Entering Link 1 = C:\G09W\l1.exe PID= 5108. 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 ****************************************** %chk=F:\ines\computational labs\module 3\cope rearangement\reactants and product s\reactants\cianti2\ciantiopti631ddft.chk -------------------------------------- # opt b3lyp/6-31g(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//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; ------------------ Ciantiopti631gddft ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.98206 0.22227 -0.13261 C 1.87693 -0.44183 0.14395 C 0.55446 0.18007 0.50175 C -0.55446 -0.18007 -0.50175 C -1.87693 0.44183 -0.14395 C -2.98206 -0.22227 0.13261 H -0.25078 0.15698 -1.49065 H 3.89708 -0.28384 -0.38481 H 3.01816 1.29859 -0.1147 H 1.89519 -1.52107 0.11241 H 0.66217 1.25983 0.55763 H 0.25078 -0.15698 1.49065 H -0.66217 -1.25983 -0.55763 H -1.89519 1.52107 -0.11241 H -3.89708 0.28384 0.38481 H -3.01816 -1.29859 0.1147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3187 estimate D2E/DX2 ! ! R2 R(1,8) 1.0756 estimate D2E/DX2 ! ! R3 R(1,9) 1.0771 estimate D2E/DX2 ! ! R4 R(2,3) 1.5046 estimate D2E/DX2 ! ! R5 R(2,10) 1.0799 estimate D2E/DX2 ! ! R6 R(3,4) 1.5383 estimate D2E/DX2 ! ! R7 R(3,11) 1.0866 estimate D2E/DX2 ! ! R8 R(3,12) 1.088 estimate D2E/DX2 ! ! R9 R(4,5) 1.5046 estimate D2E/DX2 ! ! R10 R(4,7) 1.088 estimate D2E/DX2 ! ! R11 R(4,13) 1.0866 estimate D2E/DX2 ! ! R12 R(5,6) 1.3187 estimate D2E/DX2 ! ! R13 R(5,14) 1.0799 estimate D2E/DX2 ! ! R14 R(6,15) 1.0756 estimate D2E/DX2 ! ! R15 R(6,16) 1.0771 estimate D2E/DX2 ! ! A1 A(2,1,8) 121.6775 estimate D2E/DX2 ! ! A2 A(2,1,9) 121.8616 estimate D2E/DX2 ! ! A3 A(8,1,9) 116.4605 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.3352 estimate D2E/DX2 ! ! A5 A(1,2,10) 118.884 estimate D2E/DX2 ! ! A6 A(3,2,10) 115.7799 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.4402 estimate D2E/DX2 ! ! A8 A(2,3,11) 109.6247 estimate D2E/DX2 ! ! A9 A(2,3,12) 109.4781 estimate D2E/DX2 ! ! A10 A(4,3,11) 109.7339 estimate D2E/DX2 ! ! A11 A(4,3,12) 108.6134 estimate D2E/DX2 ! ! A12 A(11,3,12) 106.7846 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.4402 estimate D2E/DX2 ! ! A14 A(3,4,7) 108.6134 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.7339 estimate D2E/DX2 ! ! A16 A(5,4,7) 109.4781 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.6247 estimate D2E/DX2 ! ! A18 A(7,4,13) 106.7846 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.3352 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.7799 estimate D2E/DX2 ! ! A21 A(6,5,14) 118.884 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.6775 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8616 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.4605 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -179.807 estimate D2E/DX2 ! ! D2 D(8,1,2,10) -0.1757 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 0.4207 estimate D2E/DX2 ! ! D4 D(9,1,2,10) -179.948 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 118.9056 estimate D2E/DX2 ! ! D6 D(1,2,3,11) -3.4453 estimate D2E/DX2 ! ! D7 D(1,2,3,12) -120.273 estimate D2E/DX2 ! ! D8 D(10,2,3,4) -60.7359 estimate D2E/DX2 ! ! D9 D(10,2,3,11) 176.9132 estimate D2E/DX2 ! ! D10 D(10,2,3,12) 60.0855 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,7) -58.6831 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 57.7108 estimate D2E/DX2 ! ! D14 D(11,3,4,5) -57.7108 estimate D2E/DX2 ! ! D15 D(11,3,4,7) 63.6061 estimate D2E/DX2 ! ! D16 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 58.6831 estimate D2E/DX2 ! ! D18 D(12,3,4,7) 180.0 estimate D2E/DX2 ! ! D19 D(12,3,4,13) -63.6061 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -118.9056 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 60.7359 estimate D2E/DX2 ! ! D22 D(7,4,5,6) 120.273 estimate D2E/DX2 ! ! D23 D(7,4,5,14) -60.0855 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 3.4453 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -176.9132 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.807 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -0.4207 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.1757 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.948 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 2.982063 0.222274 -0.132613 2 6 0 1.876928 -0.441827 0.143945 3 6 0 0.554464 0.180069 0.501753 4 6 0 -0.554464 -0.180069 -0.501753 5 6 0 -1.876928 0.441827 -0.143945 6 6 0 -2.982063 -0.222274 0.132613 7 1 0 -0.250778 0.156980 -1.490649 8 1 0 3.897079 -0.283839 -0.384807 9 1 0 3.018161 1.298587 -0.114704 10 1 0 1.895189 -1.521071 0.112411 11 1 0 0.662170 1.259829 0.557633 12 1 0 0.250778 -0.156980 1.490649 13 1 0 -0.662170 -1.259829 -0.557633 14 1 0 -1.895189 1.521071 -0.112411 15 1 0 -3.897079 0.283839 0.384807 16 1 0 -3.018161 -1.298587 0.114704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318650 0.000000 3 C 2.509470 1.504556 0.000000 4 C 3.578431 2.529251 1.538325 0.000000 5 C 4.863962 3.867189 2.529251 1.504556 0.000000 6 C 5.986549 4.863962 3.578431 2.509470 1.318650 7 H 3.507105 2.749109 2.149096 1.088000 2.130519 8 H 1.075642 2.094171 3.489165 4.454288 5.824411 9 H 1.077067 2.097225 2.775050 3.885856 4.969586 10 H 2.068957 1.079860 2.200684 2.859421 4.259994 11 H 2.633413 2.131292 1.086556 2.162361 2.758325 12 H 3.199802 2.130519 1.088000 2.149096 2.749109 13 H 3.956982 2.758325 2.162361 1.086556 2.131292 14 H 5.047264 4.259994 2.859421 2.200684 1.079860 15 H 6.898849 5.824411 4.454288 3.489165 2.094171 16 H 6.194907 4.969586 3.885856 2.775050 2.097225 6 7 8 9 10 6 C 0.000000 7 H 3.199802 0.000000 8 H 6.898849 4.315313 0.000000 9 H 6.194907 3.725916 1.830170 0.000000 10 H 5.047264 3.160828 2.405314 3.043537 0.000000 11 H 3.956982 2.499042 3.706176 2.450353 3.074405 12 H 3.507105 3.039452 4.102309 3.514860 2.542513 13 H 2.633413 1.745597 4.665746 4.504055 2.656557 14 H 2.068957 2.542513 6.073078 4.918385 4.865403 15 H 1.075642 4.102309 7.852609 7.007123 6.073078 16 H 1.077067 3.514860 7.007123 6.575342 4.918385 11 12 13 14 15 11 H 0.000000 12 H 1.745597 0.000000 13 H 3.057184 2.499042 0.000000 14 H 2.656557 3.160828 3.074405 0.000000 15 H 4.665746 4.315313 3.706176 2.405314 0.000000 16 H 4.504055 3.725916 2.450353 3.043537 1.830170 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.982063 0.222274 -0.132613 2 6 0 1.876928 -0.441827 0.143945 3 6 0 0.554464 0.180069 0.501753 4 6 0 -0.554464 -0.180069 -0.501753 5 6 0 -1.876928 0.441827 -0.143945 6 6 0 -2.982063 -0.222274 0.132613 7 1 0 -0.250778 0.156980 -1.490649 8 1 0 3.897079 -0.283839 -0.384807 9 1 0 3.018161 1.298587 -0.114704 10 1 0 1.895189 -1.521071 0.112411 11 1 0 0.662170 1.259829 0.557633 12 1 0 0.250778 -0.156980 1.490649 13 1 0 -0.662170 -1.259829 -0.557633 14 1 0 -1.895189 1.521071 -0.112411 15 1 0 -3.897079 0.283839 0.384807 16 1 0 -3.018161 -1.298587 0.114704 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5533765 1.3478323 1.3273456 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8401635453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610240090 A.U. after 12 cycles Convg = 0.9795D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18348 -10.18329 -10.18286 -10.18285 -10.17124 Alpha occ. eigenvalues -- -10.17124 -0.81148 -0.77130 -0.71296 -0.63193 Alpha occ. eigenvalues -- -0.55841 -0.54900 -0.47758 -0.46073 -0.44162 Alpha occ. eigenvalues -- -0.40313 -0.40103 -0.38227 -0.35079 -0.33965 Alpha occ. eigenvalues -- -0.32712 -0.26092 -0.24859 Alpha virt. eigenvalues -- 0.02425 0.03098 0.11191 0.11706 0.13105 Alpha virt. eigenvalues -- 0.15087 0.15427 0.16080 0.19127 0.19192 Alpha virt. eigenvalues -- 0.19629 0.20983 0.24722 0.29806 0.31532 Alpha virt. eigenvalues -- 0.37821 0.38088 0.48622 0.51389 0.53056 Alpha virt. eigenvalues -- 0.53257 0.54808 0.58400 0.60590 0.60877 Alpha virt. eigenvalues -- 0.65332 0.67245 0.68352 0.69631 0.70753 Alpha virt. eigenvalues -- 0.75415 0.76302 0.79679 0.84219 0.85478 Alpha virt. eigenvalues -- 0.87409 0.88417 0.90725 0.91042 0.94281 Alpha virt. eigenvalues -- 0.94320 0.96855 0.97648 1.00111 1.11276 Alpha virt. eigenvalues -- 1.18085 1.19436 1.30828 1.31848 1.34107 Alpha virt. eigenvalues -- 1.37807 1.47485 1.49222 1.60845 1.62643 Alpha virt. eigenvalues -- 1.67828 1.71377 1.76014 1.85872 1.91076 Alpha virt. eigenvalues -- 1.92247 1.95401 1.99907 2.00501 2.02764 Alpha virt. eigenvalues -- 2.10609 2.14553 2.21475 2.25007 2.27007 Alpha virt. eigenvalues -- 2.36623 2.37659 2.43465 2.47784 2.52948 Alpha virt. eigenvalues -- 2.61303 2.62993 2.80106 2.80281 2.87083 Alpha virt. eigenvalues -- 2.95410 4.11813 4.13934 4.19292 4.32472 Alpha virt. eigenvalues -- 4.39738 4.52062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996708 0.694366 -0.032230 -0.001640 -0.000049 -0.000001 2 C 0.694366 4.758178 0.390595 -0.041625 0.004092 -0.000049 3 C -0.032230 0.390595 5.048469 0.356387 -0.041625 -0.001640 4 C -0.001640 -0.041625 0.356387 5.048469 0.390595 -0.032230 5 C -0.000049 0.004092 -0.041625 0.390595 4.758178 0.694366 6 C -0.000001 -0.000049 -0.001640 -0.032230 0.694366 4.996708 7 H 0.001666 0.000330 -0.043898 0.364904 -0.032460 0.000838 8 H 0.366368 -0.024527 0.005285 -0.000112 0.000002 0.000000 9 H 0.370014 -0.035449 -0.013414 0.000214 -0.000009 0.000000 10 H -0.049155 0.368545 -0.058007 -0.002158 0.000027 0.000000 11 H -0.007063 -0.037933 0.369138 -0.038925 -0.002286 0.000085 12 H 0.000838 -0.032460 0.364904 -0.043898 0.000330 0.001666 13 H 0.000085 -0.002286 -0.038925 0.369138 -0.037933 -0.007063 14 H 0.000000 0.000027 -0.002158 -0.058007 0.368545 -0.049155 15 H 0.000000 0.000002 -0.000112 0.005285 -0.024527 0.366368 16 H 0.000000 -0.000009 0.000214 -0.013414 -0.035449 0.370014 7 8 9 10 11 12 1 C 0.001666 0.366368 0.370014 -0.049155 -0.007063 0.000838 2 C 0.000330 -0.024527 -0.035449 0.368545 -0.037933 -0.032460 3 C -0.043898 0.005285 -0.013414 -0.058007 0.369138 0.364904 4 C 0.364904 -0.000112 0.000214 -0.002158 -0.038925 -0.043898 5 C -0.032460 0.000002 -0.000009 0.000027 -0.002286 0.000330 6 C 0.000838 0.000000 0.000000 0.000000 0.000085 0.001666 7 H 0.594257 -0.000056 0.000070 -0.000188 -0.004876 0.006542 8 H -0.000056 0.570093 -0.045300 -0.009130 0.000048 -0.000228 9 H 0.000070 -0.045300 0.575893 0.006654 0.007291 0.000178 10 H -0.000188 -0.009130 0.006654 0.612266 0.005625 -0.002021 11 H -0.004876 0.000048 0.007291 0.005625 0.596782 -0.036335 12 H 0.006542 -0.000228 0.000178 -0.002021 -0.036335 0.594257 13 H -0.036335 0.000006 0.000022 0.004144 0.005644 -0.004876 14 H -0.002021 0.000000 0.000000 0.000006 0.004144 -0.000188 15 H -0.000228 0.000000 0.000000 0.000000 0.000006 -0.000056 16 H 0.000178 0.000000 0.000000 0.000000 0.000022 0.000070 13 14 15 16 1 C 0.000085 0.000000 0.000000 0.000000 2 C -0.002286 0.000027 0.000002 -0.000009 3 C -0.038925 -0.002158 -0.000112 0.000214 4 C 0.369138 -0.058007 0.005285 -0.013414 5 C -0.037933 0.368545 -0.024527 -0.035449 6 C -0.007063 -0.049155 0.366368 0.370014 7 H -0.036335 -0.002021 -0.000228 0.000178 8 H 0.000006 0.000000 0.000000 0.000000 9 H 0.000022 0.000000 0.000000 0.000000 10 H 0.004144 0.000006 0.000000 0.000000 11 H 0.005644 0.004144 0.000006 0.000022 12 H -0.004876 -0.000188 -0.000056 0.000070 13 H 0.596782 0.005625 0.000048 0.007291 14 H 0.005625 0.612266 -0.009130 0.006654 15 H 0.000048 -0.009130 0.570093 -0.045300 16 H 0.007291 0.006654 -0.045300 0.575893 Mulliken atomic charges: 1 1 C -0.339908 2 C -0.041796 3 C -0.302982 4 C -0.302982 5 C -0.041796 6 C -0.339908 7 H 0.151278 8 H 0.137550 9 H 0.133836 10 H 0.123390 11 H 0.138631 12 H 0.151278 13 H 0.138631 14 H 0.123390 15 H 0.137550 16 H 0.133836 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068522 2 C 0.081594 3 C -0.013072 4 C -0.013072 5 C 0.081594 6 C -0.068522 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 917.3439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3497 YY= -35.7035 ZZ= -40.3767 XY= -0.1170 XZ= -1.0781 YZ= -0.1029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2064 YY= 2.4398 ZZ= -2.2334 XY= -0.1170 XZ= -1.0781 YZ= -0.1029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1028.5145 YYYY= -98.8294 ZZZZ= -82.9251 XXXY= -7.8831 XXXZ= -26.4204 YYYX= -0.4017 YYYZ= -1.1114 ZZZX= 0.2397 ZZZY= -2.1736 XXYY= -185.0079 XXZZ= -212.6661 YYZZ= -32.7593 XXYZ= 1.6234 YYXZ= -0.3525 ZZXY= -0.7802 N-N= 2.128401635453D+02 E-N=-9.678552320171D+02 KE= 2.324849109401D+02 Symmetry AG KE= 1.178269812095D+02 Symmetry AU KE= 1.146579297306D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008526162 0.004822484 -0.002308623 2 6 -0.014039071 -0.001181942 0.004410949 3 6 0.004890123 -0.004130633 -0.004761526 4 6 -0.004890123 0.004130633 0.004761526 5 6 0.014039071 0.001181942 -0.004410949 6 6 -0.008526162 -0.004822484 0.002308623 7 1 0.002700125 0.002298687 -0.006744019 8 1 0.007201683 -0.003489847 -0.002014158 9 1 0.000354968 0.008244516 0.000129624 10 1 -0.000531548 -0.008424581 -0.000228509 11 1 0.000738147 0.007490630 0.000462626 12 1 -0.002700125 -0.002298687 0.006744019 13 1 -0.000738147 -0.007490630 -0.000462626 14 1 0.000531548 0.008424581 0.000228509 15 1 -0.007201683 0.003489847 0.002014158 16 1 -0.000354968 -0.008244516 -0.000129624 ------------------------------------------------------------------- Cartesian Forces: Max 0.014039071 RMS 0.005421125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019181736 RMS 0.004559592 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 --- 0.00259 0.00706 0.00706 0.01723 0.01723 Eigenvalues --- 0.03165 0.03165 0.03165 0.03165 0.04084 Eigenvalues --- 0.04084 0.05406 0.05406 0.09338 0.09338 Eigenvalues --- 0.12826 0.12826 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21944 0.21944 Eigenvalues --- 0.22000 0.22000 0.28668 0.31904 0.31904 Eigenvalues --- 0.35045 0.35045 0.35214 0.35214 0.36011 Eigenvalues --- 0.36011 0.36351 0.36351 0.36526 0.36526 Eigenvalues --- 0.62269 0.62269 RFO step: Lambda=-3.09512906D-03 EMin= 2.58977786D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01731189 RMS(Int)= 0.00003039 Iteration 2 RMS(Cart)= 0.00003292 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49189 0.01918 0.00000 0.03065 0.03065 2.52254 R2 2.03267 0.00824 0.00000 0.02237 0.02237 2.05504 R3 2.03536 0.00825 0.00000 0.02251 0.02251 2.05787 R4 2.84320 0.00135 0.00000 0.00419 0.00419 2.84739 R5 2.04064 0.00842 0.00000 0.02318 0.02318 2.06382 R6 2.90701 0.00502 0.00000 0.01733 0.01733 2.92434 R7 2.05329 0.00754 0.00000 0.02122 0.02122 2.07452 R8 2.05602 0.00760 0.00000 0.02148 0.02148 2.07751 R9 2.84320 0.00135 0.00000 0.00419 0.00419 2.84739 R10 2.05602 0.00760 0.00000 0.02148 0.02148 2.07751 R11 2.05329 0.00754 0.00000 0.02122 0.02122 2.07452 R12 2.49189 0.01918 0.00000 0.03065 0.03065 2.52254 R13 2.04064 0.00842 0.00000 0.02318 0.02318 2.06382 R14 2.03267 0.00824 0.00000 0.02237 0.02237 2.05504 R15 2.03536 0.00825 0.00000 0.02251 0.02251 2.05787 A1 2.12367 0.00054 0.00000 0.00332 0.00332 2.12699 A2 2.12689 -0.00019 0.00000 -0.00117 -0.00117 2.12571 A3 2.03262 -0.00035 0.00000 -0.00214 -0.00214 2.03047 A4 2.18751 0.00013 0.00000 0.00056 0.00055 2.18806 A5 2.07492 0.00061 0.00000 0.00380 0.00379 2.07871 A6 2.02074 -0.00073 0.00000 -0.00440 -0.00440 2.01634 A7 1.96245 0.00082 0.00000 0.00413 0.00413 1.96658 A8 1.91331 -0.00032 0.00000 -0.00047 -0.00047 1.91284 A9 1.91075 0.00019 0.00000 0.00284 0.00284 1.91360 A10 1.91522 -0.00011 0.00000 -0.00023 -0.00023 1.91498 A11 1.89566 -0.00074 0.00000 -0.00557 -0.00558 1.89008 A12 1.86374 0.00012 0.00000 -0.00098 -0.00099 1.86276 A13 1.96245 0.00082 0.00000 0.00413 0.00413 1.96658 A14 1.89566 -0.00074 0.00000 -0.00557 -0.00558 1.89008 A15 1.91522 -0.00011 0.00000 -0.00023 -0.00023 1.91498 A16 1.91075 0.00019 0.00000 0.00284 0.00284 1.91360 A17 1.91331 -0.00032 0.00000 -0.00047 -0.00047 1.91284 A18 1.86374 0.00012 0.00000 -0.00098 -0.00099 1.86276 A19 2.18751 0.00013 0.00000 0.00056 0.00055 2.18806 A20 2.02074 -0.00073 0.00000 -0.00440 -0.00440 2.01634 A21 2.07492 0.00061 0.00000 0.00380 0.00379 2.07871 A22 2.12367 0.00054 0.00000 0.00332 0.00332 2.12699 A23 2.12689 -0.00019 0.00000 -0.00117 -0.00117 2.12571 A24 2.03262 -0.00035 0.00000 -0.00214 -0.00214 2.03047 D1 -3.13822 0.00011 0.00000 0.00461 0.00461 -3.13361 D2 -0.00307 -0.00003 0.00000 -0.00240 -0.00241 -0.00548 D3 0.00734 0.00008 0.00000 0.00383 0.00384 0.01118 D4 -3.14069 -0.00006 0.00000 -0.00318 -0.00319 3.13931 D5 2.07529 0.00008 0.00000 -0.00215 -0.00215 2.07315 D6 -0.06013 -0.00011 0.00000 -0.00434 -0.00434 -0.06447 D7 -2.09916 -0.00018 0.00000 -0.00453 -0.00452 -2.10368 D8 -1.06004 0.00022 0.00000 0.00464 0.00463 -1.05541 D9 3.08772 0.00002 0.00000 0.00244 0.00243 3.09015 D10 1.04869 -0.00005 0.00000 0.00226 0.00225 1.05094 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02421 0.00026 0.00000 0.00240 0.00239 -1.02182 D13 1.00724 -0.00008 0.00000 -0.00206 -0.00207 1.00518 D14 -1.00724 0.00008 0.00000 0.00206 0.00207 -1.00518 D15 1.11014 0.00034 0.00000 0.00446 0.00446 1.11459 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02421 -0.00026 0.00000 -0.00240 -0.00239 1.02182 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.11014 -0.00034 0.00000 -0.00446 -0.00446 -1.11459 D20 -2.07529 -0.00008 0.00000 0.00215 0.00215 -2.07315 D21 1.06004 -0.00022 0.00000 -0.00464 -0.00463 1.05541 D22 2.09916 0.00018 0.00000 0.00453 0.00452 2.10368 D23 -1.04869 0.00005 0.00000 -0.00226 -0.00225 -1.05094 D24 0.06013 0.00011 0.00000 0.00434 0.00434 0.06447 D25 -3.08772 -0.00002 0.00000 -0.00244 -0.00243 -3.09015 D26 3.13822 -0.00011 0.00000 -0.00461 -0.00461 3.13361 D27 -0.00734 -0.00008 0.00000 -0.00383 -0.00384 -0.01118 D28 0.00307 0.00003 0.00000 0.00240 0.00241 0.00548 D29 3.14069 0.00006 0.00000 0.00318 0.00319 -3.13931 Item Value Threshold Converged? Maximum Force 0.019182 0.000450 NO RMS Force 0.004560 0.000300 NO Maximum Displacement 0.059376 0.001800 NO RMS Displacement 0.017312 0.001200 NO Predicted change in Energy=-1.559395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.003089 0.226048 -0.133905 2 6 0 1.883766 -0.444468 0.147882 3 6 0 0.559297 0.179747 0.503549 4 6 0 -0.559297 -0.179747 -0.503549 5 6 0 -1.883766 0.444468 -0.147882 6 6 0 -3.003089 -0.226048 0.133905 7 1 0 -0.247094 0.159380 -1.501615 8 1 0 3.928500 -0.283891 -0.391189 9 1 0 3.040020 1.314249 -0.115786 10 1 0 1.895753 -1.536012 0.114356 11 1 0 0.669791 1.270464 0.560675 12 1 0 0.247094 -0.159380 1.501615 13 1 0 -0.669791 -1.270464 -0.560675 14 1 0 -1.895753 1.536012 -0.114356 15 1 0 -3.928500 0.283891 0.391189 16 1 0 -3.040020 -1.314249 0.115786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334871 0.000000 3 C 2.525988 1.506772 0.000000 4 C 3.604428 2.542242 1.547493 0.000000 5 C 4.891754 3.882264 2.542242 1.506772 0.000000 6 C 6.029121 4.891754 3.604428 2.525988 1.334871 7 H 3.526863 2.761527 2.161334 1.099369 2.143027 8 H 1.087482 2.120689 3.516681 4.490411 5.862776 9 H 1.088978 2.121209 2.797260 3.916308 5.000122 10 H 2.095873 1.092125 2.209393 2.872026 4.275025 11 H 2.649062 2.141290 1.097787 2.178611 2.775784 12 H 3.227846 2.143027 1.099369 2.161334 2.761527 13 H 3.988951 2.775784 2.178611 1.097787 2.141290 14 H 5.071001 4.275025 2.872026 2.209393 1.092125 15 H 6.951690 5.862776 4.490411 3.516681 2.120689 16 H 6.241317 5.000122 3.916308 2.797260 2.121209 6 7 8 9 10 6 C 0.000000 7 H 3.227846 0.000000 8 H 6.951690 4.343399 0.000000 9 H 6.241317 3.749581 1.849133 0.000000 10 H 5.071001 3.174509 2.440377 3.079984 0.000000 11 H 3.988951 2.515596 3.733798 2.465259 3.094914 12 H 3.526863 3.060264 4.141372 3.547958 2.556889 13 H 2.649062 1.763093 4.705989 4.543277 2.666121 14 H 2.095873 2.556889 6.108241 4.940753 4.885199 15 H 1.087482 4.141372 7.916245 7.062502 6.108241 16 H 1.088978 3.547958 7.062502 6.627935 4.940753 11 12 13 14 15 11 H 0.000000 12 H 1.763093 0.000000 13 H 3.083541 2.515596 0.000000 14 H 2.666121 3.174509 3.094914 0.000000 15 H 4.705989 4.343399 3.733798 2.440377 0.000000 16 H 4.543277 3.749581 2.465259 3.079984 1.849133 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.003089 0.226048 -0.133905 2 6 0 1.883766 -0.444468 0.147882 3 6 0 0.559297 0.179747 0.503549 4 6 0 -0.559297 -0.179747 -0.503549 5 6 0 -1.883766 0.444468 -0.147882 6 6 0 -3.003089 -0.226048 0.133905 7 1 0 -0.247094 0.159380 -1.501615 8 1 0 3.928500 -0.283891 -0.391189 9 1 0 3.040020 1.314249 -0.115786 10 1 0 1.895753 -1.536012 0.114356 11 1 0 0.669791 1.270464 0.560675 12 1 0 0.247094 -0.159380 1.501615 13 1 0 -0.669791 -1.270464 -0.560675 14 1 0 -1.895753 1.536012 -0.114356 15 1 0 -3.928500 0.283891 0.391189 16 1 0 -3.040020 -1.314249 0.115786 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2932319 1.3310593 1.3106024 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2876567672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611683974 A.U. after 11 cycles Convg = 0.1898D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000891395 -0.000761926 0.000092324 2 6 -0.000028653 0.000985518 -0.000089532 3 6 0.001693375 -0.000371471 -0.000396489 4 6 -0.001693375 0.000371471 0.000396489 5 6 0.000028653 -0.000985518 0.000089532 6 6 0.000891395 0.000761926 -0.000092324 7 1 0.000212851 -0.000026125 -0.000137441 8 1 -0.000401832 0.000052375 0.000175715 9 1 -0.000304252 -0.000325484 0.000097442 10 1 0.000333233 0.000197859 -0.000072401 11 1 -0.000256266 0.000116933 0.000018399 12 1 -0.000212851 0.000026125 0.000137441 13 1 0.000256266 -0.000116933 -0.000018399 14 1 -0.000333233 -0.000197859 0.000072401 15 1 0.000401832 -0.000052375 -0.000175715 16 1 0.000304252 0.000325484 -0.000097442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693375 RMS 0.000509474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001935713 RMS 0.000435840 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= -1.44D-03 DEPred=-1.56D-03 R= 9.26D-01 SS= 1.41D+00 RLast= 8.75D-02 DXNew= 5.0454D-01 2.6258D-01 Trust test= 9.26D-01 RLast= 8.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00706 0.00706 0.01728 0.01729 Eigenvalues --- 0.03165 0.03165 0.03165 0.03165 0.04060 Eigenvalues --- 0.04060 0.05407 0.05410 0.09344 0.09365 Eigenvalues --- 0.12851 0.12857 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.21947 0.21957 Eigenvalues --- 0.22000 0.22007 0.28647 0.31703 0.31904 Eigenvalues --- 0.34741 0.35045 0.35165 0.35214 0.36011 Eigenvalues --- 0.36040 0.36351 0.36413 0.36526 0.37021 Eigenvalues --- 0.62269 0.66108 RFO step: Lambda=-2.30919915D-05 EMin= 2.58977786D-03 Quartic linear search produced a step of -0.05310. Iteration 1 RMS(Cart)= 0.00314013 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52254 -0.00194 -0.00163 -0.00112 -0.00275 2.51979 R2 2.05504 -0.00041 -0.00119 0.00026 -0.00093 2.05411 R3 2.05787 -0.00033 -0.00120 0.00045 -0.00074 2.05713 R4 2.84739 -0.00124 -0.00022 -0.00344 -0.00366 2.84373 R5 2.06382 -0.00019 -0.00123 0.00086 -0.00037 2.06345 R6 2.92434 -0.00010 -0.00092 0.00067 -0.00025 2.92409 R7 2.07452 0.00009 -0.00113 0.00149 0.00036 2.07488 R8 2.07751 0.00018 -0.00114 0.00174 0.00060 2.07811 R9 2.84739 -0.00124 -0.00022 -0.00344 -0.00366 2.84373 R10 2.07751 0.00018 -0.00114 0.00174 0.00060 2.07811 R11 2.07452 0.00009 -0.00113 0.00149 0.00036 2.07488 R12 2.52254 -0.00194 -0.00163 -0.00112 -0.00275 2.51979 R13 2.06382 -0.00019 -0.00123 0.00086 -0.00037 2.06345 R14 2.05504 -0.00041 -0.00119 0.00026 -0.00093 2.05411 R15 2.05787 -0.00033 -0.00120 0.00045 -0.00074 2.05713 A1 2.12699 0.00000 -0.00018 0.00018 0.00001 2.12700 A2 2.12571 -0.00032 0.00006 -0.00195 -0.00189 2.12382 A3 2.03047 0.00032 0.00011 0.00176 0.00188 2.03235 A4 2.18806 -0.00032 -0.00003 -0.00136 -0.00139 2.18667 A5 2.07871 -0.00019 -0.00020 -0.00120 -0.00140 2.07731 A6 2.01634 0.00052 0.00023 0.00256 0.00280 2.01913 A7 1.96658 -0.00017 -0.00022 -0.00037 -0.00059 1.96599 A8 1.91284 0.00024 0.00003 0.00205 0.00208 1.91492 A9 1.91360 0.00015 -0.00015 0.00152 0.00137 1.91496 A10 1.91498 -0.00013 0.00001 -0.00141 -0.00140 1.91358 A11 1.89008 -0.00004 0.00030 -0.00119 -0.00090 1.88918 A12 1.86276 -0.00005 0.00005 -0.00064 -0.00059 1.86216 A13 1.96658 -0.00017 -0.00022 -0.00037 -0.00059 1.96599 A14 1.89008 -0.00004 0.00030 -0.00119 -0.00090 1.88918 A15 1.91498 -0.00013 0.00001 -0.00141 -0.00140 1.91358 A16 1.91360 0.00015 -0.00015 0.00152 0.00137 1.91496 A17 1.91284 0.00024 0.00003 0.00205 0.00208 1.91492 A18 1.86276 -0.00005 0.00005 -0.00064 -0.00059 1.86216 A19 2.18806 -0.00032 -0.00003 -0.00136 -0.00139 2.18667 A20 2.01634 0.00052 0.00023 0.00256 0.00280 2.01913 A21 2.07871 -0.00019 -0.00020 -0.00120 -0.00140 2.07731 A22 2.12699 0.00000 -0.00018 0.00018 0.00001 2.12700 A23 2.12571 -0.00032 0.00006 -0.00195 -0.00189 2.12382 A24 2.03047 0.00032 0.00011 0.00176 0.00188 2.03235 D1 -3.13361 -0.00006 -0.00024 -0.00162 -0.00186 -3.13547 D2 -0.00548 -0.00005 0.00013 -0.00147 -0.00134 -0.00682 D3 0.01118 0.00002 -0.00020 0.00058 0.00038 0.01156 D4 3.13931 0.00003 0.00017 0.00073 0.00090 3.14021 D5 2.07315 -0.00002 0.00011 -0.00089 -0.00078 2.07237 D6 -0.06447 0.00009 0.00023 -0.00030 -0.00007 -0.06455 D7 -2.10368 -0.00008 0.00024 -0.00160 -0.00136 -2.10504 D8 -1.05541 -0.00002 -0.00025 -0.00101 -0.00125 -1.05667 D9 3.09015 0.00008 -0.00013 -0.00042 -0.00055 3.08960 D10 1.05094 -0.00009 -0.00012 -0.00171 -0.00184 1.04911 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02182 0.00005 -0.00013 0.00085 0.00072 -1.02110 D13 1.00518 -0.00010 0.00011 -0.00136 -0.00125 1.00393 D14 -1.00518 0.00010 -0.00011 0.00136 0.00125 -1.00393 D15 1.11459 0.00015 -0.00024 0.00221 0.00197 1.11656 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02182 -0.00005 0.00013 -0.00085 -0.00072 1.02110 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.11459 -0.00015 0.00024 -0.00221 -0.00197 -1.11656 D20 -2.07315 0.00002 -0.00011 0.00089 0.00078 -2.07237 D21 1.05541 0.00002 0.00025 0.00101 0.00125 1.05667 D22 2.10368 0.00008 -0.00024 0.00160 0.00136 2.10504 D23 -1.05094 0.00009 0.00012 0.00171 0.00184 -1.04911 D24 0.06447 -0.00009 -0.00023 0.00030 0.00007 0.06455 D25 -3.09015 -0.00008 0.00013 0.00042 0.00055 -3.08960 D26 3.13361 0.00006 0.00024 0.00162 0.00186 3.13547 D27 -0.01118 -0.00002 0.00020 -0.00058 -0.00038 -0.01156 D28 0.00548 0.00005 -0.00013 0.00147 0.00134 0.00682 D29 -3.13931 -0.00003 -0.00017 -0.00073 -0.00090 -3.14021 Item Value Threshold Converged? Maximum Force 0.001936 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.012813 0.001800 NO RMS Displacement 0.003140 0.001200 NO Predicted change in Energy=-1.592923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998867 0.225235 -0.134620 2 6 0 1.881364 -0.445197 0.147710 3 6 0 0.559312 0.179358 0.503570 4 6 0 -0.559312 -0.179358 -0.503570 5 6 0 -1.881364 0.445197 -0.147710 6 6 0 -2.998867 -0.225235 0.134620 7 1 0 -0.245558 0.159434 -1.501613 8 1 0 3.924436 -0.283970 -0.390707 9 1 0 3.033240 1.313115 -0.115785 10 1 0 1.895593 -1.536525 0.114390 11 1 0 0.668477 1.270400 0.560722 12 1 0 0.245558 -0.159434 1.501613 13 1 0 -0.668477 -1.270400 -0.560722 14 1 0 -1.895593 1.536525 -0.114390 15 1 0 -3.924436 0.283970 0.390707 16 1 0 -3.033240 -1.313115 0.115785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333417 0.000000 3 C 2.522066 1.504835 0.000000 4 C 3.600064 2.540027 1.547362 0.000000 5 C 4.885203 3.877912 2.540027 1.504835 0.000000 6 C 6.020650 4.885203 3.600064 2.522066 1.333417 7 H 3.521263 2.758559 2.160780 1.099687 2.142563 8 H 1.086991 2.118969 3.512615 4.486388 5.856454 9 H 1.088585 2.118468 2.790936 3.909512 4.990755 10 H 2.093566 1.091930 2.209381 2.872340 4.273328 11 H 2.646995 2.141249 1.097978 2.177609 2.772098 12 H 3.225823 2.142563 1.099687 2.160780 2.758559 13 H 3.983454 2.772098 2.177609 1.097978 2.141249 14 H 5.067113 4.273328 2.872340 2.209381 1.091930 15 H 6.943453 5.856454 4.486388 3.512615 2.118969 16 H 6.230212 4.990755 3.909512 2.790936 2.118468 6 7 8 9 10 6 C 0.000000 7 H 3.225823 0.000000 8 H 6.943453 4.338153 0.000000 9 H 6.230212 3.741927 1.849458 0.000000 10 H 5.067113 3.173685 2.437257 3.076958 0.000000 11 H 3.983454 2.514544 3.731293 2.459997 3.095780 12 H 3.521263 3.059777 4.138904 3.543380 2.558004 13 H 2.646995 1.763112 4.700724 4.535993 2.664781 14 H 2.093566 2.558004 6.104367 4.933894 4.885599 15 H 1.086991 4.138904 7.908094 7.051590 6.104367 16 H 1.088585 3.543380 7.051590 6.614597 4.933894 11 12 13 14 15 11 H 0.000000 12 H 1.763112 0.000000 13 H 3.082328 2.514544 0.000000 14 H 2.664781 3.173685 3.095780 0.000000 15 H 4.700724 4.338153 3.731293 2.437257 0.000000 16 H 4.535993 3.741927 2.459997 3.076958 1.849458 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998867 0.225235 -0.134620 2 6 0 1.881364 -0.445197 0.147710 3 6 0 0.559312 0.179358 0.503570 4 6 0 -0.559312 -0.179358 -0.503570 5 6 0 -1.881364 0.445197 -0.147710 6 6 0 -2.998867 -0.225235 0.134620 7 1 0 -0.245558 0.159434 -1.501613 8 1 0 3.924436 -0.283970 -0.390707 9 1 0 3.033240 1.313115 -0.115785 10 1 0 1.895593 -1.536525 0.114390 11 1 0 0.668477 1.270400 0.560722 12 1 0 0.245558 -0.159434 1.501613 13 1 0 -0.668477 -1.270400 -0.560722 14 1 0 -1.895593 1.536525 -0.114390 15 1 0 -3.924436 0.283970 0.390707 16 1 0 -3.033240 -1.313115 0.115785 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2910078 1.3344845 1.3139395 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4754930257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19752336. SCF Done: E(RB3LYP) = -234.611701581 A.U. after 8 cycles Convg = 0.2244D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210908 -0.000016089 -0.000051032 2 6 -0.000307852 0.000106341 0.000153133 3 6 0.000619506 -0.000143575 -0.000029340 4 6 -0.000619506 0.000143575 0.000029340 5 6 0.000307852 -0.000106341 -0.000153133 6 6 -0.000210908 0.000016089 0.000051032 7 1 0.000094107 -0.000048347 -0.000003376 8 1 -0.000079374 0.000028618 0.000001187 9 1 -0.000061540 -0.000048621 0.000015014 10 1 0.000052978 0.000047757 -0.000011638 11 1 -0.000044330 -0.000019832 0.000023994 12 1 -0.000094107 0.000048347 0.000003376 13 1 0.000044330 0.000019832 -0.000023994 14 1 -0.000052978 -0.000047757 0.000011638 15 1 0.000079374 -0.000028618 -0.000001187 16 1 0.000061540 0.000048621 -0.000015014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619506 RMS 0.000160078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000272501 RMS 0.000066854 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= -1.76D-05 DEPred=-1.59D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.19D-02 DXNew= 5.0454D-01 3.5844D-02 Trust test= 1.11D+00 RLast= 1.19D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00259 0.00703 0.00706 0.01725 0.01730 Eigenvalues --- 0.03164 0.03165 0.03165 0.03200 0.04063 Eigenvalues --- 0.04066 0.05293 0.05416 0.08938 0.09355 Eigenvalues --- 0.12847 0.12904 0.15173 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21854 0.21945 Eigenvalues --- 0.22000 0.22511 0.27783 0.30845 0.31904 Eigenvalues --- 0.34781 0.35045 0.35160 0.35214 0.35946 Eigenvalues --- 0.36011 0.36338 0.36351 0.36468 0.36526 Eigenvalues --- 0.62269 0.69346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.20050927D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10729 -0.10729 Iteration 1 RMS(Cart)= 0.00078001 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51979 0.00005 -0.00029 0.00029 -0.00001 2.51978 R2 2.05411 -0.00008 -0.00010 -0.00016 -0.00026 2.05385 R3 2.05713 -0.00005 -0.00008 -0.00008 -0.00016 2.05696 R4 2.84373 -0.00023 -0.00039 -0.00060 -0.00099 2.84273 R5 2.06345 -0.00005 -0.00004 -0.00009 -0.00013 2.06332 R6 2.92409 0.00027 -0.00003 0.00109 0.00107 2.92516 R7 2.07488 -0.00002 0.00004 -0.00007 -0.00003 2.07485 R8 2.07811 0.00002 0.00006 0.00004 0.00011 2.07821 R9 2.84373 -0.00023 -0.00039 -0.00060 -0.00099 2.84273 R10 2.07811 0.00002 0.00006 0.00004 0.00011 2.07821 R11 2.07488 -0.00002 0.00004 -0.00007 -0.00003 2.07485 R12 2.51979 0.00005 -0.00029 0.00029 -0.00001 2.51978 R13 2.06345 -0.00005 -0.00004 -0.00009 -0.00013 2.06332 R14 2.05411 -0.00008 -0.00010 -0.00016 -0.00026 2.05385 R15 2.05713 -0.00005 -0.00008 -0.00008 -0.00016 2.05696 A1 2.12700 0.00003 0.00000 0.00020 0.00020 2.12720 A2 2.12382 -0.00008 -0.00020 -0.00043 -0.00064 2.12319 A3 2.03235 0.00005 0.00020 0.00024 0.00044 2.03279 A4 2.18667 0.00001 -0.00015 0.00013 -0.00002 2.18665 A5 2.07731 -0.00006 -0.00015 -0.00036 -0.00051 2.07681 A6 2.01913 0.00005 0.00030 0.00021 0.00051 2.01965 A7 1.96599 0.00009 -0.00006 0.00065 0.00058 1.96657 A8 1.91492 -0.00001 0.00022 0.00004 0.00026 1.91518 A9 1.91496 0.00004 0.00015 0.00072 0.00086 1.91583 A10 1.91358 -0.00004 -0.00015 -0.00032 -0.00047 1.91311 A11 1.88918 -0.00008 -0.00010 -0.00063 -0.00073 1.88846 A12 1.86216 -0.00001 -0.00006 -0.00052 -0.00059 1.86158 A13 1.96599 0.00009 -0.00006 0.00065 0.00058 1.96657 A14 1.88918 -0.00008 -0.00010 -0.00063 -0.00073 1.88846 A15 1.91358 -0.00004 -0.00015 -0.00032 -0.00047 1.91311 A16 1.91496 0.00004 0.00015 0.00072 0.00086 1.91583 A17 1.91492 -0.00001 0.00022 0.00004 0.00026 1.91518 A18 1.86216 -0.00001 -0.00006 -0.00052 -0.00059 1.86158 A19 2.18667 0.00001 -0.00015 0.00013 -0.00002 2.18665 A20 2.01913 0.00005 0.00030 0.00021 0.00051 2.01965 A21 2.07731 -0.00006 -0.00015 -0.00036 -0.00051 2.07681 A22 2.12700 0.00003 0.00000 0.00020 0.00020 2.12720 A23 2.12382 -0.00008 -0.00020 -0.00043 -0.00064 2.12319 A24 2.03235 0.00005 0.00020 0.00024 0.00044 2.03279 D1 -3.13547 0.00003 -0.00020 0.00148 0.00128 -3.13420 D2 -0.00682 0.00001 -0.00014 0.00022 0.00008 -0.00674 D3 0.01156 0.00001 0.00004 0.00060 0.00064 0.01220 D4 3.14021 -0.00001 0.00010 -0.00066 -0.00056 3.13965 D5 2.07237 -0.00001 -0.00008 -0.00141 -0.00150 2.07087 D6 -0.06455 -0.00001 -0.00001 -0.00148 -0.00149 -0.06603 D7 -2.10504 -0.00002 -0.00015 -0.00128 -0.00143 -2.10647 D8 -1.05667 0.00001 -0.00013 -0.00019 -0.00033 -1.05699 D9 3.08960 0.00001 -0.00006 -0.00025 -0.00031 3.08929 D10 1.04911 0.00000 -0.00020 -0.00006 -0.00026 1.04885 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02110 0.00006 0.00008 0.00088 0.00096 -1.02014 D13 1.00393 -0.00002 -0.00013 -0.00026 -0.00040 1.00353 D14 -1.00393 0.00002 0.00013 0.00026 0.00040 -1.00353 D15 1.11656 0.00008 0.00021 0.00115 0.00136 1.11792 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02110 -0.00006 -0.00008 -0.00088 -0.00096 1.02014 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.11656 -0.00008 -0.00021 -0.00115 -0.00136 -1.11792 D20 -2.07237 0.00001 0.00008 0.00141 0.00150 -2.07087 D21 1.05667 -0.00001 0.00013 0.00019 0.00033 1.05699 D22 2.10504 0.00002 0.00015 0.00128 0.00143 2.10647 D23 -1.04911 0.00000 0.00020 0.00006 0.00026 -1.04885 D24 0.06455 0.00001 0.00001 0.00148 0.00149 0.06603 D25 -3.08960 -0.00001 0.00006 0.00025 0.00031 -3.08929 D26 3.13547 -0.00003 0.00020 -0.00148 -0.00128 3.13420 D27 -0.01156 -0.00001 -0.00004 -0.00060 -0.00064 -0.01220 D28 0.00682 -0.00001 0.00014 -0.00022 -0.00008 0.00674 D29 -3.14021 0.00001 -0.00010 0.00066 0.00056 -3.13965 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002121 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-9.964158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998560 0.225074 -0.134645 2 6 0 1.881290 -0.445385 0.148520 3 6 0 0.559591 0.178964 0.503834 4 6 0 -0.559591 -0.178964 -0.503834 5 6 0 -1.881290 0.445385 -0.148520 6 6 0 -2.998560 -0.225074 0.134645 7 1 0 -0.244567 0.159556 -1.501632 8 1 0 3.923908 -0.283852 -0.391496 9 1 0 3.032118 1.312898 -0.116145 10 1 0 1.896052 -1.536632 0.115034 11 1 0 0.668551 1.269987 0.561436 12 1 0 0.244567 -0.159556 1.501632 13 1 0 -0.668551 -1.269987 -0.561436 14 1 0 -1.896052 1.536632 -0.115034 15 1 0 -3.923908 0.283852 0.391496 16 1 0 -3.032118 -1.312898 0.116145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333412 0.000000 3 C 2.521577 1.504310 0.000000 4 C 3.599998 2.540561 1.547927 0.000000 5 C 4.884841 3.877978 2.540561 1.504310 0.000000 6 C 6.020016 4.884841 3.599998 2.521577 1.333412 7 H 3.520059 2.758301 2.160773 1.099744 2.142772 8 H 1.086851 2.118961 3.512042 4.486132 5.855865 9 H 1.088499 2.118020 2.789905 3.908494 4.989509 10 H 2.093197 1.091861 2.209200 2.873403 4.273894 11 H 2.646756 2.140966 1.097962 2.177749 2.772309 12 H 3.226425 2.142772 1.099744 2.160773 2.758301 13 H 3.983096 2.772309 2.177749 1.097962 2.140966 14 H 5.067326 4.273894 2.873403 2.209200 1.091861 15 H 6.942682 5.855865 4.486132 3.512042 2.118961 16 H 6.228750 4.989509 3.908494 2.789905 2.118020 6 7 8 9 10 6 C 0.000000 7 H 3.226425 0.000000 8 H 6.942682 4.336496 0.000000 9 H 6.228750 3.739844 1.849518 0.000000 10 H 5.067326 3.173785 2.436848 3.076347 0.000000 11 H 3.983096 2.514576 3.730931 2.459148 3.095665 12 H 3.520059 3.059522 4.139678 3.543411 2.558592 13 H 2.646756 1.762760 4.700214 4.534812 2.665689 14 H 2.093197 2.558592 6.104304 4.933246 4.886506 15 H 1.086851 4.139678 7.907185 7.050030 6.104304 16 H 1.088499 3.543411 7.050030 6.612391 4.933246 11 12 13 14 15 11 H 0.000000 12 H 1.762760 0.000000 13 H 3.082231 2.514576 0.000000 14 H 2.665689 3.173785 3.095665 0.000000 15 H 4.700214 4.336496 3.730931 2.436848 0.000000 16 H 4.534812 3.739844 2.459148 3.076347 1.849518 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998560 0.225074 -0.134645 2 6 0 1.881290 -0.445385 0.148520 3 6 0 0.559591 0.178964 0.503834 4 6 0 -0.559591 -0.178964 -0.503834 5 6 0 -1.881290 0.445385 -0.148520 6 6 0 -2.998560 -0.225074 0.134645 7 1 0 -0.244567 0.159556 -1.501632 8 1 0 3.923908 -0.283852 -0.391496 9 1 0 3.032118 1.312898 -0.116145 10 1 0 1.896052 -1.536632 0.115034 11 1 0 0.668551 1.269987 0.561436 12 1 0 0.244567 -0.159556 1.501632 13 1 0 -0.668551 -1.269987 -0.561436 14 1 0 -1.896052 1.536632 -0.115034 15 1 0 -3.923908 0.283852 0.391496 16 1 0 -3.032118 -1.312898 0.116145 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2849188 1.3346441 1.3141712 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4860010836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19752336. SCF Done: E(RB3LYP) = -234.611702675 A.U. after 7 cycles Convg = 0.8823D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084281 0.000044830 -0.000039178 2 6 -0.000129342 -0.000034012 0.000004813 3 6 0.000100835 0.000002742 0.000070311 4 6 -0.000100835 -0.000002742 -0.000070311 5 6 0.000129342 0.000034012 -0.000004813 6 6 -0.000084281 -0.000044830 0.000039178 7 1 0.000021496 -0.000007628 0.000012860 8 1 0.000001370 -0.000004345 0.000011738 9 1 0.000001393 0.000013918 0.000006721 10 1 0.000008588 -0.000007782 0.000019895 11 1 -0.000009420 0.000001611 -0.000001192 12 1 -0.000021496 0.000007628 -0.000012860 13 1 0.000009420 -0.000001611 0.000001192 14 1 -0.000008588 0.000007782 -0.000019895 15 1 -0.000001370 0.000004345 -0.000011738 16 1 -0.000001393 -0.000013918 -0.000006721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129342 RMS 0.000043486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000105550 RMS 0.000021783 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= -1.09D-06 DEPred=-9.96D-07 R= 1.10D+00 SS= 1.41D+00 RLast= 5.85D-03 DXNew= 5.0454D-01 1.7554D-02 Trust test= 1.10D+00 RLast= 5.85D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00259 0.00664 0.00706 0.01725 0.01788 Eigenvalues --- 0.03149 0.03165 0.03165 0.03262 0.04053 Eigenvalues --- 0.04059 0.05285 0.05417 0.08289 0.09359 Eigenvalues --- 0.12833 0.12851 0.15215 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.21945 0.22000 Eigenvalues --- 0.22034 0.22980 0.26078 0.30881 0.31904 Eigenvalues --- 0.35045 0.35073 0.35214 0.35367 0.36011 Eigenvalues --- 0.36101 0.36351 0.36428 0.36526 0.36767 Eigenvalues --- 0.62269 0.69671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.71741286D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11339 -0.11659 0.00320 Iteration 1 RMS(Cart)= 0.00042353 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.82D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51978 0.00011 0.00001 0.00016 0.00016 2.51995 R2 2.05385 0.00000 -0.00003 0.00001 -0.00002 2.05383 R3 2.05696 0.00001 -0.00002 0.00004 0.00003 2.05699 R4 2.84273 -0.00003 -0.00010 -0.00012 -0.00022 2.84251 R5 2.06332 0.00001 -0.00001 0.00003 0.00002 2.06334 R6 2.92516 0.00006 0.00012 0.00019 0.00031 2.92547 R7 2.07485 0.00000 0.00000 0.00001 0.00000 2.07485 R8 2.07821 -0.00001 0.00001 -0.00001 0.00000 2.07821 R9 2.84273 -0.00003 -0.00010 -0.00012 -0.00022 2.84251 R10 2.07821 -0.00001 0.00001 -0.00001 0.00000 2.07821 R11 2.07485 0.00000 0.00000 0.00001 0.00000 2.07485 R12 2.51978 0.00011 0.00001 0.00016 0.00016 2.51995 R13 2.06332 0.00001 -0.00001 0.00003 0.00002 2.06334 R14 2.05385 0.00000 -0.00003 0.00001 -0.00002 2.05383 R15 2.05696 0.00001 -0.00002 0.00004 0.00003 2.05699 A1 2.12720 -0.00001 0.00002 -0.00004 -0.00002 2.12717 A2 2.12319 0.00000 -0.00007 0.00001 -0.00006 2.12313 A3 2.03279 0.00000 0.00004 0.00003 0.00008 2.03287 A4 2.18665 0.00000 0.00000 -0.00001 -0.00001 2.18664 A5 2.07681 -0.00001 -0.00005 -0.00003 -0.00009 2.07672 A6 2.01965 0.00000 0.00005 0.00005 0.00010 2.01975 A7 1.96657 -0.00002 0.00007 -0.00014 -0.00007 1.96650 A8 1.91518 0.00001 0.00002 0.00010 0.00013 1.91531 A9 1.91583 0.00002 0.00009 0.00020 0.00029 1.91612 A10 1.91311 0.00000 -0.00005 -0.00008 -0.00013 1.91299 A11 1.88846 -0.00001 -0.00008 -0.00010 -0.00018 1.88828 A12 1.86158 0.00000 -0.00006 0.00002 -0.00004 1.86153 A13 1.96657 -0.00002 0.00007 -0.00014 -0.00007 1.96650 A14 1.88846 -0.00001 -0.00008 -0.00010 -0.00018 1.88828 A15 1.91311 0.00000 -0.00005 -0.00008 -0.00013 1.91299 A16 1.91583 0.00002 0.00009 0.00020 0.00029 1.91612 A17 1.91518 0.00001 0.00002 0.00010 0.00013 1.91531 A18 1.86158 0.00000 -0.00006 0.00002 -0.00004 1.86153 A19 2.18665 0.00000 0.00000 -0.00001 -0.00001 2.18664 A20 2.01965 0.00000 0.00005 0.00005 0.00010 2.01975 A21 2.07681 -0.00001 -0.00005 -0.00003 -0.00009 2.07672 A22 2.12720 -0.00001 0.00002 -0.00004 -0.00002 2.12717 A23 2.12319 0.00000 -0.00007 0.00001 -0.00006 2.12313 A24 2.03279 0.00000 0.00004 0.00003 0.00008 2.03287 D1 -3.13420 -0.00001 0.00015 -0.00046 -0.00031 -3.13451 D2 -0.00674 0.00000 0.00001 -0.00005 -0.00003 -0.00678 D3 0.01220 0.00000 0.00007 0.00001 0.00008 0.01228 D4 3.13965 0.00001 -0.00007 0.00043 0.00036 3.14001 D5 2.07087 0.00000 -0.00017 -0.00055 -0.00072 2.07015 D6 -0.06603 0.00001 -0.00017 -0.00043 -0.00060 -0.06663 D7 -2.10647 -0.00001 -0.00016 -0.00063 -0.00079 -2.10726 D8 -1.05699 -0.00001 -0.00003 -0.00095 -0.00099 -1.05798 D9 3.08929 0.00000 -0.00003 -0.00083 -0.00087 3.08842 D10 1.04885 -0.00002 -0.00002 -0.00103 -0.00106 1.04779 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02014 0.00001 0.00011 0.00009 0.00020 -1.01994 D13 1.00353 0.00000 -0.00004 0.00002 -0.00002 1.00351 D14 -1.00353 0.00000 0.00004 -0.00002 0.00002 -1.00351 D15 1.11792 0.00001 0.00015 0.00007 0.00022 1.11814 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02014 -0.00001 -0.00011 -0.00009 -0.00020 1.01994 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.11792 -0.00001 -0.00015 -0.00007 -0.00022 -1.11814 D20 -2.07087 0.00000 0.00017 0.00055 0.00072 -2.07015 D21 1.05699 0.00001 0.00003 0.00095 0.00099 1.05798 D22 2.10647 0.00001 0.00016 0.00063 0.00079 2.10726 D23 -1.04885 0.00002 0.00002 0.00103 0.00106 -1.04779 D24 0.06603 -0.00001 0.00017 0.00043 0.00060 0.06663 D25 -3.08929 0.00000 0.00003 0.00083 0.00087 -3.08842 D26 3.13420 0.00001 -0.00015 0.00046 0.00031 3.13451 D27 -0.01220 0.00000 -0.00007 -0.00001 -0.00008 -0.01228 D28 0.00674 0.00000 -0.00001 0.00005 0.00003 0.00678 D29 -3.13965 -0.00001 0.00007 -0.00043 -0.00036 -3.14001 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-8.424468D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5043 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5479 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.098 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0997 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5043 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,13) 1.098 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3334 -DE/DX = 0.0001 ! ! R13 R(5,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,8) 121.8794 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.6497 -DE/DX = 0.0 ! ! A3 A(8,1,9) 116.4704 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2861 -DE/DX = 0.0 ! ! A5 A(1,2,10) 118.9922 -DE/DX = 0.0 ! ! A6 A(3,2,10) 115.7172 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6761 -DE/DX = 0.0 ! ! A8 A(2,3,11) 109.7318 -DE/DX = 0.0 ! ! A9 A(2,3,12) 109.7688 -DE/DX = 0.0 ! ! A10 A(4,3,11) 109.6134 -DE/DX = 0.0 ! ! A11 A(4,3,12) 108.2007 -DE/DX = 0.0 ! ! A12 A(11,3,12) 106.6604 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6761 -DE/DX = 0.0 ! ! A14 A(3,4,7) 108.2007 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.6134 -DE/DX = 0.0 ! ! A16 A(5,4,7) 109.7688 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7318 -DE/DX = 0.0 ! ! A18 A(7,4,13) 106.6604 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2861 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7172 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.9922 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8794 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.6497 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4704 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.5762 -DE/DX = 0.0 ! ! D2 D(8,1,2,10) -0.3864 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 0.699 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) 179.8889 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 118.6522 -DE/DX = 0.0 ! ! D6 D(1,2,3,11) -3.7833 -DE/DX = 0.0 ! ! D7 D(1,2,3,12) -120.6919 -DE/DX = 0.0 ! ! D8 D(10,2,3,4) -60.5613 -DE/DX = 0.0 ! ! D9 D(10,2,3,11) 177.0033 -DE/DX = 0.0 ! ! D10 D(10,2,3,12) 60.0946 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -58.4499 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 57.498 -DE/DX = 0.0 ! ! D14 D(11,3,4,5) -57.498 -DE/DX = 0.0 ! ! D15 D(11,3,4,7) 64.0521 -DE/DX = 0.0 ! ! D16 D(11,3,4,13) 180.0 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 58.4499 -DE/DX = 0.0 ! ! D18 D(12,3,4,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,3,4,13) -64.0521 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -118.6522 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 60.5613 -DE/DX = 0.0 ! ! D22 D(7,4,5,6) 120.6919 -DE/DX = 0.0 ! ! D23 D(7,4,5,14) -60.0946 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 3.7833 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -177.0033 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.5762 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -0.699 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.3864 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.8889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998560 0.225074 -0.134645 2 6 0 1.881290 -0.445385 0.148520 3 6 0 0.559591 0.178964 0.503834 4 6 0 -0.559591 -0.178964 -0.503834 5 6 0 -1.881290 0.445385 -0.148520 6 6 0 -2.998560 -0.225074 0.134645 7 1 0 -0.244567 0.159556 -1.501632 8 1 0 3.923908 -0.283852 -0.391496 9 1 0 3.032118 1.312898 -0.116145 10 1 0 1.896052 -1.536632 0.115034 11 1 0 0.668551 1.269987 0.561436 12 1 0 0.244567 -0.159556 1.501632 13 1 0 -0.668551 -1.269987 -0.561436 14 1 0 -1.896052 1.536632 -0.115034 15 1 0 -3.923908 0.283852 0.391496 16 1 0 -3.032118 -1.312898 0.116145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333412 0.000000 3 C 2.521577 1.504310 0.000000 4 C 3.599998 2.540561 1.547927 0.000000 5 C 4.884841 3.877978 2.540561 1.504310 0.000000 6 C 6.020016 4.884841 3.599998 2.521577 1.333412 7 H 3.520059 2.758301 2.160773 1.099744 2.142772 8 H 1.086851 2.118961 3.512042 4.486132 5.855865 9 H 1.088499 2.118020 2.789905 3.908494 4.989509 10 H 2.093197 1.091861 2.209200 2.873403 4.273894 11 H 2.646756 2.140966 1.097962 2.177749 2.772309 12 H 3.226425 2.142772 1.099744 2.160773 2.758301 13 H 3.983096 2.772309 2.177749 1.097962 2.140966 14 H 5.067326 4.273894 2.873403 2.209200 1.091861 15 H 6.942682 5.855865 4.486132 3.512042 2.118961 16 H 6.228750 4.989509 3.908494 2.789905 2.118020 6 7 8 9 10 6 C 0.000000 7 H 3.226425 0.000000 8 H 6.942682 4.336496 0.000000 9 H 6.228750 3.739844 1.849518 0.000000 10 H 5.067326 3.173785 2.436848 3.076347 0.000000 11 H 3.983096 2.514576 3.730931 2.459148 3.095665 12 H 3.520059 3.059522 4.139678 3.543411 2.558592 13 H 2.646756 1.762760 4.700214 4.534812 2.665689 14 H 2.093197 2.558592 6.104304 4.933246 4.886506 15 H 1.086851 4.139678 7.907185 7.050030 6.104304 16 H 1.088499 3.543411 7.050030 6.612391 4.933246 11 12 13 14 15 11 H 0.000000 12 H 1.762760 0.000000 13 H 3.082231 2.514576 0.000000 14 H 2.665689 3.173785 3.095665 0.000000 15 H 4.700214 4.336496 3.730931 2.436848 0.000000 16 H 4.534812 3.739844 2.459148 3.076347 1.849518 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998560 0.225074 -0.134645 2 6 0 1.881290 -0.445385 0.148520 3 6 0 0.559591 0.178964 0.503834 4 6 0 -0.559591 -0.178964 -0.503834 5 6 0 -1.881290 0.445385 -0.148520 6 6 0 -2.998560 -0.225074 0.134645 7 1 0 -0.244567 0.159556 -1.501632 8 1 0 3.923908 -0.283852 -0.391496 9 1 0 3.032118 1.312898 -0.116145 10 1 0 1.896052 -1.536632 0.115034 11 1 0 0.668551 1.269987 0.561436 12 1 0 0.244567 -0.159556 1.501632 13 1 0 -0.668551 -1.269987 -0.561436 14 1 0 -1.896052 1.536632 -0.115034 15 1 0 -3.923908 0.283852 0.391496 16 1 0 -3.032118 -1.312898 0.116145 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2849188 1.3346441 1.3141712 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18698 -10.18693 -10.17615 Alpha occ. eigenvalues -- -10.17615 -0.80864 -0.76794 -0.70916 -0.63049 Alpha occ. eigenvalues -- -0.55583 -0.54728 -0.47483 -0.45813 -0.43915 Alpha occ. eigenvalues -- -0.40106 -0.39952 -0.38020 -0.35060 -0.33830 Alpha occ. eigenvalues -- -0.32896 -0.25910 -0.24668 Alpha virt. eigenvalues -- 0.02000 0.02740 0.10999 0.11368 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15792 0.18784 0.18825 Alpha virt. eigenvalues -- 0.19141 0.20593 0.24372 0.29683 0.31242 Alpha virt. eigenvalues -- 0.37522 0.37743 0.48793 0.51647 0.53035 Alpha virt. eigenvalues -- 0.53188 0.54844 0.58054 0.60553 0.60763 Alpha virt. eigenvalues -- 0.65086 0.66977 0.67852 0.68786 0.70385 Alpha virt. eigenvalues -- 0.74653 0.76283 0.79373 0.83502 0.84896 Alpha virt. eigenvalues -- 0.86695 0.87549 0.90045 0.90133 0.93155 Alpha virt. eigenvalues -- 0.93337 0.95930 0.96574 0.99383 1.10449 Alpha virt. eigenvalues -- 1.17496 1.18912 1.30450 1.30951 1.33656 Alpha virt. eigenvalues -- 1.37832 1.47341 1.48770 1.60946 1.62183 Alpha virt. eigenvalues -- 1.67713 1.71120 1.75454 1.85545 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94132 1.98931 1.99921 2.01713 Alpha virt. eigenvalues -- 2.08923 2.13634 2.20151 2.23352 2.25386 Alpha virt. eigenvalues -- 2.34880 2.35739 2.41836 2.46359 2.51963 Alpha virt. eigenvalues -- 2.59882 2.61709 2.78478 2.78810 2.85133 Alpha virt. eigenvalues -- 2.93633 4.10566 4.12833 4.18613 4.32139 Alpha virt. eigenvalues -- 4.39377 4.51480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007027 0.685041 -0.032330 -0.001585 -0.000045 -0.000001 2 C 0.685041 4.770293 0.388347 -0.041016 0.003957 -0.000045 3 C -0.032330 0.388347 5.054535 0.351935 -0.041016 -0.001585 4 C -0.001585 -0.041016 0.351935 5.054535 0.388347 -0.032330 5 C -0.000045 0.003957 -0.041016 0.388347 4.770293 0.685041 6 C -0.000001 -0.000045 -0.001585 -0.032330 0.685041 5.007027 7 H 0.001645 0.000499 -0.044002 0.363118 -0.032408 0.000806 8 H 0.365378 -0.024698 0.004904 -0.000103 0.000002 0.000000 9 H 0.368714 -0.035263 -0.012420 0.000191 -0.000008 0.000000 10 H -0.047492 0.367098 -0.056912 -0.002111 0.000030 0.000000 11 H -0.006771 -0.037948 0.367802 -0.038452 -0.002070 0.000083 12 H 0.000806 -0.032408 0.363118 -0.044002 0.000499 0.001645 13 H 0.000083 -0.002070 -0.038452 0.367802 -0.037948 -0.006771 14 H 0.000000 0.000030 -0.002111 -0.056912 0.367098 -0.047492 15 H 0.000000 0.000002 -0.000103 0.004904 -0.024698 0.365378 16 H 0.000000 -0.000008 0.000191 -0.012420 -0.035263 0.368714 7 8 9 10 11 12 1 C 0.001645 0.365378 0.368714 -0.047492 -0.006771 0.000806 2 C 0.000499 -0.024698 -0.035263 0.367098 -0.037948 -0.032408 3 C -0.044002 0.004904 -0.012420 -0.056912 0.367802 0.363118 4 C 0.363118 -0.000103 0.000191 -0.002111 -0.038452 -0.044002 5 C -0.032408 0.000002 -0.000008 0.000030 -0.002070 0.000499 6 C 0.000806 0.000000 0.000000 0.000000 0.000083 0.001645 7 H 0.596260 -0.000051 0.000065 -0.000168 -0.004591 0.006299 8 H -0.000051 0.568448 -0.043784 -0.008200 0.000054 -0.000207 9 H 0.000065 -0.043784 0.574914 0.006121 0.007095 0.000155 10 H -0.000168 -0.008200 0.006121 0.610164 0.005400 -0.001943 11 H -0.004591 0.000054 0.007095 0.005400 0.597698 -0.035484 12 H 0.006299 -0.000207 0.000155 -0.001943 -0.035484 0.596260 13 H -0.035484 0.000005 0.000020 0.004046 0.005351 -0.004591 14 H -0.001943 0.000000 0.000000 0.000006 0.004046 -0.000168 15 H -0.000207 0.000000 0.000000 0.000000 0.000005 -0.000051 16 H 0.000155 0.000000 0.000000 0.000000 0.000020 0.000065 13 14 15 16 1 C 0.000083 0.000000 0.000000 0.000000 2 C -0.002070 0.000030 0.000002 -0.000008 3 C -0.038452 -0.002111 -0.000103 0.000191 4 C 0.367802 -0.056912 0.004904 -0.012420 5 C -0.037948 0.367098 -0.024698 -0.035263 6 C -0.006771 -0.047492 0.365378 0.368714 7 H -0.035484 -0.001943 -0.000207 0.000155 8 H 0.000005 0.000000 0.000000 0.000000 9 H 0.000020 0.000000 0.000000 0.000000 10 H 0.004046 0.000006 0.000000 0.000000 11 H 0.005351 0.004046 0.000005 0.000020 12 H -0.004591 -0.000168 -0.000051 0.000065 13 H 0.597698 0.005400 0.000054 0.007095 14 H 0.005400 0.610164 -0.008200 0.006121 15 H 0.000054 -0.008200 0.568448 -0.043784 16 H 0.007095 0.006121 -0.043784 0.574914 Mulliken atomic charges: 1 1 C -0.340468 2 C -0.041810 3 C -0.301903 4 C -0.301903 5 C -0.041810 6 C -0.340468 7 H 0.150006 8 H 0.138252 9 H 0.134200 10 H 0.123961 11 H 0.137762 12 H 0.150006 13 H 0.137762 14 H 0.123961 15 H 0.138252 16 H 0.134200 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068015 2 C 0.082150 3 C -0.014135 4 C -0.014135 5 C 0.082150 6 C -0.068015 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.3446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3808 YY= -35.7648 ZZ= -40.5727 XY= -0.0838 XZ= -1.1491 YZ= -0.0994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1414 YY= 2.4746 ZZ= -2.3333 XY= -0.0838 XZ= -1.1491 YZ= -0.0994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4927 YYYY= -100.1750 ZZZZ= -84.1266 XXXY= -8.1743 XXXZ= -27.9093 YYYX= -0.5304 YYYZ= -0.9822 ZZZX= 0.2165 ZZZY= -2.0774 XXYY= -187.3165 XXZZ= -215.8146 YYZZ= -33.3320 XXYZ= 1.7503 YYXZ= -0.3474 ZZXY= -0.8934 N-N= 2.114860010836D+02 E-N=-9.649389797322D+02 KE= 2.322235730012D+02 Symmetry AG KE= 1.176811687227D+02 Symmetry AU KE= 1.145424042785D+02 1|1|UNPC-CHWS-LAP06|FOpt|RB3LYP|6-31G(d)|C6H10|IR208|14-Feb-2011|0||# opt b3lyp/6-31g(d) geom=connectivity||Ciantiopti631gddft||0,1|C,2.9985 599446,0.2250735308,-0.134645493|C,1.8812903614,-0.4453848398,0.148519 9416|C,0.5595910772,0.1789638544,0.503834363|C,-0.5595910829,-0.178963 8452,-0.503834363|C,-1.8812903671,0.445384849,-0.1485199416|C,-2.99855 99503,-0.2250735217,0.134645493|H,-0.2445669712,0.1595560829,-1.501631 8666|H,3.923907759,-0.2838522701,-0.3914958592|H,3.0321176448,1.312897 6949,-0.1161447232|H,1.8960518249,-1.5366324211,0.1150340102|H,0.66855 05566,1.2699865728,0.5614363842|H,0.2445669656,-0.1595560738,1.5016318 666|H,-0.6685505623,-1.2699865637,-0.5614363842|H,-1.8960518306,1.5366 324303,-0.1150340102|H,-3.9239077646,0.2838522792,0.3914958592|H,-3.03 21176504,-1.3128976858,0.1161447232||Version=IA32W-G09RevB.01|State=1- AG|HF=-234.6117027|RMSD=8.823e-009|RMSF=4.349e-005|Dipole=0.,0.,0.|Qua drupole=-0.1051092,1.8398371,-1.7347279,-0.0622894,-0.8543202,-0.07391 89|PG=CI [X(C6H10)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 4 minutes 0.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 14 15:41:59 2011.