Entering Link 1 = C:\G09W\l1.exe PID= 2548. 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 13-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\anti4opt2.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; ------------------ anti trail 4 opt 2 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.92962 -0.34668 -0.08856 H 2.15662 -1.23434 -0.65471 C 0.55819 -0.30867 0.5394 H 0.42601 -1.17682 1.17983 H 0.45176 0.57528 1.1571 C -0.55819 -0.30893 -0.53928 H -0.42599 -1.17745 -1.17923 H -0.45175 0.57468 -1.15745 C -1.92965 -0.34664 0.08866 H -2.15688 -1.23436 0.65464 C 2.82137 0.61741 -0.00216 H 3.78012 0.54689 -0.47964 H 2.6303 1.5176 0.55272 C -2.82133 0.61747 0.00198 H -3.78012 0.54711 0.47941 H -2.63012 1.5176 -0.55295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 estimate D2E/DX2 ! ! R2 R(1,3) 1.5088 estimate D2E/DX2 ! ! R3 R(1,11) 1.3161 estimate D2E/DX2 ! ! R4 R(3,4) 1.0869 estimate D2E/DX2 ! ! R5 R(3,5) 1.0836 estimate D2E/DX2 ! ! R6 R(3,6) 1.5524 estimate D2E/DX2 ! ! R7 R(6,7) 1.0869 estimate D2E/DX2 ! ! R8 R(6,8) 1.0836 estimate D2E/DX2 ! ! R9 R(6,9) 1.5089 estimate D2E/DX2 ! ! R10 R(9,10) 1.077 estimate D2E/DX2 ! ! R11 R(9,14) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0734 estimate D2E/DX2 ! ! R13 R(11,13) 1.0746 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.5377 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.6984 estimate D2E/DX2 ! ! A3 A(3,1,11) 124.7558 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.6124 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.3082 estimate D2E/DX2 ! ! A6 A(1,3,6) 111.3741 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.6825 estimate D2E/DX2 ! ! A8 A(4,3,6) 108.7738 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.0016 estimate D2E/DX2 ! ! A10 A(3,6,7) 108.7718 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.0029 estimate D2E/DX2 ! ! A12 A(3,6,9) 111.3761 estimate D2E/DX2 ! ! A13 A(7,6,8) 107.6831 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.6103 estimate D2E/DX2 ! ! A15 A(8,6,9) 110.3082 estimate D2E/DX2 ! ! A16 A(6,9,10) 115.5348 estimate D2E/DX2 ! ! A17 A(6,9,14) 124.7579 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.6998 estimate D2E/DX2 ! ! A19 A(1,11,12) 121.8615 estimate D2E/DX2 ! ! A20 A(1,11,13) 121.8076 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3307 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8612 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8081 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3305 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 56.6187 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 175.0229 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -63.802 estimate D2E/DX2 ! ! D4 D(11,1,3,4) -124.4221 estimate D2E/DX2 ! ! D5 D(11,1,3,5) -6.0179 estimate D2E/DX2 ! ! D6 D(11,1,3,6) 115.1572 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -0.2205 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 179.9446 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -179.1393 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 1.0257 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 56.0017 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -61.1507 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 176.9121 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -64.9113 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 177.9363 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 55.9991 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 177.9367 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 60.7843 estimate D2E/DX2 ! ! D19 D(5,3,6,9) -61.1529 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -63.8444 estimate D2E/DX2 ! ! D21 D(3,6,9,14) 115.1447 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 56.5737 estimate D2E/DX2 ! ! D23 D(7,6,9,14) -124.4372 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 174.9775 estimate D2E/DX2 ! ! D25 D(8,6,9,14) -6.0334 estimate D2E/DX2 ! ! D26 D(6,9,14,15) -179.1432 estimate D2E/DX2 ! ! D27 D(6,9,14,16) 1.0103 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -0.1933 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 179.9603 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 1.929618 -0.346677 -0.088562 2 1 0 2.156617 -1.234338 -0.654707 3 6 0 0.558194 -0.308667 0.539400 4 1 0 0.426006 -1.176823 1.179829 5 1 0 0.451757 0.575277 1.157100 6 6 0 -0.558188 -0.308935 -0.539275 7 1 0 -0.425994 -1.177448 -1.179231 8 1 0 -0.451750 0.574681 -1.157452 9 6 0 -1.929649 -0.346639 0.088664 10 1 0 -2.156880 -1.234358 0.654638 11 6 0 2.821366 0.617415 -0.002165 12 1 0 3.780117 0.546887 -0.479635 13 1 0 2.630303 1.517597 0.552718 14 6 0 -2.821331 0.617473 0.001983 15 1 0 -3.780116 0.547106 0.479411 16 1 0 -2.630120 1.517595 -0.552948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077029 0.000000 3 C 1.508836 2.199481 0.000000 4 H 2.135136 2.522665 1.086884 0.000000 5 H 2.141436 3.076345 1.083623 1.752437 0.000000 6 C 2.528586 2.870516 1.552369 2.162681 2.163217 7 H 2.725555 2.635952 2.162661 2.508200 3.049744 8 H 2.768093 3.213857 2.163237 3.049771 2.484648 9 C 3.863334 4.247137 2.528629 2.725611 2.768136 10 H 4.247327 4.507842 2.870856 2.636368 3.214379 11 C 1.316112 2.072847 2.504569 3.217786 2.638317 12 H 2.091828 2.416437 3.485856 4.120080 3.709136 13 H 2.092299 3.042269 2.762074 3.537243 2.449348 14 C 4.848639 5.351673 3.545101 3.892559 3.471192 15 H 5.807108 6.301156 4.422316 4.599346 4.285884 16 H 4.947967 5.522350 3.833250 4.427450 3.648314 6 7 8 9 10 6 C 0.000000 7 H 1.086892 0.000000 8 H 1.083627 1.752454 0.000000 9 C 1.508852 2.135130 2.141453 0.000000 10 H 2.199466 2.522356 3.076322 1.077035 0.000000 11 C 3.545137 3.892604 3.471282 4.848689 5.351951 12 H 4.422316 4.599363 4.285896 5.807132 6.301377 13 H 3.833424 4.427625 3.648674 4.948119 5.522750 14 C 2.504597 3.217864 2.638377 1.316102 2.072855 15 H 3.485878 4.120111 3.709191 2.091816 2.416446 16 H 2.762119 3.537465 2.449451 2.092295 3.042279 11 12 13 14 15 11 C 0.000000 12 H 1.073386 0.000000 13 H 1.074582 1.824857 0.000000 14 C 5.642698 6.619370 5.552823 0.000000 15 H 6.619397 7.620820 6.483879 1.073386 0.000000 16 H 5.552692 6.483733 5.375365 1.074583 1.824857 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 1.929618 -0.346677 -0.088562 2 1 0 2.156617 -1.234338 -0.654707 3 6 0 0.558194 -0.308667 0.539400 4 1 0 0.426006 -1.176823 1.179829 5 1 0 0.451757 0.575277 1.157100 6 6 0 -0.558188 -0.308935 -0.539275 7 1 0 -0.425994 -1.177448 -1.179231 8 1 0 -0.451750 0.574681 -1.157452 9 6 0 -1.929648 -0.346639 0.088664 10 1 0 -2.156880 -1.234358 0.654638 11 6 0 2.821366 0.617415 -0.002165 12 1 0 3.780117 0.546887 -0.479635 13 1 0 2.630303 1.517597 0.552718 14 6 0 -2.821331 0.617473 0.001983 15 1 0 -3.780116 0.547106 0.479411 16 1 0 -2.630120 1.517595 -0.552948 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153208 1.4220075 1.3774916 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 213.2966180641 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=4907940. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.334776891 A.U. after 13 cycles Convg = 0.4839D-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 -- -10.11986 -10.11975 -10.11900 -10.11817 -10.10650 Alpha occ. eigenvalues -- -10.10650 -0.81461 -0.77675 -0.71717 -0.63425 Alpha occ. eigenvalues -- -0.55733 -0.55292 -0.48406 -0.46393 -0.43696 Alpha occ. eigenvalues -- -0.43375 -0.39434 -0.37200 -0.36094 -0.34077 Alpha occ. eigenvalues -- -0.32779 -0.26601 -0.24951 Alpha virt. eigenvalues -- 0.02589 0.03705 0.13043 0.14776 0.15227 Alpha virt. eigenvalues -- 0.15501 0.18074 0.20106 0.20258 0.20728 Alpha virt. eigenvalues -- 0.21964 0.22889 0.26221 0.33421 0.34054 Alpha virt. eigenvalues -- 0.42265 0.42435 0.64200 0.67615 0.70434 Alpha virt. eigenvalues -- 0.70766 0.72695 0.74209 0.75513 0.75596 Alpha virt. eigenvalues -- 0.82836 0.82911 0.85204 0.85503 0.86527 Alpha virt. eigenvalues -- 0.90289 0.91317 0.98792 1.02317 1.04507 Alpha virt. eigenvalues -- 1.07370 1.09373 1.09482 1.11491 1.11511 Alpha virt. eigenvalues -- 1.15615 1.19940 1.36312 1.38041 1.46883 Alpha virt. eigenvalues -- 1.47131 1.53183 1.73290 1.88205 1.96429 Alpha virt. eigenvalues -- 2.25570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136732 0.384718 0.301840 -0.042880 -0.043175 -0.069044 2 H 0.384718 0.527417 -0.049583 -0.001245 0.003292 -0.000507 3 C 0.301840 -0.049583 5.422130 0.365057 0.370942 0.250080 4 H -0.042880 -0.001245 0.365057 0.548195 -0.028239 -0.048113 5 H -0.043175 0.003292 0.370942 -0.028239 0.528896 -0.041855 6 C -0.069044 -0.000507 0.250080 -0.048113 -0.041855 5.422129 7 H -0.000623 0.003136 -0.048118 -0.002301 0.003977 0.365056 8 H 0.000507 0.000002 -0.041854 0.003977 -0.002715 0.370944 9 C 0.004311 -0.000045 -0.069041 -0.000621 0.000506 0.301843 10 H -0.000045 0.000001 -0.000505 0.003132 0.000002 -0.049583 11 C 0.573927 -0.047203 -0.075306 0.001637 -0.002046 0.000670 12 H -0.045492 -0.005144 0.003906 -0.000102 0.000033 -0.000084 13 H -0.051566 0.003861 -0.006535 0.000092 0.004834 0.000102 14 C -0.000034 0.000000 0.000669 0.000089 0.001259 -0.075303 15 H 0.000001 0.000000 -0.000084 0.000001 -0.000021 0.003906 16 H -0.000004 0.000000 0.000102 0.000012 0.000071 -0.006534 7 8 9 10 11 12 1 C -0.000623 0.000507 0.004311 -0.000045 0.573927 -0.045492 2 H 0.003136 0.000002 -0.000045 0.000001 -0.047203 -0.005144 3 C -0.048118 -0.041854 -0.069041 -0.000505 -0.075306 0.003906 4 H -0.002301 0.003977 -0.000621 0.003132 0.001637 -0.000102 5 H 0.003977 -0.002715 0.000506 0.000002 -0.002046 0.000033 6 C 0.365056 0.370944 0.301843 -0.049583 0.000670 -0.000084 7 H 0.548204 -0.028239 -0.042875 -0.001247 0.000089 0.000001 8 H -0.028239 0.528894 -0.043175 0.003291 0.001259 -0.000021 9 C -0.042875 -0.043175 5.136714 0.384718 -0.000034 0.000001 10 H -0.001247 0.003291 0.384718 0.527418 0.000000 0.000000 11 C 0.000089 0.001259 -0.000034 0.000000 5.158691 0.380695 12 H 0.000001 -0.000021 0.000001 0.000000 0.380695 0.514095 13 H 0.000012 0.000071 -0.000004 0.000000 0.384601 -0.031109 14 C 0.001639 -0.002046 0.573930 -0.047202 0.000000 0.000000 15 H -0.000102 0.000033 -0.045492 -0.005145 0.000000 0.000000 16 H 0.000092 0.004833 -0.051567 0.003861 0.000000 0.000000 13 14 15 16 1 C -0.051566 -0.000034 0.000001 -0.000004 2 H 0.003861 0.000000 0.000000 0.000000 3 C -0.006535 0.000669 -0.000084 0.000102 4 H 0.000092 0.000089 0.000001 0.000012 5 H 0.004834 0.001259 -0.000021 0.000071 6 C 0.000102 -0.075303 0.003906 -0.006534 7 H 0.000012 0.001639 -0.000102 0.000092 8 H 0.000071 -0.002046 0.000033 0.004833 9 C -0.000004 0.573930 -0.045492 -0.051567 10 H 0.000000 -0.047202 -0.005145 0.003861 11 C 0.384601 0.000000 0.000000 0.000000 12 H -0.031109 0.000000 0.000000 0.000000 13 H 0.515853 0.000000 0.000000 0.000000 14 C 0.000000 5.158685 0.380696 0.384602 15 H 0.000000 0.380696 0.514093 -0.031109 16 H 0.000000 0.384602 -0.031109 0.515852 Mulliken atomic charges: 1 1 C -0.149173 2 H 0.181300 3 C -0.423699 4 H 0.201310 5 H 0.204239 6 C -0.423707 7 H 0.201301 8 H 0.204239 9 C -0.149169 10 H 0.181303 11 C -0.376980 12 H 0.183221 13 H 0.179787 14 C -0.376984 15 H 0.183223 16 H 0.179789 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032127 3 C -0.018150 6 C -0.018168 9 C 0.032134 11 C -0.013972 14 C -0.013972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 893.2357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2196 Z= -0.0001 Tot= 0.2196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4180 YY= -36.5652 ZZ= -39.7264 XY= 0.0002 XZ= -1.7111 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1815 YY= 1.6713 ZZ= -1.4899 XY= 0.0002 XZ= -1.7111 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.1413 ZZZ= 0.0000 XYY= -0.0007 XXY= 4.0654 XXZ= -0.0006 XZZ= 0.0004 YZZ= -0.7040 YYZ= -0.0002 XYZ= 4.5093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.0789 YYYY= -120.0150 ZZZZ= -92.6688 XXXY= 0.0001 XXXZ= -38.1582 YYYX= 0.0022 YYYZ= 0.0011 ZZZX= -0.9585 ZZZY= -0.0016 XXYY= -183.0314 XXZZ= -194.2152 YYZZ= -33.3854 XXYZ= 0.0005 YYXZ= 1.9773 ZZXY= -0.0011 N-N= 2.132966180641D+02 E-N=-9.659192369668D+02 KE= 2.314662581686D+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 -0.012605772 -0.006629236 0.003241532 2 1 0.001291102 -0.007600611 -0.004745656 3 6 0.003340988 -0.000502225 -0.006322822 4 1 -0.001416153 -0.006750322 0.004742541 5 1 -0.000563301 0.006804536 0.004455199 6 6 -0.003347238 -0.000500587 0.006324260 7 1 0.001413392 -0.006746429 -0.004738175 8 1 0.000565682 0.006800855 -0.004454810 9 6 0.012609694 -0.006666213 -0.003267968 10 1 -0.001288273 -0.007587056 0.004760222 11 6 0.007433872 0.007654415 0.000300204 12 1 0.007926620 -0.000252514 -0.003801177 13 1 -0.001601029 0.007278963 0.004552706 14 6 -0.007432885 0.007671941 -0.000288315 15 1 -0.007929087 -0.000253586 0.003795181 16 1 0.001602386 0.007278069 -0.004552921 ------------------------------------------------------------------- Cartesian Forces: Max 0.012609694 RMS 0.005594700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020158160 RMS 0.004837430 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03199 0.03199 0.04202 Eigenvalues --- 0.04203 0.05446 0.05446 0.09099 0.09099 Eigenvalues --- 0.12679 0.12679 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27451 0.31466 0.31468 Eigenvalues --- 0.35174 0.35175 0.35560 0.35560 0.36355 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62910 0.62913 RFO step: Lambda=-3.46186468D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01818478 RMS(Int)= 0.00003084 Iteration 2 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03529 0.00903 0.00000 0.02460 0.02460 2.05989 R2 2.85129 0.00239 0.00000 0.00751 0.00751 2.85880 R3 2.48709 0.02015 0.00000 0.03185 0.03185 2.51894 R4 2.05391 0.00836 0.00000 0.02353 0.02353 2.07745 R5 2.04775 0.00815 0.00000 0.02269 0.02269 2.07044 R6 2.93355 0.00444 0.00000 0.01596 0.01596 2.94951 R7 2.05393 0.00835 0.00000 0.02352 0.02352 2.07745 R8 2.04776 0.00814 0.00000 0.02268 0.02268 2.07044 R9 2.85132 0.00238 0.00000 0.00749 0.00749 2.85880 R10 2.03530 0.00902 0.00000 0.02459 0.02459 2.05989 R11 2.48707 0.02016 0.00000 0.03187 0.03187 2.51894 R12 2.02840 0.00879 0.00000 0.02365 0.02365 2.05205 R13 2.03067 0.00874 0.00000 0.02361 0.02361 2.05427 R14 2.02841 0.00879 0.00000 0.02365 0.02365 2.05205 R15 2.03067 0.00874 0.00000 0.02361 0.02361 2.05428 A1 2.01651 -0.00075 0.00000 -0.00443 -0.00443 2.01208 A2 2.08913 0.00049 0.00000 0.00319 0.00318 2.09231 A3 2.17740 0.00026 0.00000 0.00116 0.00115 2.17855 A4 1.91310 0.00009 0.00000 0.00210 0.00211 1.91521 A5 1.92524 -0.00049 0.00000 -0.00306 -0.00306 1.92218 A6 1.94385 0.00084 0.00000 0.00367 0.00367 1.94752 A7 1.87941 0.00024 0.00000 0.00134 0.00134 1.88075 A8 1.89846 -0.00062 0.00000 -0.00382 -0.00383 1.89463 A9 1.90244 -0.00008 0.00000 -0.00034 -0.00034 1.90210 A10 1.89843 -0.00061 0.00000 -0.00379 -0.00379 1.89464 A11 1.90246 -0.00008 0.00000 -0.00036 -0.00036 1.90210 A12 1.94388 0.00083 0.00000 0.00364 0.00364 1.94752 A13 1.87943 0.00024 0.00000 0.00134 0.00134 1.88077 A14 1.91306 0.00009 0.00000 0.00212 0.00212 1.91518 A15 1.92524 -0.00048 0.00000 -0.00305 -0.00305 1.92219 A16 2.01646 -0.00075 0.00000 -0.00439 -0.00439 2.01207 A17 2.17744 0.00026 0.00000 0.00112 0.00112 2.17855 A18 2.08915 0.00049 0.00000 0.00317 0.00317 2.09232 A19 2.12688 0.00052 0.00000 0.00320 0.00320 2.13009 A20 2.12594 -0.00033 0.00000 -0.00203 -0.00203 2.12391 A21 2.03035 -0.00019 0.00000 -0.00117 -0.00117 2.02918 A22 2.12688 0.00052 0.00000 0.00321 0.00321 2.13009 A23 2.12595 -0.00033 0.00000 -0.00203 -0.00203 2.12392 A24 2.03035 -0.00019 0.00000 -0.00118 -0.00118 2.02918 D1 0.98818 -0.00001 0.00000 0.00324 0.00324 0.99142 D2 3.05473 0.00004 0.00000 0.00433 0.00432 3.05905 D3 -1.11355 0.00017 0.00000 0.00427 0.00427 -1.10929 D4 -2.17158 -0.00012 0.00000 -0.00224 -0.00224 -2.17381 D5 -0.10503 -0.00006 0.00000 -0.00116 -0.00115 -0.10619 D6 2.00987 0.00006 0.00000 -0.00121 -0.00121 2.00866 D7 -0.00385 -0.00005 0.00000 -0.00254 -0.00255 -0.00639 D8 3.14063 -0.00003 0.00000 -0.00201 -0.00202 3.13861 D9 -3.12657 0.00008 0.00000 0.00323 0.00324 -3.12333 D10 0.01790 0.00009 0.00000 0.00376 0.00377 0.02167 D11 0.97741 -0.00001 0.00000 -0.00257 -0.00257 0.97485 D12 -1.06728 0.00009 0.00000 -0.00184 -0.00185 -1.06913 D13 3.08770 0.00022 0.00000 -0.00014 -0.00014 3.08756 D14 -1.13292 -0.00023 0.00000 -0.00498 -0.00498 -1.13789 D15 3.10557 -0.00013 0.00000 -0.00426 -0.00425 3.10132 D16 0.97737 -0.00001 0.00000 -0.00255 -0.00255 0.97482 D17 3.10558 -0.00013 0.00000 -0.00425 -0.00425 3.10133 D18 1.06089 -0.00003 0.00000 -0.00353 -0.00353 1.05736 D19 -1.06732 0.00009 0.00000 -0.00182 -0.00182 -1.06914 D20 -1.11430 0.00017 0.00000 0.00465 0.00464 -1.10965 D21 2.00965 0.00005 0.00000 -0.00137 -0.00137 2.00828 D22 0.98740 -0.00001 0.00000 0.00366 0.00365 0.99105 D23 -2.17184 -0.00013 0.00000 -0.00237 -0.00236 -2.17420 D24 3.05393 0.00005 0.00000 0.00475 0.00475 3.05868 D25 -0.10530 -0.00007 0.00000 -0.00127 -0.00127 -0.10657 D26 -3.12664 0.00008 0.00000 0.00336 0.00336 -3.12328 D27 0.01763 0.00010 0.00000 0.00404 0.00404 0.02168 D28 -0.00337 -0.00006 0.00000 -0.00297 -0.00298 -0.00635 D29 3.14090 -0.00004 0.00000 -0.00229 -0.00230 3.13860 Item Value Threshold Converged? Maximum Force 0.020158 0.000450 NO RMS Force 0.004837 0.000300 NO Maximum Displacement 0.059636 0.001800 NO RMS Displacement 0.018186 0.001200 NO Predicted change in Energy=-1.745544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.938315 -0.351517 -0.087533 2 1 0 2.162735 -1.249897 -0.662645 3 6 0 0.562669 -0.313392 0.540752 4 1 0 0.425851 -1.191249 1.188202 5 1 0 0.457519 0.581359 1.164264 6 6 0 -0.562717 -0.313675 -0.540748 7 1 0 -0.425884 -1.191852 -1.187759 8 1 0 -0.457594 0.580774 -1.164698 9 6 0 -1.938368 -0.351551 0.087550 10 1 0 -2.162875 -1.249821 0.662798 11 6 0 2.841846 0.624691 -0.001218 12 1 0 3.811675 0.556557 -0.484918 13 1 0 2.648006 1.534099 0.561930 14 6 0 -2.841784 0.624749 0.001105 15 1 0 -3.811598 0.556816 0.484863 16 1 0 -2.647848 1.534055 -0.562175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090047 0.000000 3 C 1.512812 2.210298 0.000000 4 H 2.149464 2.538865 1.099338 0.000000 5 H 2.151746 3.098202 1.095628 1.773052 0.000000 6 C 2.542047 2.884348 1.560813 2.176390 2.179228 7 H 2.739726 2.641981 2.176392 2.524013 3.075173 8 H 2.787442 3.235666 2.179226 3.075171 2.502298 9 C 3.880635 4.264840 2.542052 2.739719 2.787455 10 H 4.264939 4.524124 2.884507 2.642155 3.235916 11 C 1.332967 2.100656 2.523565 3.247982 2.654287 12 H 2.119432 2.452319 3.516370 4.161485 3.737751 13 H 2.116840 3.079887 2.786091 3.571793 2.463484 14 C 4.879580 5.385171 3.572341 3.922306 3.498603 15 H 5.849292 6.346152 4.460336 4.637499 4.322910 16 H 4.981321 5.558974 3.864832 4.465280 3.678522 6 7 8 9 10 6 C 0.000000 7 H 1.099337 0.000000 8 H 1.095628 1.773059 0.000000 9 C 1.512814 2.149448 2.151754 0.000000 10 H 2.210294 2.538712 3.098193 1.090047 0.000000 11 C 3.572488 3.922469 3.498845 4.879689 5.385345 12 H 4.460463 4.637653 4.323117 5.849391 6.346298 13 H 3.865089 4.465537 3.678970 4.981519 5.559223 14 C 2.523566 3.248077 2.654316 1.332964 2.100659 15 H 3.516371 4.161558 3.737777 2.119430 2.452323 16 H 2.786096 3.571981 2.463533 2.116841 3.079891 11 12 13 14 15 11 C 0.000000 12 H 1.085899 0.000000 13 H 1.087075 1.845428 0.000000 14 C 5.683630 6.671535 5.592784 0.000000 15 H 6.671522 7.684711 6.533568 1.085899 0.000000 16 H 5.592705 6.533522 5.413841 1.087076 1.845427 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 1.938288 -0.351025 -0.088175 2 1 0 2.162501 -1.249452 -0.663294 3 6 0 0.562864 -0.312844 0.540594 4 1 0 0.426272 -1.190649 1.188161 5 1 0 0.457938 0.581957 1.164071 6 6 0 -0.562904 -0.313208 -0.540510 7 1 0 -0.426303 -1.191438 -1.187498 8 1 0 -0.457997 0.581190 -1.164568 9 6 0 -1.938333 -0.351029 0.088278 10 1 0 -2.162640 -1.249253 0.663676 11 6 0 2.841853 0.625186 -0.002257 12 1 0 3.811511 0.557010 -0.486294 13 1 0 2.648216 1.534640 0.560887 14 6 0 -2.841775 0.625268 0.002074 15 1 0 -3.811419 0.557378 0.486180 16 1 0 -2.648035 1.534528 -0.561347 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1732206 1.4038225 1.3586101 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 211.6178915478 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=4907949. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.336391173 A.U. after 10 cycles Convg = 0.8273D-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 -0.000179182 0.000720673 0.000313400 2 1 0.000366769 0.000293739 -0.000061818 3 6 0.001096207 0.000481666 -0.000347001 4 1 -0.000114029 -0.000040396 0.000041432 5 1 -0.000171122 -0.000033912 0.000030585 6 6 -0.001099343 0.000481107 0.000345443 7 1 0.000116363 -0.000039073 -0.000042085 8 1 0.000170435 -0.000033662 -0.000030453 9 6 0.000183075 0.000719111 -0.000313008 10 1 -0.000367197 0.000295055 0.000063300 11 6 -0.000519551 -0.000782787 -0.000232956 12 1 -0.000391963 -0.000284475 0.000088547 13 1 -0.000356537 -0.000355490 -0.000012795 14 6 0.000518435 -0.000780142 0.000235183 15 1 0.000391336 -0.000285169 -0.000089726 16 1 0.000356305 -0.000356247 0.000011953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099343 RMS 0.000403634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001910817 RMS 0.000428230 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= -1.61D-03 DEPred=-1.75D-03 R= 9.25D-01 SS= 1.41D+00 RLast= 9.19D-02 DXNew= 5.0454D-01 2.7574D-01 Trust test= 9.25D-01 RLast= 9.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00649 0.00649 0.01721 0.01722 Eigenvalues --- 0.03198 0.03198 0.03199 0.03199 0.04186 Eigenvalues --- 0.04187 0.05449 0.05449 0.09117 0.09123 Eigenvalues --- 0.12699 0.12701 0.15971 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16063 0.21965 0.21969 Eigenvalues --- 0.22001 0.22020 0.27497 0.31467 0.31506 Eigenvalues --- 0.34964 0.35175 0.35488 0.35560 0.36341 Eigenvalues --- 0.36355 0.36657 0.36681 0.36805 0.37105 Eigenvalues --- 0.62911 0.66384 RFO step: Lambda=-2.39132847D-05 EMin= 2.29999547D-03 Quartic linear search produced a step of -0.05263. Iteration 1 RMS(Cart)= 0.00382212 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05989 -0.00014 -0.00129 0.00106 -0.00023 2.05966 R2 2.85880 -0.00102 -0.00040 -0.00264 -0.00303 2.85577 R3 2.51894 -0.00191 -0.00168 -0.00102 -0.00269 2.51625 R4 2.07745 0.00007 -0.00124 0.00155 0.00031 2.07775 R5 2.07044 0.00001 -0.00119 0.00132 0.00013 2.07057 R6 2.94951 -0.00031 -0.00084 -0.00014 -0.00098 2.94853 R7 2.07745 0.00007 -0.00124 0.00154 0.00031 2.07775 R8 2.07044 0.00001 -0.00119 0.00132 0.00013 2.07057 R9 2.85880 -0.00102 -0.00039 -0.00264 -0.00304 2.85577 R10 2.05989 -0.00014 -0.00129 0.00106 -0.00023 2.05966 R11 2.51894 -0.00191 -0.00168 -0.00101 -0.00269 2.51625 R12 2.05205 -0.00037 -0.00124 0.00040 -0.00084 2.05121 R13 2.05427 -0.00024 -0.00124 0.00074 -0.00050 2.05378 R14 2.05205 -0.00037 -0.00124 0.00040 -0.00084 2.05121 R15 2.05428 -0.00024 -0.00124 0.00074 -0.00050 2.05378 A1 2.01208 0.00068 0.00023 0.00342 0.00365 2.01573 A2 2.09231 -0.00026 -0.00017 -0.00168 -0.00185 2.09046 A3 2.17855 -0.00042 -0.00006 -0.00173 -0.00179 2.17676 A4 1.91521 0.00010 -0.00011 0.00050 0.00039 1.91559 A5 1.92218 0.00020 0.00016 0.00187 0.00203 1.92421 A6 1.94752 -0.00021 -0.00019 -0.00066 -0.00085 1.94666 A7 1.88075 -0.00004 -0.00007 -0.00024 -0.00031 1.88044 A8 1.89463 -0.00003 0.00020 -0.00127 -0.00107 1.89356 A9 1.90210 -0.00002 0.00002 -0.00023 -0.00021 1.90189 A10 1.89464 -0.00003 0.00020 -0.00128 -0.00108 1.89356 A11 1.90210 -0.00002 0.00002 -0.00022 -0.00020 1.90190 A12 1.94752 -0.00021 -0.00019 -0.00068 -0.00087 1.94665 A13 1.88077 -0.00005 -0.00007 -0.00025 -0.00032 1.88045 A14 1.91518 0.00011 -0.00011 0.00053 0.00041 1.91560 A15 1.92219 0.00020 0.00016 0.00186 0.00202 1.92421 A16 2.01207 0.00068 0.00023 0.00343 0.00366 2.01573 A17 2.17855 -0.00042 -0.00006 -0.00173 -0.00179 2.17676 A18 2.09232 -0.00026 -0.00017 -0.00169 -0.00186 2.09046 A19 2.13009 -0.00013 -0.00017 -0.00059 -0.00076 2.12933 A20 2.12391 -0.00039 0.00011 -0.00243 -0.00232 2.12159 A21 2.02918 0.00052 0.00006 0.00302 0.00308 2.03226 A22 2.13009 -0.00013 -0.00017 -0.00059 -0.00076 2.12933 A23 2.12392 -0.00039 0.00011 -0.00243 -0.00233 2.12159 A24 2.02918 0.00052 0.00006 0.00302 0.00308 2.03226 D1 0.99142 -0.00006 -0.00017 0.00143 0.00126 0.99269 D2 3.05905 0.00007 -0.00023 0.00257 0.00235 3.06140 D3 -1.10929 0.00004 -0.00022 0.00312 0.00290 -1.10639 D4 -2.17381 -0.00006 0.00012 0.00166 0.00178 -2.17204 D5 -0.10619 0.00007 0.00006 0.00280 0.00286 -0.10333 D6 2.00866 0.00004 0.00006 0.00335 0.00341 2.01207 D7 -0.00639 -0.00004 0.00013 -0.00115 -0.00101 -0.00741 D8 3.13861 0.00001 0.00011 0.00041 0.00052 3.13913 D9 -3.12333 -0.00005 -0.00017 -0.00144 -0.00161 -3.12495 D10 0.02167 0.00000 -0.00020 0.00011 -0.00008 0.02158 D11 0.97485 -0.00007 0.00014 -0.00433 -0.00420 0.97065 D12 -1.06913 0.00001 0.00010 -0.00320 -0.00311 -1.07223 D13 3.08756 -0.00009 0.00001 -0.00495 -0.00494 3.08262 D14 -1.13789 -0.00005 0.00026 -0.00370 -0.00343 -1.14133 D15 3.10132 0.00003 0.00022 -0.00257 -0.00234 3.09898 D16 0.97482 -0.00007 0.00013 -0.00431 -0.00418 0.97064 D17 3.10133 0.00003 0.00022 -0.00257 -0.00235 3.09899 D18 1.05736 0.00011 0.00019 -0.00144 -0.00126 1.05610 D19 -1.06914 0.00001 0.00010 -0.00319 -0.00309 -1.07223 D20 -1.10965 0.00004 -0.00024 0.00322 0.00298 -1.10667 D21 2.00828 0.00004 0.00007 0.00343 0.00350 2.01179 D22 0.99105 -0.00006 -0.00019 0.00154 0.00134 0.99239 D23 -2.17420 -0.00006 0.00012 0.00174 0.00187 -2.17233 D24 3.05868 0.00007 -0.00025 0.00269 0.00244 3.06112 D25 -0.10657 0.00007 0.00007 0.00289 0.00296 -0.10361 D26 -3.12328 -0.00005 -0.00018 -0.00148 -0.00165 -3.12493 D27 0.02168 0.00000 -0.00021 0.00015 -0.00007 0.02161 D28 -0.00635 -0.00004 0.00016 -0.00120 -0.00104 -0.00739 D29 3.13860 0.00002 0.00012 0.00043 0.00055 3.13915 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.009104 0.001800 NO RMS Displacement 0.003824 0.001200 NO Predicted change in Energy=-1.679585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936031 -0.351606 -0.088893 2 1 0 2.160730 -1.248593 -0.665834 3 6 0 0.562691 -0.310038 0.540357 4 1 0 0.424114 -1.187393 1.188391 5 1 0 0.457984 0.585145 1.163442 6 6 0 -0.562735 -0.310290 -0.540350 7 1 0 -0.424137 -1.187931 -1.187989 8 1 0 -0.458055 0.584621 -1.163830 9 6 0 -1.936068 -0.351613 0.088934 10 1 0 -2.160839 -1.248472 0.666046 11 6 0 2.840255 0.621876 -0.001071 12 1 0 3.809738 0.551749 -0.484177 13 1 0 2.645884 1.529412 0.564400 14 6 0 -2.840201 0.621938 0.000951 15 1 0 -3.809677 0.551998 0.484100 16 1 0 -2.645766 1.529343 -0.564709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089925 0.000000 3 C 1.511206 2.211224 0.000000 4 H 2.148461 2.541206 1.099500 0.000000 5 H 2.151852 3.099708 1.095697 1.773037 0.000000 6 C 2.539557 2.883301 1.560293 2.175253 2.178665 7 H 2.734564 2.637777 2.175249 2.523234 3.074275 8 H 2.786335 3.235230 2.178668 3.074280 2.501065 9 C 3.876180 4.261221 2.539549 2.734555 2.786319 10 H 4.261296 4.522152 2.883413 2.637907 3.235396 11 C 1.331541 2.098170 2.519703 3.244381 2.651915 12 H 2.117328 2.448154 3.512216 4.157469 3.734972 13 H 2.113980 3.076713 2.779181 3.564639 2.457111 14 C 4.875270 5.380781 3.569204 3.916561 3.497252 15 H 5.844483 6.341155 4.456891 4.631036 4.321520 16 H 4.975664 5.552437 3.859882 4.458495 3.675770 6 7 8 9 10 6 C 0.000000 7 H 1.099499 0.000000 8 H 1.095697 1.773041 0.000000 9 C 1.511208 2.148463 2.151854 0.000000 10 H 2.211224 2.541111 3.099701 1.089925 0.000000 11 C 3.569327 3.916686 3.497463 4.875350 5.380909 12 H 4.456994 4.631148 4.321698 5.844554 6.341261 13 H 3.860079 4.458682 3.676119 4.975802 5.552617 14 C 2.519704 3.244468 2.651929 1.331541 2.098171 15 H 3.512217 4.157537 3.734984 2.117329 2.448156 16 H 2.779183 3.564784 2.457137 2.113981 3.076714 11 12 13 14 15 11 C 0.000000 12 H 1.085453 0.000000 13 H 1.086812 1.846591 0.000000 14 C 5.680456 6.667981 5.589106 0.000000 15 H 6.667973 7.680693 6.529628 1.085453 0.000000 16 H 5.589061 6.529602 5.410771 1.086812 1.846590 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 1.936014 -0.351206 -0.089313 2 1 0 2.160581 -1.248213 -0.666276 3 6 0 0.562820 -0.309618 0.540251 4 1 0 0.424391 -1.186950 1.188346 5 1 0 0.458256 0.585587 1.163330 6 6 0 -0.562855 -0.309906 -0.540197 7 1 0 -0.424406 -1.187568 -1.187839 8 1 0 -0.458319 0.584985 -1.163732 9 6 0 -1.936043 -0.351207 0.089404 10 1 0 -2.160681 -1.248047 0.666597 11 6 0 2.840259 0.622279 -0.001732 12 1 0 3.809631 0.552135 -0.485058 13 1 0 2.646017 1.529834 0.563754 14 6 0 -2.840197 0.622341 0.001596 15 1 0 -3.809561 0.552417 0.484970 16 1 0 -2.645891 1.529727 -0.564140 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2272510 1.4057570 1.3611369 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 211.7924892736 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=4907949. SCF Done: E(RB3LYP) = -233.336408895 A.U. after 8 cycles Convg = 0.8265D-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 -0.000334682 -0.000071159 0.000184189 2 1 0.000023773 0.000073896 -0.000008966 3 6 0.000497024 -0.000031151 -0.000172350 4 1 -0.000076953 0.000018572 0.000048785 5 1 0.000009605 -0.000048263 -0.000016594 6 6 -0.000497513 -0.000031264 0.000172893 7 1 0.000076669 0.000018966 -0.000049328 8 1 -0.000009344 -0.000048041 0.000016962 9 6 0.000335189 -0.000072534 -0.000185444 10 1 -0.000023488 0.000074715 0.000010393 11 6 0.000309133 0.000154968 -0.000032121 12 1 -0.000097598 -0.000027817 0.000007871 13 1 -0.000067841 -0.000068993 -0.000019414 14 6 -0.000309760 0.000154957 0.000031282 15 1 0.000097755 -0.000027883 -0.000007755 16 1 0.000068031 -0.000068970 0.000019597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497513 RMS 0.000156522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000217145 RMS 0.000069984 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= -1.77D-05 DEPred=-1.68D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 1.76D-02 DXNew= 5.0454D-01 5.2862D-02 Trust test= 1.06D+00 RLast= 1.76D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00640 0.00649 0.01718 0.01720 Eigenvalues --- 0.03198 0.03199 0.03199 0.03213 0.04191 Eigenvalues --- 0.04247 0.05403 0.05453 0.08995 0.09112 Eigenvalues --- 0.12651 0.12694 0.14677 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16034 0.21835 0.21963 Eigenvalues --- 0.22001 0.22973 0.27795 0.29902 0.31467 Eigenvalues --- 0.34962 0.35175 0.35491 0.35560 0.36241 Eigenvalues --- 0.36355 0.36581 0.36657 0.36729 0.36805 Eigenvalues --- 0.62911 0.70370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.26030808D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05220 -0.05220 Iteration 1 RMS(Cart)= 0.00159649 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05966 -0.00005 -0.00001 -0.00013 -0.00014 2.05952 R2 2.85577 -0.00022 -0.00016 -0.00073 -0.00089 2.85487 R3 2.51625 0.00014 -0.00014 0.00025 0.00011 2.51636 R4 2.07775 0.00002 0.00002 0.00010 0.00011 2.07787 R5 2.07057 -0.00005 0.00001 -0.00012 -0.00012 2.07045 R6 2.94853 0.00020 -0.00005 0.00077 0.00072 2.94924 R7 2.07775 0.00002 0.00002 0.00010 0.00011 2.07786 R8 2.07057 -0.00005 0.00001 -0.00012 -0.00012 2.07045 R9 2.85577 -0.00022 -0.00016 -0.00074 -0.00089 2.85487 R10 2.05966 -0.00005 -0.00001 -0.00013 -0.00014 2.05952 R11 2.51625 0.00014 -0.00014 0.00025 0.00011 2.51636 R12 2.05121 -0.00009 -0.00004 -0.00024 -0.00029 2.05092 R13 2.05378 -0.00005 -0.00003 -0.00013 -0.00016 2.05362 R14 2.05121 -0.00009 -0.00004 -0.00024 -0.00029 2.05092 R15 2.05378 -0.00005 -0.00003 -0.00013 -0.00016 2.05362 A1 2.01573 0.00003 0.00019 0.00026 0.00045 2.01619 A2 2.09046 -0.00007 -0.00010 -0.00045 -0.00054 2.08992 A3 2.17676 0.00004 -0.00009 0.00017 0.00008 2.17684 A4 1.91559 0.00003 0.00002 0.00075 0.00077 1.91637 A5 1.92421 -0.00006 0.00011 -0.00041 -0.00031 1.92390 A6 1.94666 0.00014 -0.00004 0.00081 0.00077 1.94743 A7 1.88044 0.00000 -0.00002 -0.00055 -0.00056 1.87988 A8 1.89356 -0.00008 -0.00006 -0.00042 -0.00048 1.89308 A9 1.90189 -0.00002 -0.00001 -0.00024 -0.00025 1.90164 A10 1.89356 -0.00008 -0.00006 -0.00042 -0.00048 1.89308 A11 1.90190 -0.00002 -0.00001 -0.00024 -0.00025 1.90164 A12 1.94665 0.00014 -0.00005 0.00081 0.00077 1.94742 A13 1.88045 0.00000 -0.00002 -0.00055 -0.00056 1.87989 A14 1.91560 0.00003 0.00002 0.00075 0.00078 1.91637 A15 1.92421 -0.00006 0.00011 -0.00041 -0.00031 1.92390 A16 2.01573 0.00003 0.00019 0.00026 0.00046 2.01619 A17 2.17676 0.00004 -0.00009 0.00017 0.00008 2.17684 A18 2.09046 -0.00007 -0.00010 -0.00045 -0.00055 2.08992 A19 2.12933 0.00000 -0.00004 -0.00002 -0.00006 2.12927 A20 2.12159 -0.00008 -0.00012 -0.00056 -0.00068 2.12091 A21 2.03226 0.00009 0.00016 0.00058 0.00074 2.03301 A22 2.12933 0.00000 -0.00004 -0.00002 -0.00006 2.12927 A23 2.12159 -0.00008 -0.00012 -0.00056 -0.00068 2.12091 A24 2.03226 0.00009 0.00016 0.00058 0.00075 2.03300 D1 0.99269 0.00002 0.00007 0.00199 0.00205 0.99474 D2 3.06140 0.00000 0.00012 0.00153 0.00165 3.06305 D3 -1.10639 0.00002 0.00015 0.00149 0.00164 -1.10475 D4 -2.17204 0.00001 0.00009 0.00128 0.00137 -2.17066 D5 -0.10333 -0.00001 0.00015 0.00082 0.00097 -0.10235 D6 2.01207 0.00001 0.00018 0.00078 0.00096 2.01303 D7 -0.00741 0.00001 -0.00005 0.00000 -0.00005 -0.00746 D8 3.13913 -0.00001 0.00003 -0.00062 -0.00059 3.13854 D9 -3.12495 0.00002 -0.00008 0.00073 0.00065 -3.12430 D10 0.02158 0.00000 0.00000 0.00011 0.00011 0.02169 D11 0.97065 -0.00002 -0.00022 0.00079 0.00057 0.97122 D12 -1.07223 0.00005 -0.00016 0.00181 0.00165 -1.07059 D13 3.08262 0.00005 -0.00026 0.00197 0.00171 3.08432 D14 -1.14133 -0.00009 -0.00018 -0.00038 -0.00056 -1.14188 D15 3.09898 -0.00002 -0.00012 0.00064 0.00052 3.09949 D16 0.97064 -0.00002 -0.00022 0.00079 0.00058 0.97122 D17 3.09899 -0.00002 -0.00012 0.00064 0.00052 3.09950 D18 1.05610 0.00004 -0.00007 0.00166 0.00159 1.05769 D19 -1.07223 0.00005 -0.00016 0.00181 0.00165 -1.07058 D20 -1.10667 0.00002 0.00016 0.00158 0.00174 -1.10493 D21 2.01179 0.00001 0.00018 0.00085 0.00103 2.01282 D22 0.99239 0.00002 0.00007 0.00209 0.00216 0.99455 D23 -2.17233 0.00001 0.00010 0.00135 0.00145 -2.17088 D24 3.06112 0.00000 0.00013 0.00163 0.00176 3.06287 D25 -0.10361 -0.00001 0.00015 0.00089 0.00105 -0.10256 D26 -3.12493 0.00002 -0.00009 0.00075 0.00066 -3.12427 D27 0.02161 0.00000 0.00000 0.00012 0.00011 0.02172 D28 -0.00739 0.00001 -0.00005 -0.00001 -0.00006 -0.00745 D29 3.13915 -0.00001 0.00003 -0.00064 -0.00061 3.13853 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.004821 0.001800 NO RMS Displacement 0.001596 0.001200 NO Predicted change in Energy=-9.730350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936163 -0.351270 -0.089404 2 1 0 2.161134 -1.246815 -0.668332 3 6 0 0.563353 -0.310933 0.539947 4 1 0 0.424801 -1.188330 1.188028 5 1 0 0.458545 0.583849 1.163482 6 6 0 -0.563393 -0.311159 -0.539933 7 1 0 -0.424828 -1.188815 -1.187658 8 1 0 -0.458605 0.583376 -1.163826 9 6 0 -1.936195 -0.351264 0.089451 10 1 0 -2.161211 -1.246656 0.668597 11 6 0 2.840311 0.622249 -0.000340 12 1 0 3.809328 0.553165 -0.484190 13 1 0 2.645312 1.528561 0.566712 14 6 0 -2.840270 0.622306 0.000199 15 1 0 -3.809272 0.553411 0.484106 16 1 0 -2.645224 1.528472 -0.567071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089849 0.000000 3 C 1.510734 2.211045 0.000000 4 H 2.148654 2.542507 1.099560 0.000000 5 H 2.151169 3.099304 1.095635 1.772671 0.000000 6 C 2.540151 2.883572 1.560672 2.175272 2.178766 7 H 2.735310 2.638231 2.175270 2.523044 3.074174 8 H 2.786191 3.233906 2.178768 3.074177 2.501505 9 C 3.876486 4.261966 2.540140 2.735298 2.786172 10 H 4.262014 4.524384 2.883640 2.638308 3.234004 11 C 1.331598 2.097831 2.519380 3.244241 2.651182 12 H 2.117216 2.447525 3.511677 4.157420 3.734101 13 H 2.113563 3.076114 2.778310 3.563454 2.455721 14 C 4.875468 5.380947 3.570282 3.917911 3.498126 15 H 5.844432 6.341504 4.457584 4.632121 4.321659 16 H 4.975009 5.550996 3.860553 4.459422 3.677024 6 7 8 9 10 6 C 0.000000 7 H 1.099558 0.000000 8 H 1.095635 1.772674 0.000000 9 C 1.510734 2.148658 2.151169 0.000000 10 H 2.211046 2.542451 3.099300 1.089849 0.000000 11 C 3.570379 3.918011 3.498293 4.875530 5.381032 12 H 4.457673 4.632217 4.321813 5.844492 6.341578 13 H 3.860702 4.459564 3.677286 4.975110 5.551115 14 C 2.519378 3.244306 2.651188 1.331599 2.097831 15 H 3.511676 4.157476 3.734106 2.117217 2.447525 16 H 2.778309 3.563557 2.455734 2.113564 3.076114 11 12 13 14 15 11 C 0.000000 12 H 1.085301 0.000000 13 H 1.086727 1.846815 0.000000 14 C 5.680581 6.667576 5.588725 0.000000 15 H 6.667561 7.679887 6.528353 1.085301 0.000000 16 H 5.588696 6.528349 5.410660 1.086727 1.846815 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 1.936139 -0.350826 -0.090024 2 1 0 2.160923 -1.246365 -0.669034 3 6 0 0.563534 -0.310498 0.539774 4 1 0 0.425195 -1.187902 1.187891 5 1 0 0.458927 0.584278 1.163352 6 6 0 -0.563564 -0.310715 -0.539739 7 1 0 -0.425208 -1.188365 -1.187517 8 1 0 -0.458980 0.583826 -1.163657 9 6 0 -1.936160 -0.350829 0.090092 10 1 0 -2.160987 -1.246227 0.669302 11 6 0 2.840314 0.622694 -0.001245 12 1 0 3.809173 0.553617 -0.485411 13 1 0 2.645497 1.529001 0.565880 14 6 0 -2.840266 0.622739 0.001143 15 1 0 -3.809111 0.553838 0.485365 16 1 0 -2.645407 1.528912 -0.566181 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2242211 1.4056249 1.3609880 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 211.7943051649 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=4907949. SCF Done: E(RB3LYP) = -233.336410024 A.U. after 8 cycles Convg = 0.3242D-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 -0.000153531 -0.000073309 -0.000003954 2 1 0.000005837 -0.000006489 -0.000011710 3 6 0.000117220 -0.000025107 -0.000011195 4 1 -0.000013215 0.000004341 0.000005386 5 1 -0.000012592 0.000012521 0.000006812 6 6 -0.000117307 -0.000025218 0.000011348 7 1 0.000013108 0.000004355 -0.000005838 8 1 0.000012747 0.000012551 -0.000006637 9 6 0.000153824 -0.000072870 0.000004392 10 1 -0.000005700 -0.000006415 0.000012050 11 6 0.000098236 0.000092079 0.000001771 12 1 -0.000004836 -0.000010066 0.000000427 13 1 -0.000000495 0.000006004 0.000000150 14 6 -0.000098553 0.000091958 -0.000002188 15 1 0.000004735 -0.000010232 -0.000000644 16 1 0.000000522 0.000005898 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153824 RMS 0.000051074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000128582 RMS 0.000025228 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= -1.13D-06 DEPred=-9.73D-07 R= 1.16D+00 SS= 1.41D+00 RLast= 7.19D-03 DXNew= 5.0454D-01 2.1577D-02 Trust test= 1.16D+00 RLast= 7.19D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00234 0.00580 0.00649 0.01717 0.01771 Eigenvalues --- 0.03193 0.03198 0.03199 0.03242 0.04185 Eigenvalues --- 0.04286 0.05289 0.05453 0.08705 0.09118 Eigenvalues --- 0.12677 0.12699 0.14636 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16127 0.21963 0.21995 Eigenvalues --- 0.22001 0.23213 0.26605 0.29202 0.31467 Eigenvalues --- 0.35055 0.35175 0.35560 0.35765 0.36355 Eigenvalues --- 0.36468 0.36657 0.36698 0.36805 0.36926 Eigenvalues --- 0.62911 0.69712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.24535745D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15552 -0.15665 0.00113 Iteration 1 RMS(Cart)= 0.00092097 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05952 0.00001 -0.00002 0.00005 0.00002 2.05954 R2 2.85487 -0.00005 -0.00014 -0.00018 -0.00032 2.85456 R3 2.51636 0.00013 0.00002 0.00019 0.00021 2.51657 R4 2.07787 0.00000 0.00002 0.00001 0.00003 2.07789 R5 2.07045 0.00002 -0.00002 0.00007 0.00005 2.07050 R6 2.94924 0.00003 0.00011 0.00008 0.00019 2.94943 R7 2.07786 0.00000 0.00002 0.00001 0.00003 2.07789 R8 2.07045 0.00002 -0.00002 0.00007 0.00005 2.07050 R9 2.85487 -0.00005 -0.00014 -0.00018 -0.00032 2.85456 R10 2.05952 0.00001 -0.00002 0.00005 0.00002 2.05954 R11 2.51636 0.00013 0.00002 0.00019 0.00021 2.51657 R12 2.05092 -0.00001 -0.00004 -0.00001 -0.00005 2.05087 R13 2.05362 0.00001 -0.00002 0.00003 0.00001 2.05362 R14 2.05092 -0.00001 -0.00004 -0.00001 -0.00005 2.05087 R15 2.05362 0.00001 -0.00002 0.00003 0.00001 2.05362 A1 2.01619 0.00000 0.00007 0.00005 0.00011 2.01630 A2 2.08992 -0.00001 -0.00008 -0.00005 -0.00014 2.08978 A3 2.17684 0.00001 0.00001 0.00002 0.00003 2.17687 A4 1.91637 0.00001 0.00012 0.00008 0.00020 1.91657 A5 1.92390 0.00001 -0.00005 0.00017 0.00012 1.92402 A6 1.94743 0.00000 0.00012 -0.00004 0.00008 1.94751 A7 1.87988 0.00000 -0.00009 -0.00003 -0.00012 1.87976 A8 1.89308 -0.00001 -0.00007 -0.00012 -0.00020 1.89289 A9 1.90164 -0.00001 -0.00004 -0.00006 -0.00010 1.90154 A10 1.89308 -0.00001 -0.00007 -0.00012 -0.00020 1.89289 A11 1.90164 -0.00001 -0.00004 -0.00006 -0.00010 1.90155 A12 1.94742 0.00000 0.00012 -0.00004 0.00008 1.94750 A13 1.87989 0.00000 -0.00009 -0.00004 -0.00012 1.87976 A14 1.91637 0.00001 0.00012 0.00008 0.00020 1.91657 A15 1.92390 0.00001 -0.00005 0.00017 0.00012 1.92402 A16 2.01619 0.00000 0.00007 0.00005 0.00011 2.01630 A17 2.17684 0.00001 0.00001 0.00002 0.00003 2.17687 A18 2.08992 -0.00001 -0.00008 -0.00005 -0.00014 2.08978 A19 2.12927 -0.00001 -0.00001 -0.00008 -0.00009 2.12918 A20 2.12091 0.00000 -0.00010 0.00004 -0.00006 2.12085 A21 2.03301 0.00001 0.00011 0.00004 0.00015 2.03316 A22 2.12927 -0.00001 -0.00001 -0.00008 -0.00009 2.12918 A23 2.12091 0.00000 -0.00010 0.00004 -0.00006 2.12085 A24 2.03300 0.00001 0.00011 0.00004 0.00015 2.03315 D1 0.99474 0.00000 0.00032 0.00042 0.00073 0.99547 D2 3.06305 0.00000 0.00025 0.00053 0.00078 3.06383 D3 -1.10475 0.00000 0.00025 0.00054 0.00079 -1.10396 D4 -2.17066 0.00000 0.00021 0.00096 0.00117 -2.16949 D5 -0.10235 0.00001 0.00015 0.00107 0.00122 -0.10113 D6 2.01303 0.00001 0.00015 0.00109 0.00123 2.01426 D7 -0.00746 0.00000 -0.00001 -0.00002 -0.00003 -0.00748 D8 3.13854 0.00000 -0.00009 0.00032 0.00023 3.13877 D9 -3.12430 -0.00001 0.00010 -0.00059 -0.00048 -3.12479 D10 0.02169 0.00000 0.00002 -0.00024 -0.00023 0.02146 D11 0.97122 -0.00001 0.00009 -0.00053 -0.00043 0.97079 D12 -1.07059 0.00001 0.00026 -0.00039 -0.00013 -1.07071 D13 3.08432 0.00000 0.00027 -0.00053 -0.00026 3.08406 D14 -1.14188 -0.00001 -0.00008 -0.00052 -0.00060 -1.14249 D15 3.09949 0.00000 0.00008 -0.00038 -0.00030 3.09920 D16 0.97122 -0.00001 0.00009 -0.00053 -0.00043 0.97079 D17 3.09950 0.00000 0.00008 -0.00038 -0.00030 3.09920 D18 1.05769 0.00001 0.00025 -0.00024 0.00001 1.05770 D19 -1.07058 0.00001 0.00026 -0.00039 -0.00013 -1.07071 D20 -1.10493 0.00000 0.00027 0.00058 0.00085 -1.10408 D21 2.01282 0.00001 0.00016 0.00115 0.00130 2.01412 D22 0.99455 0.00000 0.00033 0.00046 0.00079 0.99534 D23 -2.17088 0.00000 0.00022 0.00102 0.00125 -2.16964 D24 3.06287 0.00000 0.00027 0.00057 0.00084 3.06371 D25 -0.10256 0.00001 0.00016 0.00113 0.00129 -0.10127 D26 -3.12427 -0.00001 0.00010 -0.00060 -0.00050 -3.12477 D27 0.02172 0.00000 0.00002 -0.00025 -0.00024 0.02149 D28 -0.00745 0.00000 -0.00001 -0.00002 -0.00003 -0.00748 D29 3.13853 0.00000 -0.00010 0.00033 0.00024 3.13877 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002313 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-1.065818D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936065 -0.351083 -0.089883 2 1 0 2.160617 -1.246317 -0.669480 3 6 0 0.563589 -0.310571 0.539786 4 1 0 0.424910 -1.187878 1.187987 5 1 0 0.458924 0.584249 1.163335 6 6 0 -0.563620 -0.310773 -0.539755 7 1 0 -0.424936 -1.188317 -1.187631 8 1 0 -0.458964 0.583820 -1.163632 9 6 0 -1.936089 -0.351058 0.089945 10 1 0 -2.160678 -1.246131 0.669774 11 6 0 2.840929 0.621854 -0.000050 12 1 0 3.809895 0.552378 -0.483885 13 1 0 2.646512 1.527777 0.567833 14 6 0 -2.840899 0.621909 -0.000111 15 1 0 -3.809856 0.552613 0.483768 16 1 0 -2.646448 1.527675 -0.568233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089862 0.000000 3 C 1.510567 2.210983 0.000000 4 H 2.148666 2.542888 1.099574 0.000000 5 H 2.151127 3.099346 1.095660 1.772624 0.000000 6 C 2.540164 2.883321 1.560773 2.175223 2.178802 7 H 2.735020 2.637600 2.175222 2.523053 3.074124 8 H 2.786242 3.233542 2.178803 3.074127 2.501459 9 C 3.876327 4.261598 2.540155 2.735009 2.786225 10 H 4.261630 4.524068 2.883366 2.637651 3.233606 11 C 1.331712 2.097862 2.519348 3.244026 2.651193 12 H 2.117244 2.447421 3.511565 4.157135 3.734080 13 H 2.113633 3.076139 2.778287 3.562989 2.455689 14 C 4.875875 5.380845 3.570931 3.918215 3.499123 15 H 5.844771 6.341347 4.458166 4.632329 4.322649 16 H 4.975739 5.550961 3.861502 4.460019 3.678548 6 7 8 9 10 6 C 0.000000 7 H 1.099573 0.000000 8 H 1.095660 1.772626 0.000000 9 C 1.510567 2.148670 2.151127 0.000000 10 H 2.210984 2.542851 3.099343 1.089862 0.000000 11 C 3.570998 3.918283 3.499238 4.875916 5.380902 12 H 4.458227 4.632394 4.322754 5.844810 6.341396 13 H 3.861602 4.460114 3.678724 4.975804 5.551039 14 C 2.519347 3.244071 2.651197 1.331712 2.097861 15 H 3.511564 4.157173 3.734083 2.117244 2.447420 16 H 2.778286 3.563058 2.455697 2.113633 3.076139 11 12 13 14 15 11 C 0.000000 12 H 1.085274 0.000000 13 H 1.086731 1.846882 0.000000 14 C 5.681828 6.668728 5.590603 0.000000 15 H 6.668719 7.680948 6.530138 1.085274 0.000000 16 H 5.590586 6.530136 5.413509 1.086731 1.846881 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 1.936038 -0.350669 -0.090575 2 1 0 2.160390 -1.245869 -0.670300 3 6 0 0.563785 -0.310197 0.539582 4 1 0 0.425339 -1.187540 1.187783 5 1 0 0.459337 0.584588 1.163218 6 6 0 -0.563806 -0.310344 -0.539560 7 1 0 -0.425347 -1.187852 -1.187533 8 1 0 -0.459375 0.584283 -1.163425 9 6 0 -1.936051 -0.350670 0.090623 10 1 0 -2.160432 -1.245776 0.670482 11 6 0 2.840930 0.622268 -0.001008 12 1 0 3.809725 0.552823 -0.485190 13 1 0 2.646710 1.528158 0.566994 14 6 0 -2.840898 0.622298 0.000940 15 1 0 -3.809683 0.552971 0.485159 16 1 0 -2.646652 1.528096 -0.567200 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2329021 1.4052274 1.3607361 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 211.7893379687 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=4907949. SCF Done: E(RB3LYP) = -233.336410146 A.U. after 7 cycles Convg = 0.4642D-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 0.000007584 -0.000000989 0.000000396 2 1 -0.000005453 -0.000001260 -0.000010378 3 6 -0.000005064 -0.000004211 0.000006893 4 1 0.000009552 -0.000000700 -0.000001813 5 1 0.000000135 0.000003902 -0.000001902 6 6 0.000005272 -0.000004025 -0.000006513 7 1 -0.000009790 -0.000000777 0.000001555 8 1 0.000000003 0.000003921 0.000002011 9 6 -0.000007761 -0.000000815 -0.000000557 10 1 0.000005664 -0.000001154 0.000010728 11 6 -0.000006673 -0.000004453 0.000009492 12 1 0.000006861 0.000002094 -0.000011729 13 1 0.000005726 0.000005595 -0.000008750 14 6 0.000006461 -0.000004785 -0.000010007 15 1 -0.000006870 0.000002050 0.000011706 16 1 -0.000005647 0.000005607 0.000008869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011729 RMS 0.000006117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011362 RMS 0.000004536 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= -1.22D-07 DEPred=-1.07D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.95D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00236 0.00449 0.00649 0.01717 0.01824 Eigenvalues --- 0.03170 0.03198 0.03199 0.03361 0.04185 Eigenvalues --- 0.04289 0.05453 0.05481 0.09073 0.09118 Eigenvalues --- 0.12699 0.12965 0.14911 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16137 0.21963 0.22001 Eigenvalues --- 0.22007 0.23221 0.26458 0.30283 0.31467 Eigenvalues --- 0.35175 0.35275 0.35560 0.35772 0.36355 Eigenvalues --- 0.36469 0.36657 0.36805 0.36808 0.37398 Eigenvalues --- 0.62911 0.67837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.02434987D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05681 -0.03772 -0.02628 0.00719 Iteration 1 RMS(Cart)= 0.00039229 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05954 0.00000 0.00000 0.00001 0.00001 2.05955 R2 2.85456 0.00001 -0.00001 0.00000 -0.00001 2.85454 R3 2.51657 0.00001 0.00003 -0.00001 0.00003 2.51660 R4 2.07789 0.00000 0.00000 0.00000 0.00000 2.07789 R5 2.07050 0.00000 0.00000 0.00001 0.00001 2.07051 R6 2.94943 0.00001 0.00003 0.00003 0.00006 2.94950 R7 2.07789 0.00000 0.00000 0.00000 0.00000 2.07789 R8 2.07050 0.00000 0.00000 0.00001 0.00001 2.07051 R9 2.85456 0.00001 -0.00001 0.00000 -0.00001 2.85454 R10 2.05954 0.00000 0.00000 0.00001 0.00001 2.05955 R11 2.51657 0.00001 0.00003 -0.00001 0.00003 2.51660 R12 2.05087 0.00001 0.00000 0.00002 0.00002 2.05089 R13 2.05362 0.00000 0.00000 0.00000 0.00000 2.05363 R14 2.05087 0.00001 0.00000 0.00002 0.00002 2.05089 R15 2.05362 0.00000 0.00000 0.00000 0.00000 2.05363 A1 2.01630 -0.00001 -0.00001 -0.00001 -0.00002 2.01628 A2 2.08978 0.00000 0.00000 -0.00002 -0.00002 2.08976 A3 2.17687 0.00001 0.00002 0.00002 0.00004 2.17691 A4 1.91657 -0.00001 0.00002 -0.00007 -0.00005 1.91652 A5 1.92402 0.00000 -0.00001 0.00004 0.00003 1.92405 A6 1.94751 0.00000 0.00003 0.00000 0.00002 1.94753 A7 1.87976 0.00000 -0.00002 0.00002 0.00001 1.87977 A8 1.89289 0.00000 -0.00001 0.00001 -0.00001 1.89288 A9 1.90154 0.00000 -0.00001 0.00000 -0.00001 1.90154 A10 1.89289 0.00000 -0.00001 0.00001 0.00000 1.89288 A11 1.90155 0.00000 -0.00001 0.00000 -0.00001 1.90154 A12 1.94750 0.00000 0.00003 0.00000 0.00003 1.94753 A13 1.87976 0.00000 -0.00002 0.00002 0.00001 1.87977 A14 1.91657 -0.00001 0.00002 -0.00007 -0.00005 1.91653 A15 1.92402 0.00000 -0.00001 0.00004 0.00003 1.92405 A16 2.01630 -0.00001 -0.00001 -0.00001 -0.00002 2.01628 A17 2.17687 0.00001 0.00002 0.00002 0.00004 2.17691 A18 2.08978 0.00000 0.00000 -0.00002 -0.00002 2.08976 A19 2.12918 0.00000 0.00000 -0.00003 -0.00003 2.12915 A20 2.12085 0.00001 0.00000 0.00004 0.00004 2.12089 A21 2.03316 -0.00001 0.00000 -0.00002 -0.00002 2.03314 A22 2.12918 0.00000 0.00000 -0.00003 -0.00003 2.12915 A23 2.12085 0.00001 0.00000 0.00004 0.00004 2.12089 A24 2.03315 -0.00001 0.00000 -0.00002 -0.00002 2.03314 D1 0.99547 0.00000 0.00007 0.00043 0.00050 0.99597 D2 3.06383 0.00000 0.00006 0.00044 0.00050 3.06433 D3 -1.10396 0.00000 0.00006 0.00047 0.00052 -1.10343 D4 -2.16949 0.00000 0.00008 0.00037 0.00045 -2.16904 D5 -0.10113 0.00000 0.00007 0.00038 0.00045 -0.10068 D6 2.01426 0.00000 0.00006 0.00041 0.00047 2.01474 D7 -0.00748 0.00000 0.00000 0.00001 0.00002 -0.00746 D8 3.13877 0.00000 0.00000 -0.00014 -0.00014 3.13862 D9 -3.12479 0.00000 0.00000 0.00007 0.00007 -3.12472 D10 0.02146 0.00000 -0.00001 -0.00008 -0.00009 0.02137 D11 0.97079 0.00000 0.00002 0.00010 0.00011 0.97090 D12 -1.07071 0.00000 0.00005 0.00006 0.00011 -1.07060 D13 3.08406 0.00000 0.00005 0.00001 0.00007 3.08413 D14 -1.14249 0.00000 -0.00002 0.00018 0.00016 -1.14233 D15 3.09920 0.00000 0.00001 0.00015 0.00016 3.09935 D16 0.97079 0.00000 0.00002 0.00010 0.00011 0.97090 D17 3.09920 0.00000 0.00001 0.00015 0.00016 3.09936 D18 1.05770 0.00000 0.00004 0.00011 0.00015 1.05786 D19 -1.07071 0.00000 0.00005 0.00006 0.00011 -1.07060 D20 -1.10408 0.00000 0.00006 0.00050 0.00056 -1.10352 D21 2.01412 0.00000 0.00007 0.00045 0.00052 2.01464 D22 0.99534 0.00000 0.00008 0.00047 0.00054 0.99589 D23 -2.16964 0.00000 0.00009 0.00041 0.00050 -2.16914 D24 3.06371 0.00000 0.00006 0.00047 0.00054 3.06425 D25 -0.10127 0.00000 0.00007 0.00042 0.00049 -0.10078 D26 -3.12477 0.00000 0.00000 0.00007 0.00007 -3.12470 D27 0.02149 0.00000 -0.00001 -0.00009 -0.00010 0.02139 D28 -0.00748 0.00000 0.00000 0.00001 0.00002 -0.00746 D29 3.13877 0.00000 0.00000 -0.00015 -0.00015 3.13863 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.145433D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5106 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3317 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0996 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0957 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5608 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0957 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5106 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3317 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0853 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0867 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0853 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5255 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.7356 -DE/DX = 0.0 ! ! A3 A(3,1,11) 124.7255 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.8113 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.2383 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.5842 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.7023 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.4545 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.9504 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.4545 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.9506 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.5836 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.7025 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.8117 -DE/DX = 0.0 ! ! A15 A(8,6,9) 110.2383 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5256 -DE/DX = 0.0 ! ! A17 A(6,9,14) 124.7254 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.7356 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.9928 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.5155 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4912 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.9928 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.5155 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4912 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 57.0364 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 175.5446 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -63.2521 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) -124.3027 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) -5.7945 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) 115.4088 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -0.4286 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 179.8381 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -179.037 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 1.2297 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 55.622 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -61.3473 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 176.7038 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -65.4597 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 177.5709 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 55.6221 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 177.5712 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 60.6019 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -61.347 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -63.2593 -DE/DX = 0.0 ! ! D21 D(3,6,9,14) 115.4007 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 57.029 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) -124.311 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 175.5377 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) -5.8023 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) -179.0359 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) 1.2311 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.4286 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.8384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936065 -0.351083 -0.089883 2 1 0 2.160617 -1.246317 -0.669480 3 6 0 0.563589 -0.310571 0.539786 4 1 0 0.424910 -1.187878 1.187987 5 1 0 0.458924 0.584249 1.163335 6 6 0 -0.563620 -0.310773 -0.539755 7 1 0 -0.424936 -1.188317 -1.187631 8 1 0 -0.458964 0.583820 -1.163632 9 6 0 -1.936089 -0.351058 0.089945 10 1 0 -2.160678 -1.246131 0.669774 11 6 0 2.840929 0.621854 -0.000050 12 1 0 3.809895 0.552378 -0.483885 13 1 0 2.646512 1.527777 0.567833 14 6 0 -2.840899 0.621909 -0.000111 15 1 0 -3.809856 0.552613 0.483768 16 1 0 -2.646448 1.527675 -0.568233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089862 0.000000 3 C 1.510567 2.210983 0.000000 4 H 2.148666 2.542888 1.099574 0.000000 5 H 2.151127 3.099346 1.095660 1.772624 0.000000 6 C 2.540164 2.883321 1.560773 2.175223 2.178802 7 H 2.735020 2.637600 2.175222 2.523053 3.074124 8 H 2.786242 3.233542 2.178803 3.074127 2.501459 9 C 3.876327 4.261598 2.540155 2.735009 2.786225 10 H 4.261630 4.524068 2.883366 2.637651 3.233606 11 C 1.331712 2.097862 2.519348 3.244026 2.651193 12 H 2.117244 2.447421 3.511565 4.157135 3.734080 13 H 2.113633 3.076139 2.778287 3.562989 2.455689 14 C 4.875875 5.380845 3.570931 3.918215 3.499123 15 H 5.844771 6.341347 4.458166 4.632329 4.322649 16 H 4.975739 5.550961 3.861502 4.460019 3.678548 6 7 8 9 10 6 C 0.000000 7 H 1.099573 0.000000 8 H 1.095660 1.772626 0.000000 9 C 1.510567 2.148670 2.151127 0.000000 10 H 2.210984 2.542851 3.099343 1.089862 0.000000 11 C 3.570998 3.918283 3.499238 4.875916 5.380902 12 H 4.458227 4.632394 4.322754 5.844810 6.341396 13 H 3.861602 4.460114 3.678724 4.975804 5.551039 14 C 2.519347 3.244071 2.651197 1.331712 2.097861 15 H 3.511564 4.157173 3.734083 2.117244 2.447420 16 H 2.778286 3.563058 2.455697 2.113633 3.076139 11 12 13 14 15 11 C 0.000000 12 H 1.085274 0.000000 13 H 1.086731 1.846882 0.000000 14 C 5.681828 6.668728 5.590603 0.000000 15 H 6.668719 7.680948 6.530138 1.085274 0.000000 16 H 5.590586 6.530136 5.413509 1.086731 1.846881 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 1.936038 -0.350669 -0.090575 2 1 0 2.160390 -1.245869 -0.670300 3 6 0 0.563785 -0.310197 0.539582 4 1 0 0.425339 -1.187540 1.187783 5 1 0 0.459337 0.584588 1.163218 6 6 0 -0.563806 -0.310344 -0.539560 7 1 0 -0.425347 -1.187852 -1.187533 8 1 0 -0.459375 0.584283 -1.163425 9 6 0 -1.936051 -0.350670 0.090623 10 1 0 -2.160432 -1.245776 0.670482 11 6 0 2.840930 0.622268 -0.001008 12 1 0 3.809725 0.552823 -0.485190 13 1 0 2.646710 1.528158 0.566994 14 6 0 -2.840898 0.622298 0.000940 15 1 0 -3.809683 0.552971 0.485159 16 1 0 -2.646652 1.528096 -0.567200 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2329021 1.4052274 1.3607361 ********************************************************************** 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 -- -10.12414 -10.12402 -10.12315 -10.12235 -10.11153 Alpha occ. eigenvalues -- -10.11153 -0.81137 -0.77288 -0.71326 -0.63245 Alpha occ. eigenvalues -- -0.55460 -0.55065 -0.48134 -0.46044 -0.43460 Alpha occ. eigenvalues -- -0.43115 -0.39225 -0.37013 -0.36080 -0.33956 Alpha occ. eigenvalues -- -0.32908 -0.26387 -0.24756 Alpha virt. eigenvalues -- 0.02160 0.03308 0.12761 0.14358 0.14834 Alpha virt. eigenvalues -- 0.15079 0.17648 0.19642 0.19810 0.20212 Alpha virt. eigenvalues -- 0.21566 0.22358 0.25831 0.33208 0.33608 Alpha virt. eigenvalues -- 0.41720 0.41760 0.64606 0.68265 0.70550 Alpha virt. eigenvalues -- 0.70563 0.72916 0.74018 0.75458 0.75531 Alpha virt. eigenvalues -- 0.82424 0.82791 0.84443 0.84620 0.86282 Alpha virt. eigenvalues -- 0.89573 0.91186 0.97683 1.01424 1.03569 Alpha virt. eigenvalues -- 1.06515 1.08262 1.08320 1.10375 1.10594 Alpha virt. eigenvalues -- 1.14303 1.20062 1.35913 1.37597 1.46015 Alpha virt. eigenvalues -- 1.46856 1.52766 1.72261 1.87148 1.95573 Alpha virt. eigenvalues -- 2.24898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139795 0.382188 0.299574 -0.042386 -0.042943 -0.067223 2 H 0.382188 0.528351 -0.049006 -0.001142 0.003166 -0.000484 3 C 0.299574 -0.049006 5.417220 0.363600 0.369418 0.248499 4 H -0.042386 -0.001142 0.363600 0.550799 -0.027307 -0.047868 5 H -0.042943 0.003166 0.369418 -0.027307 0.530764 -0.040873 6 C -0.067223 -0.000484 0.248499 -0.047868 -0.040873 5.417219 7 H -0.000527 0.003133 -0.047868 -0.002120 0.003773 0.363601 8 H 0.000610 0.000005 -0.040873 0.003773 -0.002572 0.369419 9 C 0.004106 -0.000042 -0.067227 -0.000527 0.000610 0.299577 10 H -0.000042 0.000001 -0.000483 0.003133 0.000005 -0.049006 11 C 0.569319 -0.045275 -0.073084 0.001499 -0.002026 0.000644 12 H -0.043902 -0.004621 0.003606 -0.000092 0.000035 -0.000077 13 H -0.050505 0.003555 -0.005937 0.000081 0.004764 0.000088 14 C -0.000029 0.000000 0.000643 0.000087 0.001168 -0.073086 15 H 0.000001 0.000000 -0.000077 0.000001 -0.000018 0.003606 16 H -0.000003 0.000000 0.000088 0.000011 0.000064 -0.005937 7 8 9 10 11 12 1 C -0.000527 0.000610 0.004106 -0.000042 0.569319 -0.043902 2 H 0.003133 0.000005 -0.000042 0.000001 -0.045275 -0.004621 3 C -0.047868 -0.040873 -0.067227 -0.000483 -0.073084 0.003606 4 H -0.002120 0.003773 -0.000527 0.003133 0.001499 -0.000092 5 H 0.003773 -0.002572 0.000610 0.000005 -0.002026 0.000035 6 C 0.363601 0.369419 0.299577 -0.049006 0.000644 -0.000077 7 H 0.550799 -0.027307 -0.042384 -0.001142 0.000087 0.000001 8 H -0.027307 0.530763 -0.042943 0.003166 0.001167 -0.000018 9 C -0.042384 -0.042943 5.139796 0.382188 -0.000029 0.000001 10 H -0.001142 0.003166 0.382188 0.528350 0.000000 0.000000 11 C 0.000087 0.001167 -0.000029 0.000000 5.162830 0.378518 12 H 0.000001 -0.000018 0.000001 0.000000 0.378518 0.514313 13 H 0.000011 0.000064 -0.000003 0.000000 0.382222 -0.030227 14 C 0.001499 -0.002026 0.569318 -0.045275 0.000000 0.000000 15 H -0.000092 0.000035 -0.043901 -0.004621 0.000000 0.000000 16 H 0.000081 0.004764 -0.050505 0.003555 0.000000 0.000000 13 14 15 16 1 C -0.050505 -0.000029 0.000001 -0.000003 2 H 0.003555 0.000000 0.000000 0.000000 3 C -0.005937 0.000643 -0.000077 0.000088 4 H 0.000081 0.000087 0.000001 0.000011 5 H 0.004764 0.001168 -0.000018 0.000064 6 C 0.000088 -0.073086 0.003606 -0.005937 7 H 0.000011 0.001499 -0.000092 0.000081 8 H 0.000064 -0.002026 0.000035 0.004764 9 C -0.000003 0.569318 -0.043901 -0.050505 10 H 0.000000 -0.045275 -0.004621 0.003555 11 C 0.382222 0.000000 0.000000 0.000000 12 H -0.030227 0.000000 0.000000 0.000000 13 H 0.516953 0.000000 0.000000 0.000000 14 C 0.000000 5.162832 0.378518 0.382222 15 H 0.000000 0.378518 0.514313 -0.030227 16 H 0.000000 0.382222 -0.030227 0.516953 Mulliken atomic charges: 1 1 C -0.148032 2 H 0.180170 3 C -0.418094 4 H 0.198458 5 H 0.201974 6 C -0.418098 7 H 0.198456 8 H 0.201974 9 C -0.148033 10 H 0.180171 11 C -0.375871 12 H 0.182462 13 H 0.178935 14 C -0.375870 15 H 0.182463 16 H 0.178935 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032138 3 C -0.017662 6 C -0.017668 9 C 0.032138 11 C -0.014474 14 C -0.014472 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 903.6318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2095 Z= 0.0000 Tot= 0.2095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4883 YY= -36.6548 ZZ= -39.8591 XY= -0.0002 XZ= -1.7566 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1543 YY= 1.6793 ZZ= -1.5250 XY= -0.0002 XZ= -1.7566 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.1551 ZZZ= 0.0001 XYY= 0.0005 XXY= 4.4091 XXZ= 0.0001 XZZ= -0.0008 YZZ= -0.7115 YYZ= -0.0001 XYZ= 4.7094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.1821 YYYY= -121.9842 ZZZZ= -93.9501 XXXY= -0.0036 XXXZ= -39.7784 YYYX= 0.0005 YYYZ= 0.0003 ZZZX= -0.9968 ZZZY= -0.0013 XXYY= -185.8857 XXZZ= -197.1261 YYZZ= -33.7302 XXYZ= -0.0006 YYXZ= 2.0850 ZZXY= -0.0005 N-N= 2.117893379687D+02 E-N=-9.626868117346D+02 KE= 2.311849450767D+02 1|1|UNPC-CHWS-LAP10|FOpt|RB3LYP|3-21G*|C6H10|CG507|13-Feb-2011|0||# op t b3lyp/3-21g* geom=connectivity||anti trail 4 opt 2||0,1|C,1.93606452 52,-0.3510834459,-0.089883434|H,2.1606174044,-1.2463171519,-0.66947955 36|C,0.563589231,-0.3105711035,0.5397864075|H,0.4249096345,-1.18787772 31,1.1879866114|H,0.4589240141,0.5842488875,1.1633352824|C,-0.56362029 5,-0.310772748,-0.5397550717|H,-0.4249363957,-1.1883171723,-1.18763051 23|H,-0.4589643433,0.5838199399,-1.163631767|C,-1.9360886343,-0.351057 8818,0.0899446781|H,-2.1606781384,-1.2461311704,0.6697738371|C,2.84092 88314,0.6218538918,-0.0000497063|H,3.8098948849,0.5523784074,-0.483885 0641|H,2.6465122256,1.5277767813,0.5678330841|C,-2.8408992198,0.621909 0957,-0.0001113154|H,-3.8098560052,0.5526126731,0.4837682883|H,-2.6464 480794,1.5276751201,-0.5682327844||Version=IA32W-G09RevB.01|State=1-A| HF=-233.3364101|RMSD=4.642e-009|RMSF=6.117e-006|Dipole=-0.0000036,-0.0 82437,0.0000168|Quadrupole=-0.1137707,1.2484998,-1.1347291,-0.0001888, -1.3056594,-0.0002784|PG=C01 [X(C6H10)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 4 minutes 55.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 13 14:56:31 2011.