -0.00009 -0.00033 -0.00041 -1.16101 D19 0.96612 0.00000 -0.00006 -0.00037 -0.00043 0.96569 D20 0.99746 0.00000 -0.00019 -0.00041 -0.00060 0.99686 D21 -2.12060 0.00000 -0.00028 -0.00042 -0.00070 -2.12130 D22 -1.10195 0.00000 -0.00017 -0.00046 -0.00063 -1.10258 D23 2.06318 0.00000 -0.00026 -0.00047 -0.00073 2.06245 D24 3.11920 0.00000 -0.00020 -0.00040 -0.00059 3.11861 D25 0.00114 0.00000 -0.00029 -0.00041 -0.00069 0.00045 D26 -0.01529 0.00000 0.00008 0.00005 0.00012 -0.01516 D27 3.12941 0.00000 0.00008 0.00003 0.00010 3.12951 D28 -3.13230 0.00000 -0.00002 0.00004 0.00002 -3.13228 D29 0.01239 0.00000 -0.00001 0.00001 0.00000 0.01239 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002359 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-1.209376D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702992 0.140115 -0.289897 2 6 0 -0.667861 0.926535 0.480548 3 1 0 -1.017637 1.960759 0.607844 4 1 0 -0.527692 0.491640 1.476388 5 6 0 0.707453 0.963837 -0.258563 6 1 0 0.541632 1.343269 -1.277621 7 1 0 1.375040 1.667343 0.252905 8 6 0 1.351363 -0.400962 -0.318813 9 1 0 -1.962958 0.545223 -1.267971 10 6 0 -2.281049 -0.982654 0.134276 11 1 0 -3.015913 -1.512088 -0.463789 12 1 0 -2.042554 -1.413034 1.103039 13 1 0 0.753344 -1.177750 -0.790887 14 6 0 2.551386 -0.692947 0.179440 15 1 0 3.166976 0.060585 0.663962 16 1 0 2.968758 -1.693249 0.121738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511138 0.000000 3 H 2.142520 1.099166 0.000000 4 H 2.150503 1.095664 1.775591 0.000000 5 C 2.547498 1.561783 2.172660 2.181424 0.000000 6 H 2.731577 2.174327 2.523409 3.074621 1.099975 7 H 3.478698 2.184963 2.436592 2.549427 1.096445 8 C 3.102046 2.545289 3.471107 2.747788 1.510274 9 H 1.090102 2.209071 2.532993 3.097478 2.885349 10 C 1.332172 2.523347 3.237924 2.655008 3.588077 11 H 2.117492 3.514541 4.147549 3.737707 4.476134 12 H 2.113728 2.784036 3.560639 2.462109 3.881497 13 H 2.832198 2.839786 3.865625 3.093291 2.207231 14 C 4.360505 3.616205 4.468065 3.544861 2.517313 15 H 4.963140 3.935669 4.596172 3.807416 2.777799 16 H 5.035466 4.496333 5.429495 4.339813 3.509734 6 7 8 9 10 6 H 0.000000 7 H 1.772598 0.000000 8 C 2.148795 2.145998 0.000000 9 H 2.628677 3.835942 3.575038 0.000000 10 C 3.920573 4.517028 3.706490 2.098067 0.000000 11 H 4.633736 5.468354 4.508738 2.447029 1.085360 12 H 4.465732 4.678824 3.816363 3.076165 1.086558 13 H 2.576289 3.093632 1.088062 3.251852 3.178290 14 C 3.210656 2.638210 1.331753 4.899731 4.841321 15 H 3.508198 2.441654 2.115496 5.503041 5.572243 16 H 4.131536 3.721655 2.116614 5.591411 5.297695 11 12 13 14 15 11 H 0.000000 12 H 1.847210 0.000000 13 H 3.798167 3.385168 0.000000 14 C 5.663881 4.740870 2.099886 0.000000 15 H 6.478675 5.431717 3.078258 1.086979 0.000000 16 H 6.015974 5.114169 2.450853 1.085419 1.846410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702859 0.139476 -0.289324 2 6 0 -0.667911 0.926375 0.480878 3 1 0 -1.018090 1.960463 0.608167 4 1 0 -0.527380 0.491606 1.476722 5 6 0 0.707253 0.964192 -0.258488 6 1 0 0.541088 1.343486 -1.277542 7 1 0 1.374643 1.668008 0.252809 8 6 0 1.351713 -0.400346 -0.318763 9 1 0 -1.963172 0.544410 -1.267378 10 6 0 -2.280376 -0.983502 0.135032 11 1 0 -3.015131 -1.513280 -0.462861 12 1 0 -2.041526 -1.413717 1.103781 13 1 0 0.753928 -1.177412 -0.790673 14 6 0 2.551947 -0.691802 0.179290 15 1 0 3.167316 0.062016 0.663648 16 1 0 2.969720 -1.691937 0.121580 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8835864 1.9156579 1.6430200 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2155486000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4907498. SCF Done: E(RB3LYP) = -233.336358171 A.U. after 7 cycles Convg = 0.4342D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000009425 -0.000019979 -0.000004960 2 6 0.000018835 0.000004784 -0.000001331 3 1 -0.000003485 -0.000000108 -0.000003816 4 1 -0.000003429 0.000001570 -0.000002324 5 6 -0.000016597 0.000009515 0.000006598 6 1 0.000001615 -0.000001167 -0.000002027 7 1 -0.000000622 0.000000336 -0.000001536 8 6 0.000015034 -0.000013333 0.000009570 9 1 0.000002180 -0.000001640 -0.000002481 10 6 0.000008108 0.000010993 -0.000007658 11 1 0.000000933 -0.000002969 -0.000000272 12 1 -0.000001324 -0.000000322 -0.000001042 13 1 0.000000888 0.000000837 0.000002314 14 6 -0.000014924 0.000006297 -0.000000989 15 1 -0.000000179 0.000002154 0.000004102 16 1 0.000002391 0.000003031 0.000005853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019979 RMS 0.000007168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015542 RMS 0.000003646 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 6.32D-09 DEPred=-1.21D-08 R=-5.22D-01 Trust test=-5.22D-01 RLast= 2.34D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.00329 0.00648 0.01704 0.01795 Eigenvalues --- 0.03145 0.03195 0.03197 0.03307 0.04242 Eigenvalues --- 0.04498 0.05352 0.05442 0.08843 0.09168 Eigenvalues --- 0.12596 0.13119 0.14032 0.15938 0.16000 Eigenvalues --- 0.16001 0.16017 0.16263 0.21602 0.21907 Eigenvalues --- 0.22013 0.23539 0.27963 0.30503 0.31474 Eigenvalues --- 0.35174 0.35470 0.35559 0.35794 0.36411 Eigenvalues --- 0.36644 0.36687 0.36796 0.36811 0.37339 Eigenvalues --- 0.62836 0.72188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.59347006D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07125 -0.01655 -0.08876 0.01622 0.01785 Iteration 1 RMS(Cart)= 0.00007005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85564 0.00001 0.00003 0.00001 0.00004 2.85568 R2 2.06000 0.00000 0.00000 0.00000 0.00000 2.05999 R3 2.51744 -0.00001 -0.00001 -0.00001 -0.00002 2.51742 R4 2.07712 0.00000 0.00000 0.00000 0.00000 2.07712 R5 2.07050 0.00000 0.00000 -0.00001 -0.00001 2.07050 R6 2.95134 -0.00002 -0.00002 -0.00004 -0.00006 2.95128 R7 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 R8 2.07198 0.00000 0.00000 -0.00001 0.00000 2.07198 R9 2.85400 0.00001 0.00003 0.00001 0.00004 2.85404 R10 2.05614 0.00000 0.00000 -0.00001 0.00000 2.05614 R11 2.51665 -0.00001 -0.00001 -0.00002 -0.00002 2.51662 R12 2.05103 0.00000 0.00001 -0.00001 0.00000 2.05104 R13 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R14 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R15 2.05114 0.00000 0.00001 -0.00001 0.00000 2.05115 A1 2.01242 0.00000 -0.00002 0.00000 -0.00002 2.01240 A2 2.18158 0.00000 0.00000 0.00000 0.00000 2.18158 A3 2.08911 0.00000 0.00002 0.00000 0.00002 2.08913 A4 1.90788 0.00000 -0.00002 0.00002 -0.00001 1.90787 A5 1.92246 0.00000 0.00000 -0.00001 -0.00001 1.92245 A6 1.95450 -0.00001 -0.00002 -0.00001 -0.00003 1.95447 A7 1.88486 0.00000 0.00001 0.00000 0.00001 1.88486 A8 1.88868 0.00000 0.00002 0.00001 0.00003 1.88871 A9 1.90388 0.00000 0.00001 0.00000 0.00001 1.90389 A10 1.89012 0.00000 0.00002 -0.00001 0.00001 1.89013 A11 1.90788 0.00000 0.00002 0.00001 0.00003 1.90791 A12 1.95276 -0.00001 -0.00002 -0.00001 -0.00003 1.95273 A13 1.87824 0.00000 0.00001 -0.00001 0.00000 1.87824 A14 1.91669 0.00000 -0.00003 0.00002 -0.00002 1.91667 A15 1.91648 0.00000 0.00000 -0.00001 -0.00001 1.91647 A16 2.01322 0.00000 -0.00001 -0.00001 -0.00002 2.01320 A17 2.17412 0.00000 0.00000 0.00000 0.00000 2.17412 A18 2.09561 0.00000 0.00001 0.00001 0.00002 2.09563 A19 2.12876 0.00000 0.00000 0.00001 0.00001 2.12878 A20 2.12055 0.00000 0.00002 -0.00001 0.00001 2.12056 A21 2.03386 0.00000 -0.00003 0.00000 -0.00003 2.03383 A22 2.12362 0.00000 0.00003 -0.00001 0.00002 2.12364 A23 2.12781 0.00000 0.00000 0.00001 0.00001 2.12782 A24 2.03175 0.00000 -0.00003 0.00000 -0.00003 2.03172 D1 0.99717 0.00000 0.00002 -0.00006 -0.00004 0.99713 D2 3.06552 0.00000 0.00002 -0.00006 -0.00005 3.06547 D3 -1.09567 0.00000 0.00002 -0.00007 -0.00006 -1.09573 D4 -2.15809 0.00000 0.00001 -0.00003 -0.00001 -2.15810 D5 -0.08974 0.00000 0.00002 -0.00003 -0.00001 -0.08976 D6 2.03225 0.00000 0.00001 -0.00004 -0.00002 2.03223 D7 -3.13459 0.00000 0.00000 -0.00005 -0.00004 -3.13463 D8 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D9 -0.00722 0.00000 0.00000 -0.00001 -0.00001 -0.00723 D10 3.13981 0.00000 -0.00001 0.00004 0.00003 3.13984 D11 0.94792 0.00000 -0.00005 0.00007 0.00002 0.94794 D12 2.98953 0.00000 -0.00001 0.00006 0.00005 2.98958 D13 -1.16696 0.00000 -0.00001 0.00006 0.00005 -1.16691 D14 -1.15612 0.00000 -0.00002 0.00005 0.00003 -1.15608 D15 0.88550 0.00000 0.00002 0.00004 0.00006 0.88556 D16 3.01219 0.00000 0.00002 0.00004 0.00006 3.01225 D17 3.08056 0.00000 -0.00005 0.00005 0.00000 3.08056 D18 -1.16101 0.00000 -0.00001 0.00004 0.00003 -1.16098 D19 0.96569 0.00000 -0.00001 0.00004 0.00002 0.96571 D20 0.99686 0.00000 0.00002 -0.00009 -0.00007 0.99679 D21 -2.12130 0.00000 0.00002 -0.00014 -0.00012 -2.12141 D22 -1.10258 0.00000 0.00003 -0.00009 -0.00006 -1.10264 D23 2.06245 0.00000 0.00003 -0.00014 -0.00011 2.06234 D24 3.11861 0.00000 0.00003 -0.00008 -0.00005 3.11856 D25 0.00045 0.00000 0.00003 -0.00013 -0.00010 0.00035 D26 -0.01516 0.00000 0.00000 0.00003 0.00002 -0.01514 D27 3.12951 0.00000 -0.00001 0.00006 0.00006 3.12957 D28 -3.13228 0.00000 0.00000 -0.00003 -0.00003 -3.13231 D29 0.01239 0.00000 -0.00001 0.00001 0.00001 0.01240 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.746940D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3322 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0957 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5618 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0964 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5103 -DE/DX = 0.0 ! ! R10 R(8,13) 1.0881 -DE/DX = 0.0 ! ! R11 R(8,14) 1.3318 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0854 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0866 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,9) 115.3031 -DE/DX = 0.0 ! ! A2 A(2,1,10) 124.9953 -DE/DX = 0.0 ! ! A3 A(9,1,10) 119.697 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.3133 -DE/DX = 0.0 ! ! A5 A(1,2,4) 110.1489 -DE/DX = 0.0 ! ! A6 A(1,2,5) 111.9849 -DE/DX = 0.0 ! ! A7 A(3,2,4) 107.9943 -DE/DX = 0.0 ! ! A8 A(3,2,5) 108.2136 -DE/DX = 0.0 ! ! A9 A(4,2,5) 109.0841 -DE/DX = 0.0 ! ! A10 A(2,5,6) 108.2958 -DE/DX = 0.0 ! ! A11 A(2,5,7) 109.3133 -DE/DX = 0.0 ! ! A12 A(2,5,8) 111.885 -DE/DX = 0.0 ! ! A13 A(6,5,7) 107.6153 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.818 -DE/DX = 0.0 ! ! A15 A(7,5,8) 109.8062 -DE/DX = 0.0 ! ! A16 A(5,8,13) 115.3488 -DE/DX = 0.0 ! ! A17 A(5,8,14) 124.568 -DE/DX = 0.0 ! ! A18 A(13,8,14) 120.0696 -DE/DX = 0.0 ! ! A19 A(1,10,11) 121.9691 -DE/DX = 0.0 ! ! A20 A(1,10,12) 121.4986 -DE/DX = 0.0 ! ! A21 A(11,10,12) 116.5316 -DE/DX = 0.0 ! ! A22 A(8,14,15) 121.6745 -DE/DX = 0.0 ! ! A23 A(8,14,16) 121.9147 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4105 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 57.1339 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 175.6411 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) -62.7773 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -123.6492 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -5.142 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 116.4396 -DE/DX = 0.0 ! ! D7 D(2,1,10,11) -179.5987 -DE/DX = 0.0 ! ! D8 D(2,1,10,12) 0.7129 -DE/DX = 0.0 ! ! D9 D(9,1,10,11) -0.4137 -DE/DX = 0.0 ! ! D10 D(9,1,10,12) 179.8979 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 54.3117 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 171.2877 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -66.8618 -DE/DX = 0.0 ! ! D14 D(3,2,5,6) -66.2406 -DE/DX = 0.0 ! ! D15 D(3,2,5,7) 50.7354 -DE/DX = 0.0 ! ! D16 D(3,2,5,8) 172.5859 -DE/DX = 0.0 ! ! D17 D(4,2,5,6) 176.5032 -DE/DX = 0.0 ! ! D18 D(4,2,5,7) -66.5208 -DE/DX = 0.0 ! ! D19 D(4,2,5,8) 55.3297 -DE/DX = 0.0 ! ! D20 D(2,5,8,13) 57.116 -DE/DX = 0.0 ! ! D21 D(2,5,8,14) -121.5413 -DE/DX = 0.0 ! ! D22 D(6,5,8,13) -63.173 -DE/DX = 0.0 ! ! D23 D(6,5,8,14) 118.1697 -DE/DX = 0.0 ! ! D24 D(7,5,8,13) 178.6831 -DE/DX = 0.0 ! ! D25 D(7,5,8,14) 0.0258 -DE/DX = 0.0 ! ! D26 D(5,8,14,15) -0.8687 -DE/DX = 0.0 ! ! D27 D(5,8,14,16) 179.3078 -DE/DX = 0.0 ! ! D28 D(13,8,14,15) -179.4666 -DE/DX = 0.0 ! ! D29 D(13,8,14,16) 0.71 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702992 0.140115 -0.289897 2 6 0 -0.667861 0.926535 0.480548 3 1 0 -1.017637 1.960759 0.607844 4 1 0 -0.527692 0.491640 1.476388 5 6 0 0.707453 0.963837 -0.258563 6 1 0 0.541632 1.343269 -1.277621 7 1 0 1.375040 1.667343 0.252905 8 6 0 1.351363 -0.400962 -0.318813 9 1 0 -1.962958 0.545223 -1.267971 10 6 0 -2.281049 -0.982654 0.134276 11 1 0 -3.015913 -1.512088 -0.463789 12 1 0 -2.042554 -1.413034 1.103039 13 1 0 0.753344 -1.177750 -0.790887 14 6 0 2.551386 -0.692947 0.179440 15 1 0 3.166976 0.060585 0.663962 16 1 0 2.968758 -1.693249 0.121738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511138 0.000000 3 H 2.142520 1.099166 0.000000 4 H 2.150503 1.095664 1.775591 0.000000 5 C 2.547498 1.561783 2.172660 2.181424 0.000000 6 H 2.731577 2.174327 2.523409 3.074621 1.099975 7 H 3.478698 2.184963 2.436592 2.549427 1.096445 8 C 3.102046 2.545289 3.471107 2.747788 1.510274 9 H 1.090102 2.209071 2.532993 3.097478 2.885349 10 C 1.332172 2.523347 3.237924 2.655008 3.588077 11 H 2.117492 3.514541 4.147549 3.737707 4.476134 12 H 2.113728 2.784036 3.560639 2.462109 3.881497 13 H 2.832198 2.839786 3.865625 3.093291 2.207231 14 C 4.360505 3.616205 4.468065 3.544861 2.517313 15 H 4.963140 3.935669 4.596172 3.807416 2.777799 16 H 5.035466 4.496333 5.429495 4.339813 3.509734 6 7 8 9 10 6 H 0.000000 7 H 1.772598 0.000000 8 C 2.148795 2.145998 0.000000 9 H 2.628677 3.835942 3.575038 0.000000 10 C 3.920573 4.517028 3.706490 2.098067 0.000000 11 H 4.633736 5.468354 4.508738 2.447029 1.085360 12 H 4.465732 4.678824 3.816363 3.076165 1.086558 13 H 2.576289 3.093632 1.088062 3.251852 3.178290 14 C 3.210656 2.638210 1.331753 4.899731 4.841321 15 H 3.508198 2.441654 2.115496 5.503041 5.572243 16 H 4.131536 3.721655 2.116614 5.591411 5.297695 11 12 13 14 15 11 H 0.000000 12 H 1.847210 0.000000 13 H 3.798167 3.385168 0.000000 14 C 5.663881 4.740870 2.099886 0.000000 15 H 6.478675 5.431717 3.078258 1.086979 0.000000 16 H 6.015974 5.114169 2.450853 1.085419 1.846410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702859 0.139476 -0.289324 2 6 0 -0.667911 0.926375 0.480878 3 1 0 -1.018090 1.960463 0.608167 4 1 0 -0.527380 0.491606 1.476722 5 6 0 0.707253 0.964192 -0.258488 6 1 0 0.541088 1.343486 -1.277542 7 1 0 1.374643 1.668008 0.252809 8 6 0 1.351713 -0.400346 -0.318763 9 1 0 -1.963172 0.544410 -1.267378 10 6 0 -2.280376 -0.983502 0.135032 11 1 0 -3.015131 -1.513280 -0.462861 12 1 0 -2.041526 -1.413717 1.103781 13 1 0 0.753928 -1.177412 -0.790673 14 6 0 2.551947 -0.691802 0.179290 15 1 0 3.167316 0.062016 0.663648 16 1 0 2.969720 -1.691937 0.121580 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8835864 1.9156579 1.6430200 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12504 -10.12351 -10.12288 -10.11912 -10.11260 Alpha occ. eigenvalues -- -10.10828 -0.81192 -0.76912 -0.71367 -0.63199 Alpha occ. eigenvalues -- -0.55980 -0.54423 -0.47500 -0.46208 -0.43386 Alpha occ. eigenvalues -- -0.43154 -0.39295 -0.37031 -0.36258 -0.33540 Alpha occ. eigenvalues -- -0.32835 -0.26136 -0.24755 Alpha virt. eigenvalues -- 0.02219 0.03393 0.13607 0.14500 0.15095 Alpha virt. eigenvalues -- 0.15333 0.17315 0.19516 0.19831 0.20931 Alpha virt. eigenvalues -- 0.21255 0.22174 0.25329 0.32310 0.34128 Alpha virt. eigenvalues -- 0.41417 0.41884 0.65071 0.65278 0.71562 Alpha virt. eigenvalues -- 0.71919 0.72595 0.74046 0.75482 0.77416 Alpha virt. eigenvalues -- 0.81276 0.83107 0.83946 0.84942 0.87785 Alpha virt. eigenvalues -- 0.89801 0.91503 0.98871 1.01258 1.04395 Alpha virt. eigenvalues -- 1.04654 1.08040 1.08967 1.09362 1.12697 Alpha virt. eigenvalues -- 1.13774 1.27189 1.34084 1.37649 1.39850 Alpha virt. eigenvalues -- 1.46655 1.49982 1.73651 1.80765 2.04682 Alpha virt. eigenvalues -- 2.20246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150531 0.307512 -0.042933 -0.044817 -0.077946 -0.002824 2 C 0.307512 5.404401 0.360990 0.368786 0.260084 -0.046748 3 H -0.042933 0.360990 0.545285 -0.026113 -0.039938 -0.000939 4 H -0.044817 0.368786 -0.026113 0.531734 -0.039579 0.003828 5 C -0.077946 0.260084 -0.039938 -0.039579 5.412510 0.362425 6 H -0.002824 -0.046748 -0.000939 0.003828 0.362425 0.552517 7 H 0.003637 -0.033543 -0.002242 -0.001075 0.369091 -0.027145 8 C -0.002530 -0.076576 0.004222 -0.001252 0.303491 -0.044345 9 H 0.381929 -0.049309 -0.001296 0.003234 -0.000307 0.003372 10 C 0.565336 -0.072672 0.001645 -0.001893 0.000501 0.000113 11 H -0.044165 0.003565 -0.000091 0.000032 -0.000084 0.000002 12 H -0.050172 -0.005865 0.000076 0.004770 0.000058 0.000012 13 H 0.006271 -0.002561 0.000053 0.000199 -0.049471 -0.000473 14 C 0.000145 0.000766 -0.000034 0.001148 -0.074040 0.001082 15 H 0.000001 0.000038 -0.000004 0.000043 -0.005967 0.000106 16 H 0.000002 -0.000082 0.000001 -0.000018 0.003646 -0.000095 7 8 9 10 11 12 1 C 0.003637 -0.002530 0.381929 0.565336 -0.044165 -0.050172 2 C -0.033543 -0.076576 -0.049309 -0.072672 0.003565 -0.005865 3 H -0.002242 0.004222 -0.001296 0.001645 -0.000091 0.000076 4 H -0.001075 -0.001252 0.003234 -0.001893 0.000032 0.004770 5 C 0.369091 0.303491 -0.000307 0.000501 -0.000084 0.000058 6 H -0.027145 -0.044345 0.003372 0.000113 0.000002 0.000012 7 H 0.535741 -0.045695 -0.000033 -0.000058 0.000001 -0.000002 8 C -0.045695 5.151914 -0.000051 0.000273 -0.000003 0.000065 9 H -0.000033 -0.000051 0.528718 -0.045635 -0.004596 0.003539 10 C -0.000058 0.000273 -0.045635 5.164848 0.378264 0.382163 11 H 0.000001 -0.000003 -0.004596 0.378264 0.514335 -0.029977 12 H -0.000002 0.000065 0.003539 0.382163 -0.029977 0.513510 13 H 0.003236 0.380434 0.000104 0.002250 0.000043 0.000084 14 C -0.001650 0.568999 0.000001 0.000059 0.000000 0.000002 15 H 0.005067 -0.050432 0.000000 -0.000001 0.000000 0.000000 16 H 0.000028 -0.044705 0.000000 0.000001 0.000000 0.000000 13 14 15 16 1 C 0.006271 0.000145 0.000001 0.000002 2 C -0.002561 0.000766 0.000038 -0.000082 3 H 0.000053 -0.000034 -0.000004 0.000001 4 H 0.000199 0.001148 0.000043 -0.000018 5 C -0.049471 -0.074040 -0.005967 0.003646 6 H -0.000473 0.001082 0.000106 -0.000095 7 H 0.003236 -0.001650 0.005067 0.000028 8 C 0.380434 0.568999 -0.050432 -0.044705 9 H 0.000104 0.000001 0.000000 0.000000 10 C 0.002250 0.000059 -0.000001 0.000001 11 H 0.000043 0.000000 0.000000 0.000000 12 H 0.000084 0.000002 0.000000 0.000000 13 H 0.510620 -0.043153 0.003393 -0.004311 14 C -0.043153 5.163741 0.381682 0.379408 15 H 0.003393 0.381682 0.521555 -0.030651 16 H -0.004311 0.379408 -0.030651 0.515610 Mulliken atomic charges: 1 1 C -0.149977 2 C -0.418785 3 H 0.201317 4 H 0.200973 5 C -0.424476 6 H 0.199112 7 H 0.194641 8 C -0.143810 9 H 0.180330 10 C -0.375196 11 H 0.182674 12 H 0.181737 13 H 0.193281 14 C -0.378154 15 H 0.175168 16 H 0.181165 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030353 2 C -0.016496 5 C -0.030722 8 C 0.049471 10 C -0.010785 14 C -0.021821 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 777.6717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1578 Y= 0.3170 Z= -0.0512 Tot= 0.3578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3124 YY= -36.7770 ZZ= -38.5509 XY= 0.8086 XZ= 1.9410 YZ= -0.1403 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0990 YY= 1.4364 ZZ= -0.3374 XY= 0.8086 XZ= 1.9410 YZ= -0.1403 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2790 YYY= -0.2946 ZZZ= -0.0571 XYY= 0.1757 XXY= -4.6473 XXZ= 0.7945 XZZ= -3.8031 YZZ= 0.8094 YYZ= 0.0921 XYZ= 1.5891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -762.8087 YYYY= -214.4068 ZZZZ= -89.6972 XXXY= 10.3048 XXXZ= 28.2492 YYYX= -3.0811 YYYZ= 1.3851 ZZZX= 2.0344 ZZZY= -2.7957 XXYY= -148.3700 XXZZ= -144.7404 YYZZ= -51.1313 XXYZ= 1.5819 YYXZ= -0.0974 ZZXY= 3.2107 N-N= 2.162155486000D+02 E-N=-9.715744572816D+02 KE= 2.311810757772D+02 1|1|UNPC-CHWS-LAP10|FOpt|RB3LYP|3-21G*|C6H10|CG507|14-Feb-2011|0||# op t b3lyp/3-21g* geom=connectivity||cis 3 opt 2||0,1|C,-1.7029922169,0.1 401150322,-0.2898973716|C,-0.6678612104,0.9265353827,0.4805479342|H,-1 .0176374543,1.9607586919,0.6078439742|H,-0.5276921883,0.4916402315,1.4 763879974|C,0.7074533004,0.963836979,-0.258563245|H,0.5416317666,1.343 2688614,-1.2776211966|H,1.3750399701,1.6673426387,0.2529051474|C,1.351 3631535,-0.4009622596,-0.3188134156|H,-1.9629582901,0.5452232301,-1.26 79711164|C,-2.2810486927,-0.982653902,0.1342755692|H,-3.0159127851,-1. 5120878424,-0.4637885583|H,-2.0425544395,-1.4130335197,1.1030388844|H, 0.7533442677,-1.1777496636,-0.7908867714|C,2.5513857196,-0.692946535,0 .1794400796|H,3.1669759559,0.0605847662,0.6639620825|H,2.9687575835,-1 .6932491415,0.1217381759||Version=IA32W-G09RevB.01|State=1-A|HF=-233.3 363582|RMSD=4.342e-009|RMSF=7.168e-006|Dipole=-0.0620381,0.1247628,-0. 02015|Quadrupole=-0.8171283,1.0674834,-0.2503551,0.6018789,1.4429478,- 0.1046922|PG=C01 [X(C6H10)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 7 minutes 46.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 14 16:04:00 2011.