Entering Link 1 = C:\G09W\l1.exe PID= 5092. 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 05-Feb-2014 ****************************************** %chk=F:\CompPHYS\Aditional part1\JG_Cope_OPT_HF3-21G_Gauche4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.40671 -0.49269 -1.73208 C 1.43226 -0.67817 -0.59831 H 0.32089 -1.23087 -2.5019 C 1.06239 -1.92268 0.22993 H 2.40833 -0.80599 -1.01766 H 1.42575 0.18548 0.03333 C 1.23168 -3.18468 -0.63627 H 1.70468 -1.98701 1.08329 H 0.04547 -1.84621 0.55387 H 0.74348 -3.03675 -1.57685 C -0.38707 0.60548 -1.7548 H -1.09963 0.73435 -2.54255 H -0.30124 1.34366 -0.98498 C 1.47188 -4.4407 -0.18765 H 1.96008 -4.58863 0.75292 H 1.17334 -5.28447 -0.77401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 109.3285 estimate D2E/DX2 ! ! A17 A(4,7,14) 126.3556 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -64.11 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 55.89 estimate D2E/DX2 ! ! D3 D(3,1,2,6) 175.89 estimate D2E/DX2 ! ! D4 D(11,1,2,4) 115.89 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -124.11 estimate D2E/DX2 ! ! D6 D(11,1,2,6) -4.11 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) 66.58 estimate D2E/DX2 ! ! D12 D(1,2,4,8) -173.42 estimate D2E/DX2 ! ! D13 D(1,2,4,9) -53.42 estimate D2E/DX2 ! ! D14 D(5,2,4,7) -53.42 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 66.58 estimate D2E/DX2 ! ! D16 D(5,2,4,9) -173.42 estimate D2E/DX2 ! ! D17 D(6,2,4,7) -173.42 estimate D2E/DX2 ! ! D18 D(6,2,4,8) -53.42 estimate D2E/DX2 ! ! D19 D(6,2,4,9) 66.58 estimate D2E/DX2 ! ! D20 D(2,4,7,10) -48.8673 estimate D2E/DX2 ! ! D21 D(2,4,7,14) 154.7693 estimate D2E/DX2 ! ! D22 D(8,4,7,10) -168.8673 estimate D2E/DX2 ! ! D23 D(8,4,7,14) 34.7693 estimate D2E/DX2 ! ! D24 D(9,4,7,10) 71.1327 estimate D2E/DX2 ! ! D25 D(9,4,7,14) -85.2307 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -25.9041 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 154.0959 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.406713 -0.492688 -1.732082 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 0.320886 -1.230873 -2.501898 4 6 0 1.062387 -1.922679 0.229928 5 1 0 2.408331 -0.805990 -1.017659 6 1 0 1.425749 0.185483 0.033331 7 6 0 1.231679 -3.184675 -0.636275 8 1 0 1.704681 -1.987006 1.083286 9 1 0 0.045474 -1.846207 0.553874 10 1 0 0.743480 -3.036748 -1.576849 11 6 0 -0.387068 0.605476 -1.754799 12 1 0 -1.099625 0.734347 -2.542551 13 1 0 -0.301241 1.343661 -0.984983 14 6 0 1.471882 -4.440703 -0.187651 15 1 0 1.960083 -4.588630 0.752922 16 1 0 1.173335 -5.284474 -0.774012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 2.913982 0.000000 5 H 2.148263 1.070000 2.596328 2.148263 0.000000 6 H 2.148263 1.070000 3.107116 2.148263 1.747303 7 C 3.021284 2.514809 2.850866 1.540000 2.681064 8 H 3.441512 2.148263 3.916653 1.070000 2.510755 9 H 2.681064 2.148263 3.129254 1.070000 3.022393 10 H 2.570944 2.644783 2.072555 2.146460 2.839137 11 C 1.355200 2.509019 2.105120 3.525851 3.217121 12 H 2.105120 3.490808 2.425200 4.406896 4.123554 13 H 2.105120 2.691159 3.052261 3.742254 3.458880 14 C 4.371119 3.785089 4.121109 2.585053 3.844084 15 H 5.036363 4.170869 4.955336 2.861237 4.200506 16 H 4.946395 4.616925 4.488200 3.510252 4.652031 6 7 8 9 10 6 H 0.000000 7 C 3.441512 0.000000 8 H 2.428974 2.148263 0.000000 9 H 2.510755 2.148263 1.747303 0.000000 10 H 3.666189 1.070000 3.016983 2.538618 0.000000 11 C 2.580719 4.270443 4.376197 3.395263 3.817800 12 H 3.648827 4.942429 5.330721 4.190271 4.307061 13 H 2.315347 4.793461 4.403952 3.558588 4.541996 14 C 4.631691 1.355200 2.773104 3.052197 2.105120 15 H 4.857518 2.105120 2.634923 3.350557 3.052261 16 H 5.534975 2.105120 3.821673 3.854482 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.601390 6.240141 6.102341 0.000000 15 H 6.227079 6.968217 6.582247 1.070000 0.000000 16 H 6.171573 6.672353 6.793457 1.070000 1.853294 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 1.503164 -0.482471 0.249628 2 6 0 0.689017 0.804492 0.478739 3 1 0 1.093316 -1.431251 0.526648 4 6 0 -0.581569 0.769757 -0.390745 5 1 0 0.413475 0.873320 1.510358 6 1 0 1.281697 1.653986 0.210429 7 6 0 -1.511856 -0.353205 0.104355 8 1 0 -1.088015 1.709650 -0.319935 9 1 0 -0.311567 0.585969 -1.409677 10 1 0 -0.948482 -1.255859 0.217156 11 6 0 2.738703 -0.413328 -0.302848 12 1 0 3.304377 -1.307516 -0.462034 13 1 0 3.148551 0.535452 -0.579869 14 6 0 -2.857006 -0.408906 -0.050680 15 1 0 -3.420380 0.493749 -0.163480 16 1 0 -3.355697 -1.355539 -0.060288 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1582389 1.6117377 1.4889108 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 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 214.9326806288 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=4687201. SCF Done: E(RHF) = -231.671689799 A.U. after 12 cycles Convg = 0.3749D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17876 -11.17653 -11.16639 -11.16554 -11.16421 Alpha occ. eigenvalues -- -11.16210 -1.09597 -1.03854 -0.97346 -0.86049 Alpha occ. eigenvalues -- -0.78300 -0.74103 -0.65300 -0.63824 -0.60939 Alpha occ. eigenvalues -- -0.57270 -0.55637 -0.52962 -0.52082 -0.47111 Alpha occ. eigenvalues -- -0.45932 -0.35974 -0.34616 Alpha virt. eigenvalues -- 0.16587 0.18230 0.27853 0.29717 0.30868 Alpha virt. eigenvalues -- 0.32919 0.33770 0.34132 0.35715 0.38260 Alpha virt. eigenvalues -- 0.38311 0.42757 0.43983 0.48507 0.52601 Alpha virt. eigenvalues -- 0.55941 0.59230 0.85136 0.93273 0.94612 Alpha virt. eigenvalues -- 0.96602 0.98108 1.00411 1.01877 1.02737 Alpha virt. eigenvalues -- 1.07671 1.09185 1.09754 1.09874 1.12155 Alpha virt. eigenvalues -- 1.19942 1.21677 1.23903 1.31504 1.34069 Alpha virt. eigenvalues -- 1.36468 1.37489 1.39875 1.42551 1.43755 Alpha virt. eigenvalues -- 1.45685 1.48065 1.63104 1.63846 1.71736 Alpha virt. eigenvalues -- 1.75312 1.78759 1.99572 2.05844 2.32741 Alpha virt. eigenvalues -- 2.51291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314042 0.277625 0.396738 -0.098960 -0.046513 -0.045928 2 C 0.277625 5.459074 -0.031298 0.234785 0.382647 0.396389 3 H 0.396738 -0.031298 0.443442 -0.000373 -0.000159 0.001584 4 C -0.098960 0.234785 -0.000373 5.489394 -0.046345 -0.040383 5 H -0.046513 0.382647 -0.000159 -0.046345 0.495765 -0.020693 6 H -0.045928 0.396389 0.001584 -0.040383 -0.020693 0.482677 7 C -0.001793 -0.093693 0.000076 0.266943 -0.001141 0.003819 8 H 0.004137 -0.038508 -0.000037 0.384249 -0.000359 -0.002609 9 H -0.000358 -0.049282 0.000285 0.387774 0.003352 -0.000191 10 H 0.001940 -0.002940 0.001385 -0.054798 0.000704 -0.000035 11 C 0.535404 -0.083202 -0.038553 0.001185 0.001278 0.000478 12 H -0.052142 0.002651 -0.001063 -0.000082 -0.000060 0.000098 13 H -0.053659 -0.001880 0.001947 0.000074 0.000085 0.002181 14 C 0.000061 0.002255 0.000051 -0.064106 0.000075 -0.000038 15 H 0.000000 -0.000003 0.000000 -0.001686 0.000008 -0.000001 16 H 0.000003 -0.000068 -0.000002 0.002466 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.001793 0.004137 -0.000358 0.001940 0.535404 -0.052142 2 C -0.093693 -0.038508 -0.049282 -0.002940 -0.083202 0.002651 3 H 0.000076 -0.000037 0.000285 0.001385 -0.038553 -0.001063 4 C 0.266943 0.384249 0.387774 -0.054798 0.001185 -0.000082 5 H -0.001141 -0.000359 0.003352 0.000704 0.001278 -0.000060 6 H 0.003819 -0.002609 -0.000191 -0.000035 0.000478 0.000098 7 C 5.287250 -0.047434 -0.044219 0.391281 0.000185 0.000002 8 H -0.047434 0.496272 -0.020634 0.002686 -0.000040 0.000001 9 H -0.044219 -0.020634 0.481540 0.000875 0.001387 -0.000013 10 H 0.391281 0.002686 0.000875 0.479288 0.000216 -0.000006 11 C 0.000185 -0.000040 0.001387 0.000216 5.206664 0.394278 12 H 0.000002 0.000001 -0.000013 -0.000006 0.394278 0.464373 13 H -0.000004 -0.000004 0.000077 0.000000 0.399495 -0.018742 14 C 0.553018 0.001190 -0.002921 -0.040812 -0.000003 0.000000 15 H -0.055136 0.001874 0.000059 0.002365 0.000000 0.000000 16 H -0.051176 0.000005 -0.000060 -0.001878 0.000000 0.000000 13 14 15 16 1 C -0.053659 0.000061 0.000000 0.000003 2 C -0.001880 0.002255 -0.000003 -0.000068 3 H 0.001947 0.000051 0.000000 -0.000002 4 C 0.000074 -0.064106 -0.001686 0.002466 5 H 0.000085 0.000075 0.000008 -0.000003 6 H 0.002181 -0.000038 -0.000001 0.000000 7 C -0.000004 0.553018 -0.055136 -0.051176 8 H -0.000004 0.001190 0.001874 0.000005 9 H 0.000077 -0.002921 0.000059 -0.000060 10 H 0.000000 -0.040812 0.002365 -0.001878 11 C 0.399495 -0.000003 0.000000 0.000000 12 H -0.018742 0.000000 0.000000 0.000000 13 H 0.462216 0.000000 0.000000 0.000000 14 C 0.000000 5.195239 0.395757 0.393505 15 H 0.000000 0.395757 0.466970 -0.019528 16 H 0.000000 0.393505 -0.019528 0.460925 Mulliken atomic charges: 1 1 C -0.230597 2 C -0.454552 3 H 0.225976 4 C -0.460136 5 H 0.231358 6 H 0.222650 7 C -0.207978 8 H 0.219213 9 H 0.242330 10 H 0.219728 11 C -0.418772 12 H 0.210705 13 H 0.208215 14 C -0.433273 15 H 0.209321 16 H 0.215811 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004621 2 C -0.000544 4 C 0.001408 7 C 0.011750 11 C 0.000148 14 C -0.008141 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 836.2758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0154 Y= 0.1415 Z= -0.2705 Tot= 0.3056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7854 YY= -36.4164 ZZ= -41.8866 XY= 0.0825 XZ= -0.5347 YZ= -0.6158 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2441 YY= 2.6130 ZZ= -2.8571 XY= 0.0825 XZ= -0.5347 YZ= -0.6158 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2328 YYY= -1.7469 ZZZ= -0.1535 XYY= 0.2726 XXY= 0.0014 XXZ= -7.2032 XZZ= 1.2879 YZZ= 1.8060 YYZ= 0.1331 XYZ= -0.1162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.1271 YYYY= -151.9487 ZZZZ= -81.6211 XXXY= 0.5002 XXXZ= -11.5824 YYYX= 0.1671 YYYZ= -1.6810 ZZZX= 0.8929 ZZZY= -0.1349 XXYY= -160.8995 XXZZ= -187.2570 YYZZ= -42.3445 XXYZ= 0.4905 YYXZ= -1.2558 ZZXY= -0.0301 N-N= 2.149326806288D+02 E-N=-9.678968149965D+02 KE= 2.311330690479D+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 -0.016889896 0.053608439 0.016162372 2 6 -0.022142027 -0.009166785 -0.015023983 3 1 0.002143184 -0.001010590 -0.000675160 4 6 0.034863547 -0.012485246 -0.017388074 5 1 0.010739084 -0.000600584 -0.001997349 6 1 0.000466573 0.009477684 0.002762781 7 6 -0.032766237 -0.033103731 0.031070815 8 1 0.004084728 -0.000381853 0.011587770 9 1 -0.009404688 -0.002031207 0.001706941 10 1 0.003319769 -0.009948161 -0.007280847 11 6 0.027788660 -0.046392112 -0.004975814 12 1 -0.003417207 0.004580999 0.000882302 13 1 -0.002936703 0.004133627 -0.001067493 14 6 -0.001083230 0.052576674 -0.018181274 15 1 -0.005492748 -0.005246210 0.005237798 16 1 0.010727192 -0.004010943 -0.002820783 ------------------------------------------------------------------- Cartesian Forces: Max 0.053608439 RMS 0.018252703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044632243 RMS 0.010183987 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 --- 0.00237 0.00237 0.00237 0.01215 0.01596 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15245 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22237 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.88434264D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11729617 RMS(Int)= 0.01204116 Iteration 2 RMS(Cart)= 0.01602265 RMS(Int)= 0.00206188 Iteration 3 RMS(Cart)= 0.00035881 RMS(Int)= 0.00203403 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00203403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01026 0.00000 -0.03267 -0.03267 2.87751 R2 2.02201 0.00101 0.00000 0.00252 0.00252 2.02453 R3 2.56096 -0.04300 0.00000 -0.07569 -0.07569 2.48527 R4 2.91018 0.01292 0.00000 0.04114 0.04114 2.95131 R5 2.02201 0.01065 0.00000 0.02655 0.02655 2.04856 R6 2.02201 0.00928 0.00000 0.02313 0.02313 2.04514 R7 2.91018 -0.00751 0.00000 -0.02393 -0.02393 2.88625 R8 2.02201 0.01172 0.00000 0.02921 0.02921 2.05121 R9 2.02201 0.00931 0.00000 0.02321 0.02321 2.04521 R10 2.02201 0.00351 0.00000 0.00875 0.00875 2.03076 R11 2.56096 -0.04463 0.00000 -0.07856 -0.07856 2.48240 R12 2.02201 0.00218 0.00000 0.00543 0.00543 2.02744 R13 2.02201 0.00185 0.00000 0.00461 0.00461 2.02661 R14 2.02201 0.00282 0.00000 0.00704 0.00704 2.02905 R15 2.02201 0.00172 0.00000 0.00428 0.00428 2.02628 A1 2.09440 -0.00847 0.00000 -0.03636 -0.03636 2.05803 A2 2.09440 0.01331 0.00000 0.05347 0.05347 2.14787 A3 2.09440 -0.00484 0.00000 -0.01711 -0.01711 2.07729 A4 1.91063 0.01655 0.00000 0.07317 0.07283 1.98346 A5 1.91063 -0.00227 0.00000 0.00729 0.00648 1.91711 A6 1.91063 -0.00812 0.00000 -0.04500 -0.04503 1.86560 A7 1.91063 -0.00508 0.00000 -0.01244 -0.01350 1.89713 A8 1.91063 -0.00219 0.00000 -0.00552 -0.00485 1.90578 A9 1.91063 0.00110 0.00000 -0.01751 -0.01786 1.89278 A10 1.91063 0.02117 0.00000 0.09249 0.09220 2.00284 A11 1.91063 -0.00543 0.00000 -0.01340 -0.01395 1.89668 A12 1.91063 -0.00376 0.00000 -0.00841 -0.00789 1.90274 A13 1.91063 -0.00539 0.00000 -0.01334 -0.01430 1.89634 A14 1.91063 -0.00847 0.00000 -0.04045 -0.04096 1.86967 A15 1.91063 0.00188 0.00000 -0.01689 -0.01768 1.89295 A16 1.90814 0.01697 0.00000 0.10929 0.10302 2.01116 A17 2.20532 -0.00443 0.00000 -0.00295 -0.00997 2.19535 A18 2.09440 -0.00909 0.00000 -0.02647 -0.03452 2.05988 A19 2.09440 0.00394 0.00000 0.02084 0.02084 2.11523 A20 2.09440 0.00289 0.00000 0.01532 0.01532 2.10971 A21 2.09440 -0.00683 0.00000 -0.03616 -0.03616 2.05824 A22 2.09440 0.00358 0.00000 0.01894 0.01852 2.11291 A23 2.09440 0.00268 0.00000 0.01419 0.01377 2.10817 A24 2.09440 -0.00626 0.00000 -0.03313 -0.03354 2.06085 D1 -1.11893 -0.00048 0.00000 -0.02324 -0.02398 -1.14291 D2 0.97546 0.00204 0.00000 0.01080 0.01105 0.98651 D3 3.06986 -0.00297 0.00000 -0.03373 -0.03324 3.03662 D4 2.02266 -0.00056 0.00000 -0.02514 -0.02587 1.99679 D5 -2.16613 0.00196 0.00000 0.00890 0.00915 -2.15698 D6 -0.07173 -0.00305 0.00000 -0.03563 -0.03514 -0.10687 D7 3.14159 0.00057 0.00000 0.01042 0.01043 -3.13117 D8 0.00000 0.00054 0.00000 0.00987 0.00988 0.00988 D9 0.00000 0.00049 0.00000 0.00852 0.00851 0.00851 D10 3.14159 0.00046 0.00000 0.00797 0.00796 -3.13363 D11 1.16204 0.00150 0.00000 0.03003 0.03002 1.19206 D12 -3.02675 0.00455 0.00000 0.06212 0.06216 -2.96459 D13 -0.93235 0.00122 0.00000 0.02808 0.02783 -0.90452 D14 -0.93235 -0.00274 0.00000 -0.01610 -0.01605 -0.94840 D15 1.16204 0.00031 0.00000 0.01600 0.01609 1.17813 D16 -3.02675 -0.00302 0.00000 -0.01805 -0.01824 -3.04499 D17 -3.02675 0.00036 0.00000 0.01635 0.01650 -3.01025 D18 -0.93235 0.00340 0.00000 0.04844 0.04864 -0.88372 D19 1.16204 0.00008 0.00000 0.01440 0.01431 1.17635 D20 -0.85290 0.00287 0.00000 0.07860 0.08216 -0.77074 D21 2.70123 -0.00470 0.00000 -0.12686 -0.12948 2.57176 D22 -2.94729 -0.00014 0.00000 0.04654 0.04984 -2.89745 D23 0.60684 -0.00772 0.00000 -0.15892 -0.16180 0.44504 D24 1.24150 0.00604 0.00000 0.10016 0.10256 1.34406 D25 -1.48756 -0.00153 0.00000 -0.10530 -0.10907 -1.59663 D26 -0.45211 0.01333 0.00000 0.24210 0.23817 -0.21394 D27 2.68948 0.01638 0.00000 0.29692 0.29298 2.98246 D28 3.14159 -0.00052 0.00000 -0.01194 -0.00800 3.13359 D29 0.00000 0.00253 0.00000 0.04288 0.04681 0.04680 Item Value Threshold Converged? Maximum Force 0.044632 0.000450 NO RMS Force 0.010184 0.000300 NO Maximum Displacement 0.443271 0.001800 NO RMS Displacement 0.121176 0.001200 NO Predicted change in Energy=-1.867509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384942 -0.379133 -1.747451 2 6 0 1.394197 -0.700158 -0.653376 3 1 0 0.290968 -1.069377 -2.561385 4 6 0 1.041004 -1.980321 0.168548 5 1 0 2.379526 -0.826647 -1.087302 6 1 0 1.419700 0.153580 0.011247 7 6 0 1.146987 -3.289854 -0.610329 8 1 0 1.700569 -2.033807 1.028972 9 1 0 0.021346 -1.901853 0.522769 10 1 0 0.726521 -3.270063 -1.599089 11 6 0 -0.369744 0.697845 -1.733879 12 1 0 -1.078322 0.889741 -2.516279 13 1 0 -0.295085 1.412225 -0.937505 14 6 0 1.498427 -4.453507 -0.112309 15 1 0 1.930071 -4.529012 0.867929 16 1 0 1.407904 -5.349531 -0.694284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522712 0.000000 3 H 1.071334 2.234711 0.000000 4 C 2.581719 1.561768 2.974039 0.000000 5 H 2.148122 1.084050 2.567862 2.167894 0.000000 6 H 2.108915 1.082239 3.063999 2.172944 1.757532 7 C 3.216529 2.601825 3.077322 1.527338 2.795362 8 H 3.489605 2.168588 3.975898 1.085456 2.529196 9 H 2.757676 2.170738 3.205888 1.082281 3.051132 10 H 2.914818 2.818613 2.441053 2.210628 2.994100 11 C 1.315149 2.496675 2.060189 3.575194 3.209458 12 H 2.083814 3.480163 2.390634 4.465097 4.116391 13 H 2.080243 2.719663 3.023043 3.810230 3.491208 14 C 4.529245 3.793579 4.348364 2.530764 3.857598 15 H 5.142872 4.154714 5.139643 2.788440 4.210991 16 H 5.182708 4.649573 4.801389 3.497238 4.642735 6 7 8 9 10 6 H 0.000000 7 C 3.509696 0.000000 8 H 2.428850 2.138087 0.000000 9 H 2.538080 2.116017 1.758818 0.000000 10 H 3.846428 1.074630 3.063300 2.621365 0.000000 11 C 2.558085 4.411869 4.402438 3.464656 4.118770 12 H 3.629109 5.104279 5.370118 4.270606 4.626302 13 H 2.329121 4.929114 4.441261 3.635332 4.837892 14 C 4.609415 1.313629 2.682971 3.015963 2.051071 15 H 4.787593 2.081821 2.510907 3.265629 3.019878 16 H 5.548165 2.077834 3.748238 3.910274 2.367940 11 12 13 14 15 11 C 0.000000 12 H 1.072873 0.000000 13 H 1.072438 1.838199 0.000000 14 C 5.714541 6.400703 6.189058 0.000000 15 H 6.275236 7.061598 6.596151 1.073725 0.000000 16 H 6.388392 6.959131 6.977153 1.072263 1.840223 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 1.613252 -0.457676 0.241170 2 6 0 0.696859 0.732394 0.491391 3 1 0 1.263269 -1.429052 0.526994 4 6 0 -0.615501 0.701151 -0.354690 5 1 0 0.432228 0.778617 1.541629 6 1 0 1.260643 1.621553 0.240819 7 6 0 -1.595668 -0.406582 0.026046 8 1 0 -1.117094 1.658425 -0.253468 9 1 0 -0.360167 0.556548 -1.396432 10 1 0 -1.153952 -1.372160 0.191506 11 6 0 2.803142 -0.344150 -0.307367 12 1 0 3.420504 -1.204738 -0.478567 13 1 0 3.185957 0.614511 -0.598132 14 6 0 -2.905273 -0.330677 -0.043178 15 1 0 -3.398150 0.610307 -0.199727 16 1 0 -3.514102 -1.200777 0.105150 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1703776 1.5237788 1.4295298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 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 214.0106840051 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=4687201. SCF Done: E(RHF) = -231.687315975 A.U. after 11 cycles Convg = 0.8465D-08 -V/T = 2.0019 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 0.003478901 -0.002156498 0.006396636 2 6 -0.006090529 -0.004235281 -0.005001980 3 1 0.001489251 -0.003631207 -0.001305460 4 6 0.009530949 -0.004245896 -0.006144501 5 1 0.001117419 0.000310614 0.000161073 6 1 0.002965817 -0.000976557 0.003159120 7 6 -0.017288454 0.008015626 -0.000335945 8 1 -0.001695374 0.000800976 0.001025056 9 1 -0.001602227 0.002845522 0.001444814 10 1 0.001141885 0.001666491 -0.002528413 11 6 0.000176567 -0.002236131 -0.001047430 12 1 -0.000609069 0.002412577 0.000927604 13 1 -0.002247158 0.002718867 -0.000278855 14 6 0.009757133 0.004181428 0.000265282 15 1 -0.002815846 -0.003818738 0.001888736 16 1 0.002690737 -0.001651793 0.001374263 ------------------------------------------------------------------- Cartesian Forces: Max 0.017288454 RMS 0.004305982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007986762 RMS 0.002907128 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.56D-02 DEPred=-1.87D-02 R= 8.37D-01 SS= 1.41D+00 RLast= 5.38D-01 DXNew= 5.0454D-01 1.6147D+00 Trust test= 8.37D-01 RLast= 5.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00240 0.01227 0.01418 Eigenvalues --- 0.02648 0.02681 0.02682 0.02896 0.03785 Eigenvalues --- 0.03961 0.05281 0.05315 0.09384 0.09611 Eigenvalues --- 0.12915 0.13009 0.15019 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16229 0.21020 0.22029 Eigenvalues --- 0.22044 0.24372 0.27810 0.28519 0.29968 Eigenvalues --- 0.36649 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37475 Eigenvalues --- 0.53913 0.55897 RFO step: Lambda=-6.09101471D-03 EMin= 2.36248022D-03 Quartic linear search produced a step of 0.10182. Iteration 1 RMS(Cart)= 0.07606777 RMS(Int)= 0.00592934 Iteration 2 RMS(Cart)= 0.00877591 RMS(Int)= 0.00175842 Iteration 3 RMS(Cart)= 0.00009128 RMS(Int)= 0.00175725 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00175725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87751 -0.00550 -0.00333 -0.01829 -0.02161 2.85589 R2 2.02453 0.00320 0.00026 0.00890 0.00915 2.03368 R3 2.48527 0.00390 -0.00771 0.01182 0.00412 2.48939 R4 2.95131 -0.00791 0.00419 -0.03137 -0.02719 2.92413 R5 2.04856 0.00091 0.00270 0.00109 0.00379 2.05235 R6 2.04514 0.00124 0.00235 0.00220 0.00455 2.04969 R7 2.88625 -0.00799 -0.00244 -0.02792 -0.03036 2.85589 R8 2.05121 -0.00026 0.00297 -0.00237 0.00060 2.05182 R9 2.04521 0.00219 0.00236 0.00487 0.00724 2.05245 R10 2.03076 0.00191 0.00089 0.00490 0.00579 2.03655 R11 2.48240 0.00506 -0.00800 0.01424 0.00624 2.48864 R12 2.02744 0.00016 0.00055 0.00014 0.00069 2.02813 R13 2.02661 0.00145 0.00047 0.00383 0.00430 2.03091 R14 2.02905 0.00086 0.00072 0.00203 0.00275 2.03180 R15 2.02628 0.00041 0.00044 0.00091 0.00134 2.02763 A1 2.05803 -0.00447 -0.00370 -0.02348 -0.02719 2.03084 A2 2.14787 0.00364 0.00544 0.01406 0.01950 2.16737 A3 2.07729 0.00083 -0.00174 0.00942 0.00768 2.08497 A4 1.98346 -0.00559 0.00742 -0.02977 -0.02237 1.96109 A5 1.91711 0.00113 0.00066 -0.00033 0.00003 1.91714 A6 1.86560 0.00502 -0.00459 0.04849 0.04389 1.90949 A7 1.89713 0.00187 -0.00137 0.00002 -0.00158 1.89554 A8 1.90578 -0.00100 -0.00049 -0.00998 -0.01020 1.89558 A9 1.89278 -0.00134 -0.00182 -0.00744 -0.00951 1.88327 A10 2.00284 -0.00658 0.00939 -0.03574 -0.02631 1.97653 A11 1.89668 0.00156 -0.00142 0.00417 0.00282 1.89950 A12 1.90274 0.00021 -0.00080 -0.00708 -0.00769 1.89505 A13 1.89634 0.00274 -0.00146 0.01917 0.01753 1.91387 A14 1.86967 0.00370 -0.00417 0.02776 0.02336 1.89302 A15 1.89295 -0.00147 -0.00180 -0.00719 -0.00930 1.88365 A16 2.01116 0.00187 0.01049 0.01249 0.01465 2.02581 A17 2.19535 -0.00499 -0.00101 -0.01480 -0.02414 2.17121 A18 2.05988 0.00378 -0.00351 0.03764 0.02579 2.08567 A19 2.11523 0.00138 0.00212 0.00760 0.00972 2.12495 A20 2.10971 0.00258 0.00156 0.01566 0.01722 2.12693 A21 2.05824 -0.00396 -0.00368 -0.02326 -0.02695 2.03129 A22 2.11291 0.00265 0.00189 0.01671 0.01804 2.13096 A23 2.10817 0.00167 0.00140 0.01066 0.01151 2.11968 A24 2.06085 -0.00423 -0.00342 -0.02434 -0.02831 2.03254 D1 -1.14291 -0.00025 -0.00244 0.00231 -0.00033 -1.14324 D2 0.98651 -0.00089 0.00112 -0.01872 -0.01764 0.96887 D3 3.03662 0.00096 -0.00338 -0.00036 -0.00353 3.03309 D4 1.99679 -0.00029 -0.00263 0.00033 -0.00249 1.99430 D5 -2.15698 -0.00093 0.00093 -0.02071 -0.01980 -2.17677 D6 -0.10687 0.00092 -0.00358 -0.00234 -0.00569 -0.11256 D7 -3.13117 -0.00024 0.00106 -0.00831 -0.00724 -3.13841 D8 0.00988 -0.00005 0.00101 -0.00206 -0.00104 0.00884 D9 0.00851 -0.00028 0.00087 -0.01035 -0.00950 -0.00099 D10 -3.13363 -0.00009 0.00081 -0.00409 -0.00330 -3.13693 D11 1.19206 -0.00102 0.00306 -0.03576 -0.03265 1.15941 D12 -2.96459 -0.00079 0.00633 -0.03222 -0.02585 -2.99045 D13 -0.90452 -0.00155 0.00283 -0.04248 -0.03972 -0.94424 D14 -0.94840 -0.00005 -0.00163 -0.01504 -0.01665 -0.96506 D15 1.17813 0.00018 0.00164 -0.01150 -0.00986 1.16827 D16 -3.04499 -0.00058 -0.00186 -0.02176 -0.02372 -3.06871 D17 -3.01025 0.00105 0.00168 -0.00041 0.00133 -3.00892 D18 -0.88372 0.00128 0.00495 0.00312 0.00812 -0.87559 D19 1.17635 0.00052 0.00146 -0.00714 -0.00574 1.17061 D20 -0.77074 0.00173 0.00837 0.02100 0.02939 -0.74134 D21 2.57176 -0.00267 -0.01318 -0.19256 -0.20560 2.36616 D22 -2.89745 0.00215 0.00507 0.02562 0.03081 -2.86664 D23 0.44504 -0.00225 -0.01647 -0.18795 -0.20418 0.24086 D24 1.34406 0.00048 0.01044 0.00928 0.01939 1.36346 D25 -1.59663 -0.00392 -0.01111 -0.20429 -0.21560 -1.81223 D26 -0.21394 0.00547 0.02425 0.20501 0.22923 0.01529 D27 2.98246 0.00361 0.02983 0.13949 0.16929 -3.13144 D28 3.13359 0.00119 -0.00081 -0.01111 -0.01190 3.12169 D29 0.04680 -0.00067 0.00477 -0.07663 -0.07183 -0.02503 Item Value Threshold Converged? Maximum Force 0.007987 0.000450 NO RMS Force 0.002907 0.000300 NO Maximum Displacement 0.245979 0.001800 NO RMS Displacement 0.081630 0.001200 NO Predicted change in Energy=-3.773962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395488 -0.419163 -1.719446 2 6 0 1.397495 -0.733418 -0.632627 3 1 0 0.298261 -1.148235 -2.505040 4 6 0 0.994304 -1.974569 0.198860 5 1 0 2.374119 -0.913254 -1.072380 6 1 0 1.483863 0.117178 0.034822 7 6 0 1.021328 -3.259579 -0.596105 8 1 0 1.662419 -2.057939 1.050669 9 1 0 -0.012760 -1.825331 0.577259 10 1 0 0.612515 -3.209104 -1.591972 11 6 0 -0.346502 0.668897 -1.749871 12 1 0 -1.049017 0.851486 -2.540425 13 1 0 -0.277937 1.423851 -0.988064 14 6 0 1.536162 -4.391711 -0.163060 15 1 0 1.971202 -4.483960 0.815839 16 1 0 1.538070 -5.275021 -0.772186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511274 0.000000 3 H 1.076177 2.210502 0.000000 4 C 2.541213 1.547382 2.911765 0.000000 5 H 2.139580 1.086057 2.533164 2.155535 0.000000 6 H 2.132998 1.084648 3.075357 2.154527 1.755062 7 C 3.117937 2.554276 2.936773 1.511274 2.749932 8 H 3.458936 2.158246 3.915553 1.085775 2.514788 9 H 2.723752 2.155207 3.171081 1.086110 3.041445 10 H 2.801271 2.768674 2.275880 2.208374 2.940094 11 C 1.317327 2.501249 2.070741 3.547284 3.219313 12 H 2.091686 3.483825 2.411492 4.434572 4.121568 13 H 2.094068 2.754491 3.041191 3.817937 3.535898 14 C 4.416402 3.690912 4.187769 2.503432 3.691707 15 H 5.043126 4.061251 4.995401 2.762614 4.059268 16 H 5.077612 4.545921 4.644381 3.483044 4.451304 6 7 8 9 10 6 H 0.000000 7 C 3.466194 0.000000 8 H 2.407273 2.137007 0.000000 9 H 2.511465 2.122072 1.756260 0.000000 10 H 3.803927 1.077695 3.067740 2.647897 0.000000 11 C 2.615293 4.316835 4.394818 3.427549 3.997942 12 H 3.685999 4.996756 5.358413 4.237821 4.488724 13 H 2.420254 4.876089 4.477084 3.616315 4.756247 14 C 4.513533 1.316930 2.633547 3.087643 2.072070 15 H 4.692330 2.096415 2.456842 3.325859 3.044477 16 H 5.452524 2.088069 3.699713 4.015774 2.407637 11 12 13 14 15 11 C 0.000000 12 H 1.073239 0.000000 13 H 1.074712 1.825373 0.000000 14 C 5.627801 6.310795 6.147548 0.000000 15 H 6.205365 6.989508 6.573806 1.075180 0.000000 16 H 6.311707 6.881408 6.944017 1.072975 1.826254 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 1.564175 -0.444393 0.238605 2 6 0 0.654909 0.733361 0.503329 3 1 0 1.173005 -1.415512 0.487748 4 6 0 -0.608811 0.713823 -0.389431 5 1 0 0.344079 0.732563 1.543955 6 1 0 1.195690 1.655050 0.317571 7 6 0 -1.537003 -0.439102 -0.084189 8 1 0 -1.139814 1.652796 -0.265849 9 1 0 -0.298034 0.639651 -1.427482 10 1 0 -1.066674 -1.394051 0.084010 11 6 0 2.774746 -0.344856 -0.271258 12 1 0 3.386820 -1.208982 -0.445882 13 1 0 3.204993 0.605361 -0.530064 14 6 0 -2.845455 -0.333190 0.020884 15 1 0 -3.356032 0.602426 -0.120348 16 1 0 -3.459396 -1.183161 0.248699 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9831558 1.5812666 1.4787262 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 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 215.5779038341 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=4687201. SCF Done: E(RHF) = -231.690118406 A.U. after 13 cycles Convg = 0.1733D-08 -V/T = 2.0018 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 -0.000037267 0.002154796 0.000669153 2 6 0.000191937 0.000159087 -0.001549602 3 1 0.000186820 0.000858777 0.000172570 4 6 -0.003449894 -0.002629568 0.001986326 5 1 0.000089513 0.000340413 0.000068545 6 1 0.000199445 0.000230307 -0.000801337 7 6 0.006412939 0.000726840 -0.002011168 8 1 -0.001351242 -0.001155049 -0.000231533 9 1 0.000173596 0.002372797 0.000758714 10 1 -0.001588916 -0.001615701 0.002768510 11 6 0.000610719 -0.001378610 -0.000505417 12 1 -0.000392553 0.000070387 0.000160710 13 1 0.000050738 -0.000016224 -0.000161401 14 6 -0.001129296 0.000412014 -0.001140757 15 1 -0.000002347 0.000247412 -0.000562366 16 1 0.000035809 -0.000777678 0.000379052 ------------------------------------------------------------------- Cartesian Forces: Max 0.006412939 RMS 0.001489882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003220662 RMS 0.000902060 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 Update second derivatives using D2CorX and points 2 3 DE= -2.80D-03 DEPred=-3.77D-03 R= 7.43D-01 SS= 1.41D+00 RLast= 4.86D-01 DXNew= 8.4853D-01 1.4579D+00 Trust test= 7.43D-01 RLast= 4.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00243 0.01248 0.01863 Eigenvalues --- 0.02662 0.02681 0.02715 0.03039 0.04046 Eigenvalues --- 0.04092 0.05309 0.05344 0.09203 0.09297 Eigenvalues --- 0.12670 0.12933 0.14705 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16351 0.20697 0.21998 Eigenvalues --- 0.22039 0.24171 0.27631 0.28520 0.30708 Eigenvalues --- 0.36675 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37581 Eigenvalues --- 0.53918 0.56082 RFO step: Lambda=-1.36960282D-03 EMin= 2.24291258D-03 Quartic linear search produced a step of -0.09803. Iteration 1 RMS(Cart)= 0.09282967 RMS(Int)= 0.00709858 Iteration 2 RMS(Cart)= 0.00983508 RMS(Int)= 0.00013929 Iteration 3 RMS(Cart)= 0.00009530 RMS(Int)= 0.00010754 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85589 -0.00017 0.00212 -0.00553 -0.00342 2.85248 R2 2.03368 -0.00072 -0.00090 0.00047 -0.00043 2.03325 R3 2.48939 -0.00123 -0.00040 -0.00069 -0.00110 2.48829 R4 2.92413 0.00322 0.00267 0.00321 0.00588 2.93001 R5 2.05235 0.00000 -0.00037 0.00078 0.00041 2.05276 R6 2.04969 -0.00030 -0.00045 0.00029 -0.00016 2.04953 R7 2.85589 0.00122 0.00298 -0.00340 -0.00042 2.85547 R8 2.05182 -0.00092 -0.00006 -0.00216 -0.00222 2.04960 R9 2.05245 0.00043 -0.00071 0.00264 0.00193 2.05438 R10 2.03655 -0.00203 -0.00057 -0.00344 -0.00401 2.03254 R11 2.48864 -0.00076 -0.00061 0.00059 -0.00002 2.48862 R12 2.02813 0.00015 -0.00007 0.00050 0.00043 2.02855 R13 2.03091 -0.00012 -0.00042 0.00072 0.00029 2.03121 R14 2.03180 -0.00053 -0.00027 -0.00063 -0.00090 2.03089 R15 2.02763 0.00043 -0.00013 0.00130 0.00117 2.02880 A1 2.03084 -0.00009 0.00267 -0.00630 -0.00363 2.02721 A2 2.16737 0.00075 -0.00191 0.00741 0.00550 2.17287 A3 2.08497 -0.00066 -0.00075 -0.00112 -0.00187 2.08309 A4 1.96109 0.00189 0.00219 0.00320 0.00538 1.96647 A5 1.91714 -0.00036 0.00000 0.00164 0.00163 1.91877 A6 1.90949 -0.00120 -0.00430 0.00162 -0.00268 1.90681 A7 1.89554 -0.00031 0.00016 0.00254 0.00269 1.89824 A8 1.89558 -0.00006 0.00100 -0.00239 -0.00141 1.89417 A9 1.88327 -0.00002 0.00093 -0.00710 -0.00614 1.87713 A10 1.97653 0.00006 0.00258 -0.00509 -0.00259 1.97394 A11 1.89950 0.00079 -0.00028 -0.00097 -0.00133 1.89817 A12 1.89505 -0.00124 0.00075 -0.00438 -0.00373 1.89131 A13 1.91387 -0.00141 -0.00172 -0.01079 -0.01250 1.90137 A14 1.89302 0.00216 -0.00229 0.02969 0.02743 1.92046 A15 1.88365 -0.00039 0.00091 -0.00863 -0.00764 1.87601 A16 2.02581 0.00052 -0.00144 0.00524 0.00429 2.03010 A17 2.17121 0.00074 0.00237 -0.00331 -0.00046 2.17076 A18 2.08567 -0.00122 -0.00253 -0.00134 -0.00338 2.08229 A19 2.12495 0.00029 -0.00095 0.00384 0.00288 2.12783 A20 2.12693 -0.00011 -0.00169 0.00345 0.00176 2.12869 A21 2.03129 -0.00018 0.00264 -0.00727 -0.00463 2.02666 A22 2.13096 -0.00065 -0.00177 0.00060 -0.00114 2.12982 A23 2.11968 0.00102 -0.00113 0.00814 0.00704 2.12672 A24 2.03254 -0.00037 0.00278 -0.00881 -0.00600 2.02654 D1 -1.14324 -0.00024 0.00003 -0.04028 -0.04024 -1.18348 D2 0.96887 0.00038 0.00173 -0.03376 -0.03202 0.93685 D3 3.03309 -0.00058 0.00035 -0.04046 -0.04013 2.99296 D4 1.99430 -0.00025 0.00024 -0.04186 -0.04161 1.95268 D5 -2.17677 0.00036 0.00194 -0.03535 -0.03340 -2.21017 D6 -0.11256 -0.00059 0.00056 -0.04205 -0.04150 -0.15406 D7 -3.13841 0.00029 0.00071 0.00755 0.00826 -3.13014 D8 0.00884 0.00011 0.00010 0.00328 0.00338 0.01222 D9 -0.00099 0.00028 0.00093 0.00591 0.00684 0.00586 D10 -3.13693 0.00009 0.00032 0.00163 0.00196 -3.13497 D11 1.15941 0.00148 0.00320 0.04815 0.05134 1.21076 D12 -2.99045 0.00030 0.00253 0.03021 0.03274 -2.95770 D13 -0.94424 -0.00042 0.00389 0.01695 0.02087 -0.92337 D14 -0.96506 0.00093 0.00163 0.04225 0.04386 -0.92120 D15 1.16827 -0.00026 0.00097 0.02430 0.02526 1.19353 D16 -3.06871 -0.00098 0.00233 0.01104 0.01339 -3.05532 D17 -3.00892 0.00115 -0.00013 0.05061 0.05046 -2.95846 D18 -0.87559 -0.00004 -0.00080 0.03267 0.03186 -0.84373 D19 1.17061 -0.00076 0.00056 0.01940 0.01999 1.19060 D20 -0.74134 -0.00141 -0.00288 -0.23388 -0.23678 -0.97812 D21 2.36616 -0.00010 0.02016 -0.21361 -0.19347 2.17269 D22 -2.86664 -0.00144 -0.00302 -0.22130 -0.22440 -3.09104 D23 0.24086 -0.00014 0.02002 -0.20104 -0.18109 0.05977 D24 1.36346 -0.00143 -0.00190 -0.22200 -0.22382 1.13964 D25 -1.81223 -0.00013 0.02114 -0.20174 -0.18051 -1.99273 D26 0.01529 -0.00092 -0.02247 0.00925 -0.01322 0.00207 D27 -3.13144 -0.00096 -0.01660 -0.00735 -0.02394 3.12781 D28 3.12169 0.00045 0.00117 0.03028 0.03144 -3.13005 D29 -0.02503 0.00042 0.00704 0.01368 0.02072 -0.00431 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.388337 0.001800 NO RMS Displacement 0.098843 0.001200 NO Predicted change in Energy=-9.178869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415225 -0.405410 -1.730217 2 6 0 1.386236 -0.766697 -0.632447 3 1 0 0.323409 -1.114336 -2.534368 4 6 0 0.918808 -1.987829 0.200844 5 1 0 2.361222 -0.986635 -1.057907 6 1 0 1.503874 0.080727 0.034120 7 6 0 0.963159 -3.285225 -0.572508 8 1 0 1.554317 -2.077268 1.075193 9 1 0 -0.092757 -1.796996 0.550370 10 1 0 0.408802 -3.310321 -1.493876 11 6 0 -0.308406 0.694423 -1.753593 12 1 0 -0.994994 0.905167 -2.551409 13 1 0 -0.245623 1.433531 -0.975699 14 6 0 1.617627 -4.360122 -0.184510 15 1 0 2.176701 -4.386871 0.732935 16 1 0 1.611410 -5.266008 -0.760652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509466 0.000000 3 H 1.075948 2.206299 0.000000 4 C 2.546889 1.550493 2.932384 0.000000 5 H 2.139329 1.086272 2.519708 2.160417 0.000000 6 H 2.129406 1.084563 3.069007 2.156159 1.751237 7 C 3.151802 2.554520 2.995152 1.511052 2.733809 8 H 3.458752 2.159139 3.933358 1.084600 2.527981 9 H 2.719492 2.155921 3.186664 1.087129 3.043888 10 H 2.914516 2.857877 2.431515 2.209336 3.066192 11 C 1.316746 2.502728 2.068915 3.538411 3.230611 12 H 2.093008 3.485369 2.411818 4.427975 4.132027 13 H 2.094689 2.760758 3.040538 3.800771 3.558034 14 C 4.413018 3.628622 4.210933 2.502922 3.563169 15 H 5.002194 3.949021 4.981912 2.760582 3.847436 16 H 5.098659 4.506766 4.694826 3.485775 4.354722 6 7 8 9 10 6 H 0.000000 7 C 3.462658 0.000000 8 H 2.396522 2.126864 0.000000 9 H 2.518251 2.142578 1.751241 0.000000 10 H 3.877262 1.075574 3.071277 2.592423 0.000000 11 C 2.618567 4.341593 4.376532 3.400282 4.076740 12 H 3.689037 5.030884 5.342859 4.211502 4.567204 13 H 2.431162 4.887778 4.446532 3.576110 4.816732 14 C 4.447683 1.316919 2.608119 3.167819 2.068279 15 H 4.571703 2.095350 2.416354 3.448365 3.040249 16 H 5.406551 2.092636 3.679898 4.081299 2.410103 11 12 13 14 15 11 C 0.000000 12 H 1.073465 0.000000 13 H 1.074868 1.823071 0.000000 14 C 5.632055 6.336502 6.137108 0.000000 15 H 6.178844 6.989436 6.531781 1.074703 0.000000 16 H 6.340217 6.934230 6.955475 1.073594 1.822975 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 1.573452 -0.442777 0.255803 2 6 0 0.626382 0.705443 0.507073 3 1 0 1.204443 -1.423768 0.499021 4 6 0 -0.599248 0.687926 -0.442429 5 1 0 0.273253 0.676415 1.533934 6 1 0 1.155535 1.642116 0.369533 7 6 0 -1.550602 -0.451909 -0.161397 8 1 0 -1.133673 1.626079 -0.339402 9 1 0 -0.238543 0.628160 -1.466231 10 1 0 -1.129200 -1.441244 -0.183673 11 6 0 2.788152 -0.313658 -0.235779 12 1 0 3.423918 -1.161367 -0.407590 13 1 0 3.201025 0.646255 -0.487660 14 6 0 -2.834336 -0.303623 0.092204 15 1 0 -3.302886 0.663297 0.114842 16 1 0 -3.476674 -1.144348 0.274380 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1028570 1.5745241 1.4830127 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 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 215.4931151592 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=4687201. SCF Done: E(RHF) = -231.691058438 A.U. after 13 cycles Convg = 0.1636D-08 -V/T = 2.0018 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 -0.000292268 0.000019918 -0.000613353 2 6 0.001450865 0.001743980 -0.000319241 3 1 -0.000018632 0.000023187 -0.000002897 4 6 -0.000362241 -0.001545079 0.001524160 5 1 -0.000481765 -0.000328080 0.000178525 6 1 -0.000193484 0.000362866 -0.000194990 7 6 -0.000162615 -0.000035476 0.000592436 8 1 -0.000030111 -0.000135654 0.000327655 9 1 0.000457379 -0.000334142 -0.001133861 10 1 -0.000551257 0.000139652 0.000131085 11 6 -0.000120486 -0.000207246 0.000254528 12 1 0.000094892 -0.000237839 -0.000118819 13 1 0.000312369 -0.000197569 0.000039837 14 6 -0.000621189 -0.000100240 -0.000112681 15 1 0.000228528 0.000495497 -0.000175587 16 1 0.000290015 0.000336224 -0.000376797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743980 RMS 0.000559025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001572548 RMS 0.000446502 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 3 4 DE= -9.40D-04 DEPred=-9.18D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 5.32D-01 DXNew= 1.4270D+00 1.5949D+00 Trust test= 1.02D+00 RLast= 5.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00146 0.00237 0.00290 0.01249 0.01902 Eigenvalues --- 0.02679 0.02686 0.02709 0.03062 0.04004 Eigenvalues --- 0.04531 0.05332 0.05623 0.09251 0.09310 Eigenvalues --- 0.12849 0.13292 0.14739 0.15972 0.16000 Eigenvalues --- 0.16000 0.16021 0.16381 0.20699 0.21841 Eigenvalues --- 0.22008 0.24620 0.27745 0.28643 0.30509 Eigenvalues --- 0.36635 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37395 0.37986 Eigenvalues --- 0.53920 0.55766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.50196963D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36016 -0.36016 Iteration 1 RMS(Cart)= 0.12644559 RMS(Int)= 0.03369707 Iteration 2 RMS(Cart)= 0.05822181 RMS(Int)= 0.00183078 Iteration 3 RMS(Cart)= 0.00259152 RMS(Int)= 0.00004865 Iteration 4 RMS(Cart)= 0.00000337 RMS(Int)= 0.00004857 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004857 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85248 0.00019 -0.00123 0.00012 -0.00111 2.85137 R2 2.03325 -0.00001 -0.00016 -0.00018 -0.00033 2.03291 R3 2.48829 -0.00070 -0.00040 -0.00290 -0.00330 2.48499 R4 2.93001 0.00157 0.00212 0.00933 0.01145 2.94145 R5 2.05276 -0.00044 0.00015 -0.00124 -0.00109 2.05167 R6 2.04953 0.00014 -0.00006 0.00073 0.00067 2.05020 R7 2.85547 -0.00077 -0.00015 -0.00375 -0.00390 2.85158 R8 2.04960 0.00026 -0.00080 0.00088 0.00008 2.04968 R9 2.05438 -0.00085 0.00069 -0.00254 -0.00185 2.05253 R10 2.03254 0.00017 -0.00144 -0.00006 -0.00150 2.03104 R11 2.48862 -0.00084 -0.00001 -0.00313 -0.00314 2.48548 R12 2.02855 -0.00002 0.00015 0.00007 0.00022 2.02878 R13 2.03121 -0.00009 0.00011 -0.00026 -0.00015 2.03106 R14 2.03089 -0.00004 -0.00033 -0.00026 -0.00059 2.03030 R15 2.02880 -0.00008 0.00042 -0.00005 0.00037 2.02917 A1 2.02721 0.00015 -0.00131 0.00017 -0.00114 2.02607 A2 2.17287 -0.00024 0.00198 -0.00007 0.00190 2.17476 A3 2.08309 0.00009 -0.00068 -0.00013 -0.00082 2.08227 A4 1.96647 -0.00080 0.00194 -0.00414 -0.00223 1.96424 A5 1.91877 0.00020 0.00059 -0.00343 -0.00288 1.91589 A6 1.90681 0.00013 -0.00096 0.00181 0.00085 1.90766 A7 1.89824 -0.00013 0.00097 -0.00572 -0.00477 1.89347 A8 1.89417 0.00061 -0.00051 0.00863 0.00813 1.90230 A9 1.87713 0.00004 -0.00221 0.00334 0.00114 1.87827 A10 1.97394 -0.00115 -0.00093 -0.00803 -0.00899 1.96495 A11 1.89817 0.00025 -0.00048 0.00545 0.00496 1.90312 A12 1.89131 0.00051 -0.00134 -0.00152 -0.00291 1.88841 A13 1.90137 0.00069 -0.00450 0.00707 0.00258 1.90394 A14 1.92046 -0.00031 0.00988 -0.00745 0.00240 1.92285 A15 1.87601 0.00005 -0.00275 0.00523 0.00250 1.87851 A16 2.03010 -0.00051 0.00155 -0.00234 -0.00090 2.02921 A17 2.17076 0.00039 -0.00016 0.00223 0.00197 2.17272 A18 2.08229 0.00012 -0.00122 0.00019 -0.00113 2.08116 A19 2.12783 -0.00015 0.00104 -0.00060 0.00044 2.12827 A20 2.12869 -0.00027 0.00064 -0.00201 -0.00138 2.12732 A21 2.02666 0.00042 -0.00167 0.00260 0.00093 2.02759 A22 2.12982 -0.00035 -0.00041 -0.00299 -0.00359 2.12623 A23 2.12672 -0.00006 0.00254 0.00100 0.00334 2.13006 A24 2.02654 0.00042 -0.00216 0.00252 0.00016 2.02670 D1 -1.18348 0.00031 -0.01449 -0.00310 -0.01760 -1.20108 D2 0.93685 -0.00026 -0.01153 -0.01570 -0.02723 0.90962 D3 2.99296 -0.00003 -0.01445 -0.01257 -0.02703 2.96593 D4 1.95268 0.00024 -0.01499 -0.01027 -0.02526 1.92743 D5 -2.21017 -0.00033 -0.01203 -0.02286 -0.03488 -2.24505 D6 -0.15406 -0.00009 -0.01495 -0.01974 -0.03468 -0.18875 D7 -3.13014 0.00002 0.00298 0.00451 0.00748 -3.12266 D8 0.01222 0.00013 0.00122 0.00933 0.01054 0.02276 D9 0.00586 -0.00005 0.00246 -0.00287 -0.00040 0.00545 D10 -3.13497 0.00007 0.00071 0.00195 0.00266 -3.13231 D11 1.21076 -0.00068 0.01849 -0.10530 -0.08679 1.12396 D12 -2.95770 -0.00037 0.01179 -0.09774 -0.08595 -3.04366 D13 -0.92337 0.00011 0.00752 -0.08941 -0.08190 -1.00527 D14 -0.92120 -0.00030 0.01580 -0.09414 -0.07834 -0.99954 D15 1.19353 0.00000 0.00910 -0.08658 -0.07750 1.11603 D16 -3.05532 0.00048 0.00482 -0.07825 -0.07345 -3.12877 D17 -2.95846 -0.00061 0.01818 -0.09972 -0.08153 -3.03999 D18 -0.84373 -0.00030 0.01148 -0.09217 -0.08069 -0.92443 D19 1.19060 0.00018 0.00720 -0.08384 -0.07664 1.11396 D20 -0.97812 -0.00019 -0.08528 -0.22124 -0.30654 -1.28467 D21 2.17269 -0.00040 -0.06968 -0.23126 -0.30093 1.87176 D22 -3.09104 -0.00024 -0.08082 -0.22787 -0.30872 2.88342 D23 0.05977 -0.00045 -0.06522 -0.23789 -0.30312 -0.24334 D24 1.13964 -0.00054 -0.08061 -0.23408 -0.31468 0.82495 D25 -1.99273 -0.00075 -0.06501 -0.24410 -0.30908 -2.30181 D26 0.00207 -0.00026 -0.00476 -0.01283 -0.01757 -0.01550 D27 3.12781 0.00056 -0.00862 0.02908 0.02047 -3.13491 D28 -3.13005 -0.00047 0.01132 -0.02311 -0.01181 3.14133 D29 -0.00431 0.00035 0.00746 0.01879 0.02623 0.02192 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.668691 0.001800 NO RMS Displacement 0.179201 0.001200 NO Predicted change in Energy=-5.064239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484722 -0.451108 -1.725185 2 6 0 1.385023 -0.784197 -0.561043 3 1 0 0.449296 -1.176800 -2.518533 4 6 0 0.854017 -1.981067 0.280612 5 1 0 2.377880 -1.032016 -0.923747 6 1 0 1.477574 0.085441 0.080990 7 6 0 0.826817 -3.271895 -0.500459 8 1 0 1.485550 -2.107776 1.153287 9 1 0 -0.144182 -1.733627 0.630032 10 1 0 0.054946 -3.362402 -1.242868 11 6 0 -0.248114 0.637059 -1.815047 12 1 0 -0.887757 0.823129 -2.656957 13 1 0 -0.238216 1.392910 -1.051005 14 6 0 1.662044 -4.271194 -0.316871 15 1 0 2.448766 -4.225145 0.413378 16 1 0 1.610646 -5.171183 -0.900311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508879 0.000000 3 H 1.075772 2.204878 0.000000 4 C 2.549583 1.556550 2.940384 0.000000 5 H 2.136306 1.085695 2.506739 2.161791 0.000000 6 H 2.129767 1.084917 3.067267 2.167747 1.751787 7 C 3.094159 2.550275 2.933354 1.508989 2.757177 8 H 3.468690 2.168155 3.927188 1.084644 2.503515 9 H 2.754528 2.158366 3.252035 1.086150 3.044222 10 H 2.982108 2.980122 2.561189 2.206262 3.305837 11 C 1.315002 2.501925 2.066726 3.530023 3.236676 12 H 2.091788 3.484520 2.409686 4.418891 4.136419 13 H 2.092262 2.759486 3.038046 3.788126 3.569372 14 C 4.238218 3.506495 3.986646 2.500915 3.372387 15 H 4.761752 3.731108 4.678289 2.756218 3.462514 16 H 4.922117 4.405866 4.463460 3.484811 4.209739 6 7 8 9 10 6 H 0.000000 7 C 3.468901 0.000000 8 H 2.441329 2.126965 0.000000 9 H 2.498109 2.141756 1.752088 0.000000 10 H 3.957789 1.074778 3.059784 2.490043 0.000000 11 C 2.622449 4.261870 4.398945 3.407251 4.051533 12 H 3.692604 4.935531 5.361040 4.230153 4.517411 13 H 2.436149 4.816410 4.481638 3.551051 4.768202 14 C 4.378652 1.315259 2.621620 3.255507 2.065463 15 H 4.431123 2.091531 2.441004 3.602497 3.036092 16 H 5.349090 2.093219 3.690173 4.151887 2.410236 11 12 13 14 15 11 C 0.000000 12 H 1.073582 0.000000 13 H 1.074788 1.823633 0.000000 14 C 5.475781 6.158702 6.019303 0.000000 15 H 5.989997 6.785603 6.397408 1.074391 0.000000 16 H 6.166636 6.727525 6.821167 1.073790 1.822968 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 -1.512949 -0.439574 -0.291959 2 6 0 -0.593820 0.740398 -0.490917 3 1 0 -1.109650 -1.402425 -0.551866 4 6 0 0.599572 0.742389 0.508412 5 1 0 -0.196729 0.730371 -1.501339 6 1 0 -1.158034 1.659001 -0.368953 7 6 0 1.521644 -0.435892 0.312235 8 1 0 1.164608 1.659698 0.382990 9 1 0 0.197196 0.739196 1.517275 10 1 0 1.153669 -1.388669 0.646836 11 6 0 -2.737537 -0.360964 0.180730 12 1 0 -3.349246 -1.232018 0.320921 13 1 0 -3.184545 0.579875 0.445639 14 6 0 2.723857 -0.360924 -0.215942 15 1 0 3.132659 0.569643 -0.564140 16 1 0 3.345465 -1.227270 -0.342718 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9774569 1.6498329 1.5500085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3885728649 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=4687201. SCF Done: E(RHF) = -231.691423115 A.U. after 12 cycles Convg = 0.5521D-08 -V/T = 2.0017 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 -0.000172393 -0.002333624 -0.000585885 2 6 0.001337547 0.000646797 0.000285240 3 1 0.000266527 -0.000395736 0.000166026 4 6 0.000406735 0.001400345 0.000468442 5 1 -0.000327434 -0.000620436 0.000152050 6 1 -0.000410057 -0.000379171 0.000456060 7 6 -0.003202695 -0.000764960 0.000640584 8 1 0.000639126 0.000915813 -0.000253789 9 1 0.000390407 -0.000756056 -0.000722175 10 1 -0.000347104 0.000740401 -0.000973051 11 6 -0.000967849 0.002008162 0.000269279 12 1 0.000293652 -0.000083665 -0.000099122 13 1 -0.000094785 -0.000074453 0.000180640 14 6 0.003021398 -0.000195130 -0.001235489 15 1 -0.000357792 -0.000391285 0.001086657 16 1 -0.000475283 0.000282998 0.000164534 ------------------------------------------------------------------- Cartesian Forces: Max 0.003202695 RMS 0.000966628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001935488 RMS 0.000582412 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 4 5 DE= -3.65D-04 DEPred=-5.06D-04 R= 7.20D-01 SS= 1.41D+00 RLast= 7.95D-01 DXNew= 2.4000D+00 2.3840D+00 Trust test= 7.20D-01 RLast= 7.95D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00167 0.00239 0.00290 0.01253 0.01920 Eigenvalues --- 0.02680 0.02686 0.03000 0.03072 0.04033 Eigenvalues --- 0.04511 0.05338 0.05544 0.09195 0.09344 Eigenvalues --- 0.12828 0.13253 0.14699 0.15974 0.16000 Eigenvalues --- 0.16001 0.16053 0.16427 0.20692 0.21913 Eigenvalues --- 0.22026 0.24354 0.27858 0.28789 0.30654 Eigenvalues --- 0.36620 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37253 0.37384 0.37915 Eigenvalues --- 0.53931 0.56811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.45799914D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82060 -0.00712 0.18652 Iteration 1 RMS(Cart)= 0.03306886 RMS(Int)= 0.00073853 Iteration 2 RMS(Cart)= 0.00088819 RMS(Int)= 0.00003654 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003654 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85137 0.00026 0.00084 0.00081 0.00165 2.85302 R2 2.03291 0.00014 0.00014 -0.00030 -0.00016 2.03275 R3 2.48499 0.00194 0.00080 0.00216 0.00296 2.48795 R4 2.94145 -0.00142 -0.00315 -0.00031 -0.00346 2.93799 R5 2.05167 -0.00021 0.00012 -0.00058 -0.00046 2.05121 R6 2.05020 -0.00007 -0.00009 -0.00036 -0.00045 2.04975 R7 2.85158 0.00047 0.00078 0.00252 0.00330 2.85488 R8 2.04968 0.00006 0.00040 -0.00046 -0.00006 2.04962 R9 2.05253 -0.00076 -0.00003 -0.00161 -0.00164 2.05089 R10 2.03104 0.00086 0.00102 0.00042 0.00144 2.03248 R11 2.48548 0.00162 0.00057 0.00188 0.00245 2.48793 R12 2.02878 -0.00011 -0.00012 -0.00014 -0.00026 2.02851 R13 2.03106 0.00008 -0.00003 0.00002 0.00000 2.03105 R14 2.03030 0.00046 0.00027 0.00060 0.00087 2.03118 R15 2.02917 -0.00030 -0.00028 -0.00039 -0.00067 2.02849 A1 2.02607 -0.00023 0.00088 -0.00123 -0.00036 2.02571 A2 2.17476 -0.00051 -0.00137 -0.00119 -0.00257 2.17220 A3 2.08227 0.00075 0.00050 0.00249 0.00298 2.08526 A4 1.96424 -0.00105 -0.00060 -0.00249 -0.00309 1.96115 A5 1.91589 0.00045 0.00021 0.00194 0.00214 1.91803 A6 1.90766 0.00068 0.00035 0.00115 0.00150 1.90915 A7 1.89347 -0.00010 0.00035 -0.00258 -0.00222 1.89124 A8 1.90230 -0.00015 -0.00120 -0.00169 -0.00288 1.89942 A9 1.87827 0.00022 0.00094 0.00391 0.00485 1.88312 A10 1.96495 -0.00071 0.00210 -0.00339 -0.00129 1.96365 A11 1.90312 -0.00067 -0.00064 -0.00394 -0.00456 1.89856 A12 1.88841 0.00061 0.00122 0.00028 0.00148 1.88989 A13 1.90394 0.00110 0.00187 0.00393 0.00581 1.90975 A14 1.92285 -0.00052 -0.00555 0.00019 -0.00537 1.91749 A15 1.87851 0.00023 0.00098 0.00315 0.00413 1.88264 A16 2.02921 -0.00029 -0.00064 -0.00106 -0.00170 2.02750 A17 2.17272 -0.00055 -0.00027 -0.00090 -0.00117 2.17155 A18 2.08116 0.00085 0.00083 0.00212 0.00295 2.08411 A19 2.12827 -0.00022 -0.00062 -0.00076 -0.00138 2.12689 A20 2.12732 0.00004 -0.00008 -0.00029 -0.00037 2.12694 A21 2.02759 0.00018 0.00070 0.00105 0.00175 2.02934 A22 2.12623 0.00024 0.00086 -0.00002 0.00066 2.12689 A23 2.13006 -0.00051 -0.00191 -0.00085 -0.00293 2.12713 A24 2.02670 0.00029 0.00109 0.00145 0.00237 2.02908 D1 -1.20108 -0.00002 0.01066 -0.02166 -0.01099 -1.21207 D2 0.90962 -0.00054 0.01086 -0.02524 -0.01438 0.89524 D3 2.96593 0.00039 0.01233 -0.01868 -0.00634 2.95959 D4 1.92743 0.00009 0.01229 -0.01570 -0.00341 1.92402 D5 -2.24505 -0.00043 0.01249 -0.01928 -0.00680 -2.25186 D6 -0.18875 0.00050 0.01396 -0.01272 0.00124 -0.18750 D7 -3.12266 -0.00025 -0.00288 -0.00594 -0.00883 -3.13149 D8 0.02276 -0.00021 -0.00252 -0.00663 -0.00916 0.01360 D9 0.00545 -0.00015 -0.00120 0.00017 -0.00103 0.00442 D10 -3.13231 -0.00011 -0.00084 -0.00052 -0.00136 -3.13367 D11 1.12396 -0.00053 0.00599 -0.00319 0.00280 1.12677 D12 -3.04366 -0.00007 0.00931 -0.00318 0.00614 -3.03752 D13 -1.00527 0.00017 0.01080 -0.00142 0.00938 -0.99589 D14 -0.99954 -0.00034 0.00587 -0.00223 0.00364 -0.99590 D15 1.11603 0.00012 0.00919 -0.00222 0.00697 1.12300 D16 -3.12877 0.00036 0.01068 -0.00047 0.01021 -3.11856 D17 -3.03999 -0.00046 0.00522 -0.00454 0.00068 -3.03931 D18 -0.92443 0.00000 0.00853 -0.00453 0.00401 -0.92042 D19 1.11396 0.00024 0.01002 -0.00277 0.00725 1.12121 D20 -1.28467 0.00031 0.09916 -0.03081 0.06833 -1.21633 D21 1.87176 -0.00033 0.09007 -0.04291 0.04715 1.91891 D22 2.88342 0.00086 0.09724 -0.02632 0.07092 2.95435 D23 -0.24334 0.00022 0.08816 -0.03842 0.04975 -0.19360 D24 0.82495 0.00024 0.09820 -0.03262 0.06559 0.89054 D25 -2.30181 -0.00041 0.08912 -0.04472 0.04441 -2.25740 D26 -0.01550 0.00129 0.00562 0.03113 0.03675 0.02125 D27 -3.13491 0.00008 0.00079 -0.00165 -0.00085 -3.13576 D28 3.14133 0.00063 -0.00375 0.01872 0.01497 -3.12689 D29 0.02192 -0.00058 -0.00857 -0.01406 -0.02263 -0.00071 Item Value Threshold Converged? Maximum Force 0.001935 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.122828 0.001800 NO RMS Displacement 0.033063 0.001200 NO Predicted change in Energy=-9.306366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476484 -0.448884 -1.726637 2 6 0 1.390671 -0.778575 -0.571252 3 1 0 0.444194 -1.169745 -2.524395 4 6 0 0.870236 -1.976824 0.271658 5 1 0 2.380373 -1.025755 -0.942202 6 1 0 1.483388 0.088828 0.073376 7 6 0 0.843952 -3.267654 -0.512810 8 1 0 1.508381 -2.095797 1.140563 9 1 0 -0.128679 -1.738014 0.622344 10 1 0 0.108552 -3.332456 -1.294969 11 6 0 -0.264310 0.636739 -1.804092 12 1 0 -0.907547 0.825180 -2.642551 13 1 0 -0.256386 1.385273 -1.032860 14 6 0 1.653614 -4.283940 -0.300851 15 1 0 2.393763 -4.266775 0.478376 16 1 0 1.602325 -5.181470 -0.887424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509752 0.000000 3 H 1.075686 2.205357 0.000000 4 C 2.546139 1.554718 2.941224 0.000000 5 H 2.138437 1.085454 2.504567 2.158356 0.000000 6 H 2.131440 1.084679 3.067954 2.163836 1.754502 7 C 3.090934 2.549085 2.933855 1.510736 2.751559 8 H 3.463809 2.163155 3.927084 1.084611 2.498654 9 H 2.746960 2.157225 3.248550 1.085284 3.041456 10 H 2.938826 2.947864 2.510271 2.207310 3.256759 11 C 1.316568 2.502393 2.069831 3.525144 3.240538 12 H 2.092290 3.484841 2.412652 4.416373 4.138546 13 H 2.093456 2.758282 3.040330 3.778193 3.574041 14 C 4.257483 3.525598 4.013111 2.502845 3.399306 15 H 4.807737 3.778287 4.733820 2.758214 3.538705 16 H 4.936513 4.419303 4.484961 3.485567 4.228276 6 7 8 9 10 6 H 0.000000 7 C 3.466765 0.000000 8 H 2.431481 2.132688 0.000000 9 H 2.497494 2.138781 1.754002 0.000000 10 H 3.932903 1.075539 3.069310 2.504917 0.000000 11 C 2.622888 4.259101 4.390920 3.397858 4.019047 12 H 3.692567 4.935062 5.355443 4.223285 4.487134 13 H 2.435435 4.809462 4.467216 3.537079 4.739077 14 C 4.392052 1.316555 2.624260 3.242005 2.069012 15 H 4.468119 2.093468 2.436296 3.574643 3.039720 16 H 5.358481 2.092404 3.693634 4.139222 2.411701 11 12 13 14 15 11 C 0.000000 12 H 1.073442 0.000000 13 H 1.074786 1.824506 0.000000 14 C 5.491016 6.176263 6.026933 0.000000 15 H 6.026563 6.823990 6.422832 1.074853 0.000000 16 H 6.178686 6.742386 6.826278 1.073432 1.824404 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 -1.517204 -0.439701 -0.291036 2 6 0 -0.598670 0.740854 -0.495819 3 1 0 -1.118912 -1.401210 -0.562997 4 6 0 0.597518 0.738987 0.497297 5 1 0 -0.203709 0.730566 -1.506814 6 1 0 -1.159608 1.660173 -0.366479 7 6 0 1.518369 -0.440819 0.291346 8 1 0 1.157149 1.659524 0.371582 9 1 0 0.201243 0.725540 1.507559 10 1 0 1.124060 -1.403558 0.564182 11 6 0 -2.738791 -0.357894 0.193099 12 1 0 -3.353483 -1.227210 0.329923 13 1 0 -3.177371 0.583334 0.470413 14 6 0 2.738407 -0.356409 -0.196197 15 1 0 3.176367 0.586458 -0.469148 16 1 0 3.356494 -1.223720 -0.330359 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0777291 1.6448716 1.5436301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3204369216 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=4687201. SCF Done: E(RHF) = -231.691519620 A.U. after 11 cycles Convg = 0.1604D-08 -V/T = 2.0018 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 0.000149916 0.000300101 -0.000390726 2 6 0.000033526 0.000104389 -0.000184800 3 1 0.000013071 -0.000099887 0.000034420 4 6 -0.000099191 -0.000347292 0.000138360 5 1 -0.000160979 -0.000029987 0.000002614 6 1 -0.000062448 -0.000093605 0.000086722 7 6 0.000252995 0.000116205 0.000163825 8 1 0.000103443 -0.000118781 -0.000058566 9 1 -0.000023604 -0.000068387 -0.000049572 10 1 -0.000112226 0.000327428 -0.000105476 11 6 0.000031167 -0.000179717 0.000123078 12 1 -0.000049385 -0.000056297 0.000038467 13 1 0.000068372 0.000007446 -0.000021097 14 6 -0.000535402 -0.000188278 0.000744014 15 1 0.000187537 0.000163622 -0.000256675 16 1 0.000203206 0.000163039 -0.000264588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744014 RMS 0.000203744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000643193 RMS 0.000154273 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -9.65D-05 DEPred=-9.31D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 1.55D-01 DXNew= 4.0094D+00 4.6449D-01 Trust test= 1.04D+00 RLast= 1.55D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00233 0.00288 0.01269 0.01859 Eigenvalues --- 0.02680 0.02685 0.02945 0.03595 0.04079 Eigenvalues --- 0.04495 0.05368 0.05389 0.09117 0.09275 Eigenvalues --- 0.12782 0.13006 0.14673 0.15935 0.15984 Eigenvalues --- 0.16000 0.16012 0.16258 0.20705 0.21925 Eigenvalues --- 0.22115 0.24197 0.27970 0.29295 0.30245 Eigenvalues --- 0.36599 0.37195 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37293 0.37391 0.37590 Eigenvalues --- 0.53940 0.56600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.91345702D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81821 0.20991 -0.14562 0.11750 Iteration 1 RMS(Cart)= 0.00764618 RMS(Int)= 0.00001764 Iteration 2 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85302 0.00003 0.00007 0.00016 0.00023 2.85325 R2 2.03275 0.00004 0.00007 -0.00008 -0.00001 2.03275 R3 2.48795 -0.00022 -0.00050 0.00048 -0.00003 2.48793 R4 2.93799 0.00014 0.00026 -0.00011 0.00015 2.93814 R5 2.05121 -0.00014 0.00000 -0.00030 -0.00030 2.05091 R6 2.04975 -0.00003 0.00012 -0.00028 -0.00016 2.04958 R7 2.85488 -0.00064 -0.00066 -0.00047 -0.00113 2.85375 R8 2.04962 0.00003 0.00027 -0.00034 -0.00007 2.04955 R9 2.05089 -0.00001 0.00002 -0.00008 -0.00006 2.05083 R10 2.03248 0.00013 0.00017 0.00007 0.00024 2.03272 R11 2.48793 -0.00016 -0.00053 0.00058 0.00005 2.48798 R12 2.02851 -0.00001 0.00000 -0.00004 -0.00004 2.02848 R13 2.03105 -0.00001 -0.00004 0.00002 -0.00002 2.03103 R14 2.03118 -0.00005 -0.00007 0.00001 -0.00006 2.03112 R15 2.02849 0.00000 0.00000 -0.00003 -0.00003 2.02846 A1 2.02571 -0.00004 0.00046 -0.00082 -0.00036 2.02535 A2 2.17220 -0.00008 -0.00013 -0.00031 -0.00044 2.17176 A3 2.08526 0.00013 -0.00035 0.00112 0.00077 2.08603 A4 1.96115 0.00011 -0.00013 0.00069 0.00055 1.96170 A5 1.91803 -0.00011 -0.00066 0.00013 -0.00054 1.91750 A6 1.90915 0.00010 0.00007 0.00077 0.00085 1.91000 A7 1.89124 -0.00002 -0.00005 -0.00042 -0.00047 1.89078 A8 1.89942 -0.00014 0.00092 -0.00216 -0.00124 1.89817 A9 1.88312 0.00007 -0.00013 0.00098 0.00085 1.88397 A10 1.96365 -0.00041 0.00029 -0.00187 -0.00158 1.96207 A11 1.89856 0.00014 0.00113 -0.00129 -0.00016 1.89840 A12 1.88989 0.00017 0.00009 0.00070 0.00078 1.89066 A13 1.90975 0.00009 0.00049 -0.00079 -0.00030 1.90945 A14 1.91749 0.00004 -0.00218 0.00244 0.00026 1.91774 A15 1.88264 0.00000 0.00022 0.00090 0.00112 1.88376 A16 2.02750 -0.00030 -0.00022 -0.00126 -0.00146 2.02604 A17 2.17155 -0.00005 0.00032 -0.00063 -0.00029 2.17127 A18 2.08411 0.00034 -0.00017 0.00187 0.00172 2.08583 A19 2.12689 0.00000 -0.00008 0.00001 -0.00007 2.12682 A20 2.12694 -0.00003 -0.00018 0.00004 -0.00014 2.12680 A21 2.02934 0.00003 0.00025 -0.00004 0.00021 2.02956 A22 2.12689 0.00000 -0.00009 0.00011 0.00005 2.12693 A23 2.12713 -0.00005 -0.00020 -0.00015 -0.00033 2.12680 A24 2.02908 0.00006 0.00028 0.00008 0.00038 2.02945 D1 -1.21207 0.00004 0.00623 -0.00918 -0.00295 -1.21503 D2 0.89524 0.00000 0.00561 -0.00917 -0.00355 0.89169 D3 2.95959 0.00008 0.00511 -0.00744 -0.00233 2.95726 D4 1.92402 -0.00006 0.00480 -0.01310 -0.00830 1.91572 D5 -2.25186 -0.00010 0.00418 -0.01308 -0.00890 -2.26076 D6 -0.18750 -0.00002 0.00368 -0.01135 -0.00768 -0.19518 D7 -3.13149 0.00012 0.00085 0.00389 0.00473 -3.12676 D8 0.01360 0.00011 0.00156 0.00219 0.00376 0.01736 D9 0.00442 0.00002 -0.00063 -0.00016 -0.00079 0.00363 D10 -3.13367 0.00000 0.00009 -0.00185 -0.00176 -3.13543 D11 1.12677 -0.00012 -0.00898 0.00077 -0.00821 1.11856 D12 -3.03752 -0.00018 -0.00738 -0.00234 -0.00972 -3.04724 D13 -0.99589 -0.00002 -0.00646 -0.00159 -0.00805 -1.00394 D14 -0.99590 -0.00003 -0.00802 0.00045 -0.00757 -1.00347 D15 1.12300 -0.00009 -0.00641 -0.00266 -0.00908 1.11392 D16 -3.11856 0.00007 -0.00549 -0.00191 -0.00741 -3.12596 D17 -3.03931 -0.00002 -0.00835 0.00070 -0.00764 -3.04696 D18 -0.92042 -0.00008 -0.00674 -0.00241 -0.00915 -0.92957 D19 1.12121 0.00008 -0.00582 -0.00166 -0.00748 1.11373 D20 -1.21633 0.00004 0.00678 -0.00145 0.00532 -1.21101 D21 1.91891 -0.00005 0.00570 -0.00402 0.00167 1.92058 D22 2.95435 0.00008 0.00479 0.00197 0.00677 2.96111 D23 -0.19360 -0.00001 0.00371 -0.00059 0.00312 -0.19048 D24 0.89054 0.00001 0.00552 -0.00010 0.00543 0.89598 D25 -2.25740 -0.00009 0.00444 -0.00266 0.00178 -2.25562 D26 0.02125 -0.00025 -0.00562 0.00171 -0.00391 0.01733 D27 -3.13576 0.00037 0.00354 0.00528 0.00883 -3.12693 D28 -3.12689 -0.00035 -0.00675 -0.00095 -0.00769 -3.13458 D29 -0.00071 0.00027 0.00242 0.00263 0.00505 0.00434 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.022102 0.001800 NO RMS Displacement 0.007658 0.001200 NO Predicted change in Energy=-1.021339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482340 -0.451023 -1.728121 2 6 0 1.393243 -0.777369 -0.569036 3 1 0 0.455890 -1.172361 -2.525659 4 6 0 0.872149 -1.974554 0.275120 5 1 0 2.383944 -1.024573 -0.936825 6 1 0 1.482896 0.090680 0.075010 7 6 0 0.840221 -3.263257 -0.511480 8 1 0 1.513903 -2.096666 1.140882 9 1 0 -0.124925 -1.733794 0.629600 10 1 0 0.105031 -3.321296 -1.294544 11 6 0 -0.266029 0.629379 -1.805521 12 1 0 -0.909766 0.813783 -2.644470 13 1 0 -0.264673 1.376899 -1.033283 14 6 0 1.647012 -4.282491 -0.302575 15 1 0 2.390799 -4.267676 0.473184 16 1 0 1.596977 -5.175552 -0.896007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509875 0.000000 3 H 1.075683 2.205226 0.000000 4 C 2.546777 1.554796 2.942983 0.000000 5 H 2.138039 1.085296 2.502725 2.157962 0.000000 6 H 2.132097 1.084593 3.068142 2.162925 1.754847 7 C 3.084955 2.547309 2.928562 1.510137 2.752400 8 H 3.464598 2.163082 3.926481 1.084575 2.494638 9 H 2.751930 2.157848 3.257025 1.085254 3.041563 10 H 2.927254 2.942349 2.501334 2.205908 3.255203 11 C 1.316554 2.502202 2.070273 3.522070 3.242306 12 H 2.092221 3.484686 2.413275 4.412941 4.140547 13 H 2.093353 2.757731 3.040579 3.773131 3.576527 14 C 4.250740 3.524384 4.004221 2.502143 3.399908 15 H 4.801541 3.776716 4.724184 2.757524 3.536367 16 H 4.925038 4.415023 4.470278 3.484724 4.225117 6 7 8 9 10 6 H 0.000000 7 C 3.464952 0.000000 8 H 2.433418 2.131920 0.000000 9 H 2.494266 2.138417 1.754663 0.000000 10 H 3.926292 1.075668 3.068540 2.505069 0.000000 11 C 2.623991 4.248640 4.390987 3.396220 4.000827 12 H 3.693681 4.922840 5.354790 4.222044 4.466654 13 H 2.436528 4.798345 4.467211 3.530031 4.719955 14 C 4.392509 1.316583 2.622808 3.241075 2.070169 15 H 4.469687 2.093493 2.434759 3.574058 3.040597 16 H 5.356220 2.092227 3.692608 4.139821 2.413088 11 12 13 14 15 11 C 0.000000 12 H 1.073423 0.000000 13 H 1.074774 1.824600 0.000000 14 C 5.481336 6.163895 6.018070 0.000000 15 H 6.019333 6.814303 6.417336 1.074822 0.000000 16 H 6.164027 6.724063 6.813163 1.073416 1.824576 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 1.514444 -0.438998 0.295882 2 6 0 0.598418 0.744283 0.497047 3 1 0 1.114526 -1.398352 0.573007 4 6 0 -0.597652 0.743168 -0.496334 5 1 0 0.202839 0.736804 1.507655 6 1 0 1.160559 1.662388 0.365046 7 6 0 -1.513695 -0.440142 -0.293460 8 1 0 -1.160473 1.661063 -0.365936 9 1 0 -0.201969 0.734546 -1.506848 10 1 0 -1.112841 -1.400630 -0.565196 11 6 0 2.733111 -0.361802 -0.196264 12 1 0 3.344688 -1.233118 -0.334171 13 1 0 3.171801 0.577397 -0.480158 14 6 0 -2.734348 -0.361076 0.193515 15 1 0 -3.174603 0.579259 0.471339 16 1 0 -3.346199 -1.231950 0.332943 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0157669 1.6504298 1.5477834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4012418008 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=4687201. SCF Done: E(RHF) = -231.691528330 A.U. after 12 cycles Convg = 0.6465D-08 -V/T = 2.0018 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 -0.000205132 0.000078296 0.000062132 2 6 0.000080356 0.000154584 -0.000151122 3 1 0.000072530 0.000045775 -0.000049080 4 6 -0.000092093 -0.000315662 0.000047436 5 1 -0.000022688 -0.000006795 0.000044980 6 1 0.000013377 0.000044954 -0.000022565 7 6 0.000246777 -0.000031512 0.000080868 8 1 0.000010746 -0.000013466 0.000042211 9 1 -0.000009167 0.000014119 -0.000032635 10 1 -0.000067748 0.000033815 0.000054340 11 6 0.000045230 -0.000201582 0.000042871 12 1 0.000021152 0.000024200 -0.000019372 13 1 0.000048390 0.000012258 -0.000021387 14 6 -0.000054798 0.000179463 -0.000090669 15 1 -0.000053721 0.000017584 -0.000014773 16 1 -0.000033212 -0.000036031 0.000026765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315662 RMS 0.000092430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000223986 RMS 0.000056739 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -8.71D-06 DEPred=-1.02D-05 R= 8.53D-01 SS= 1.41D+00 RLast= 3.47D-02 DXNew= 4.0094D+00 1.0424D-01 Trust test= 8.53D-01 RLast= 3.47D-02 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00212 0.00279 0.01340 0.01920 Eigenvalues --- 0.02669 0.02694 0.03020 0.04053 0.04391 Eigenvalues --- 0.04574 0.05371 0.05383 0.09105 0.09285 Eigenvalues --- 0.12810 0.12940 0.14641 0.15780 0.15989 Eigenvalues --- 0.16000 0.16052 0.16100 0.20726 0.21981 Eigenvalues --- 0.22092 0.24073 0.27829 0.28655 0.30381 Eigenvalues --- 0.36614 0.37178 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37264 0.37398 0.37545 Eigenvalues --- 0.53943 0.57100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.94822919D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84767 0.17161 0.03757 -0.08080 0.02395 Iteration 1 RMS(Cart)= 0.00920040 RMS(Int)= 0.00003065 Iteration 2 RMS(Cart)= 0.00004332 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85325 -0.00001 0.00001 -0.00006 -0.00004 2.85321 R2 2.03275 0.00000 -0.00001 0.00001 0.00000 2.03275 R3 2.48793 -0.00020 -0.00010 -0.00026 -0.00036 2.48757 R4 2.93814 0.00020 0.00042 0.00033 0.00075 2.93889 R5 2.05091 -0.00003 -0.00004 -0.00008 -0.00012 2.05080 R6 2.04958 0.00002 0.00006 0.00000 0.00006 2.04964 R7 2.85375 -0.00017 0.00002 -0.00068 -0.00065 2.85309 R8 2.04955 0.00004 0.00007 0.00003 0.00010 2.04965 R9 2.05083 0.00000 -0.00017 0.00012 -0.00005 2.05078 R10 2.03272 0.00000 0.00000 0.00006 0.00006 2.03277 R11 2.48798 -0.00022 -0.00014 -0.00026 -0.00039 2.48759 R12 2.02848 0.00001 0.00000 0.00001 0.00002 2.02849 R13 2.03103 -0.00001 -0.00001 0.00001 -0.00001 2.03102 R14 2.03112 -0.00005 0.00001 -0.00010 -0.00008 2.03103 R15 2.02846 0.00002 -0.00002 0.00005 0.00003 2.02849 A1 2.02535 0.00001 0.00007 -0.00024 -0.00017 2.02518 A2 2.17176 -0.00002 -0.00001 -0.00004 -0.00004 2.17171 A3 2.08603 0.00001 -0.00006 0.00030 0.00024 2.08626 A4 1.96170 -0.00001 -0.00040 0.00046 0.00006 1.96176 A5 1.91750 0.00002 -0.00008 0.00010 0.00001 1.91751 A6 1.91000 -0.00001 0.00001 0.00014 0.00016 1.91015 A7 1.89078 -0.00002 -0.00031 -0.00017 -0.00048 1.89030 A8 1.89817 0.00004 0.00063 -0.00054 0.00009 1.89827 A9 1.88397 -0.00001 0.00018 -0.00002 0.00016 1.88412 A10 1.96207 -0.00005 -0.00023 -0.00038 -0.00061 1.96146 A11 1.89840 0.00002 0.00025 -0.00022 0.00003 1.89844 A12 1.89066 0.00001 -0.00017 0.00006 -0.00011 1.89055 A13 1.90945 0.00003 0.00060 -0.00015 0.00046 1.90991 A14 1.91774 0.00000 -0.00066 0.00052 -0.00015 1.91760 A15 1.88376 0.00000 0.00023 0.00018 0.00042 1.88417 A16 2.02604 -0.00010 0.00004 -0.00065 -0.00062 2.02543 A17 2.17127 0.00007 0.00014 -0.00001 0.00013 2.17140 A18 2.08583 0.00003 -0.00019 0.00067 0.00049 2.08632 A19 2.12682 0.00002 -0.00006 0.00017 0.00011 2.12693 A20 2.12680 -0.00002 -0.00011 -0.00003 -0.00013 2.12667 A21 2.02956 0.00001 0.00017 -0.00014 0.00002 2.02958 A22 2.12693 -0.00004 -0.00017 -0.00005 -0.00021 2.12672 A23 2.12680 0.00002 0.00001 0.00009 0.00011 2.12690 A24 2.02945 0.00002 0.00014 -0.00004 0.00010 2.02956 D1 -1.21503 -0.00002 0.00020 -0.00773 -0.00753 -1.22255 D2 0.89169 -0.00004 -0.00052 -0.00757 -0.00808 0.88360 D3 2.95726 -0.00005 -0.00034 -0.00745 -0.00779 2.94947 D4 1.91572 0.00003 0.00076 -0.00554 -0.00478 1.91093 D5 -2.26076 0.00001 0.00004 -0.00538 -0.00534 -2.26610 D6 -0.19518 0.00000 0.00022 -0.00526 -0.00505 -0.20023 D7 -3.12676 -0.00006 -0.00066 -0.00151 -0.00217 -3.12893 D8 0.01736 0.00002 -0.00023 0.00028 0.00005 0.01742 D9 0.00363 -0.00001 -0.00009 0.00074 0.00066 0.00429 D10 -3.13543 0.00007 0.00035 0.00254 0.00289 -3.13255 D11 1.11856 -0.00003 -0.00486 -0.00292 -0.00777 1.11078 D12 -3.04724 -0.00001 -0.00407 -0.00350 -0.00757 -3.05481 D13 -1.00394 0.00000 -0.00375 -0.00337 -0.00712 -1.01106 D14 -1.00347 -0.00003 -0.00428 -0.00322 -0.00750 -1.01097 D15 1.11392 -0.00001 -0.00349 -0.00380 -0.00730 1.10662 D16 -3.12596 0.00000 -0.00317 -0.00368 -0.00685 -3.13281 D17 -3.04696 -0.00003 -0.00467 -0.00281 -0.00747 -3.05443 D18 -0.92957 -0.00001 -0.00388 -0.00339 -0.00727 -0.93684 D19 1.11373 0.00000 -0.00356 -0.00327 -0.00682 1.10691 D20 -1.21101 -0.00003 -0.01125 0.00048 -0.01078 -1.22179 D21 1.92058 0.00001 -0.01182 0.00156 -0.01026 1.91032 D22 2.96111 -0.00004 -0.01184 0.00111 -0.01073 2.95038 D23 -0.19048 0.00000 -0.01241 0.00219 -0.01022 -0.20070 D24 0.89598 -0.00005 -0.01210 0.00067 -0.01143 0.88455 D25 -2.25562 -0.00002 -0.01267 0.00175 -0.01091 -2.26653 D26 0.01733 0.00000 0.00062 0.00014 0.00076 0.01809 D27 -3.12693 -0.00006 0.00038 -0.00087 -0.00049 -3.12742 D28 -3.13458 0.00003 0.00004 0.00125 0.00128 -3.13330 D29 0.00434 -0.00003 -0.00021 0.00024 0.00003 0.00437 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.028884 0.001800 NO RMS Displacement 0.009213 0.001200 NO Predicted change in Energy=-2.310904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487179 -0.453952 -1.728249 2 6 0 1.394501 -0.776869 -0.565432 3 1 0 0.469887 -1.173539 -2.527617 4 6 0 0.871892 -1.973266 0.279635 5 1 0 2.386541 -1.024169 -0.929348 6 1 0 1.481251 0.092606 0.077136 7 6 0 0.834374 -3.260685 -0.508156 8 1 0 1.515430 -2.097695 1.143807 9 1 0 -0.123759 -1.729890 0.636239 10 1 0 0.090020 -3.319108 -1.282526 11 6 0 -0.265962 0.622726 -1.807986 12 1 0 -0.905445 0.805829 -2.650476 13 1 0 -0.271503 1.369490 -1.035041 14 6 0 1.645820 -4.278081 -0.309906 15 1 0 2.397739 -4.262628 0.457899 16 1 0 1.591046 -5.170640 -0.903703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509852 0.000000 3 H 1.075683 2.205091 0.000000 4 C 2.547139 1.555193 2.946496 0.000000 5 H 2.137982 1.085235 2.500068 2.157913 0.000000 6 H 2.132210 1.084623 3.067690 2.163366 1.754920 7 C 3.080086 2.546835 2.926988 1.509791 2.754747 8 H 3.465241 2.163494 3.927668 1.084627 2.491840 9 H 2.755371 2.158096 3.266792 1.085228 3.041499 10 H 2.926692 2.945993 2.509585 2.205212 3.265806 11 C 1.316364 2.501988 2.070243 3.520234 3.243460 12 H 2.092116 3.484550 2.413406 4.412238 4.141056 13 H 2.093102 2.757346 3.040466 3.769581 3.578543 14 C 4.240061 3.519509 3.992399 2.501739 3.394160 15 H 4.789102 3.768847 4.708757 2.757021 3.523095 16 H 4.913812 4.411155 4.457681 3.484347 4.222167 6 7 8 9 10 6 H 0.000000 7 C 3.464907 0.000000 8 H 2.436467 2.131985 0.000000 9 H 2.492017 2.137988 1.754949 0.000000 10 H 3.927340 1.075698 3.067692 2.500595 0.000000 11 C 2.624399 4.240422 4.391711 3.395477 3.992604 12 H 3.693897 4.914575 5.356087 4.224145 4.458401 13 H 2.437113 4.789478 4.467872 3.524367 4.709023 14 C 4.390876 1.316375 2.623807 3.243437 2.070298 15 H 4.466877 2.093146 2.436364 3.578340 3.040539 16 H 5.354985 2.092113 3.693373 4.141345 2.413454 11 12 13 14 15 11 C 0.000000 12 H 1.073431 0.000000 13 H 1.074770 1.824616 0.000000 14 C 5.469650 6.150883 6.008079 0.000000 15 H 6.008013 6.801638 6.408937 1.074777 0.000000 16 H 6.150553 6.708343 6.801444 1.073432 1.824610 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 1.510675 -0.438637 0.298974 2 6 0 0.597581 0.747337 0.497409 3 1 0 1.110463 -1.395528 0.584080 4 6 0 -0.597949 0.747812 -0.497245 5 1 0 0.200666 0.742230 1.507443 6 1 0 1.162170 1.663872 0.364712 7 6 0 -1.510667 -0.438524 -0.299707 8 1 0 -1.162940 1.663947 -0.363462 9 1 0 -0.201293 0.743873 -1.507378 10 1 0 -1.110206 -1.395284 -0.584957 11 6 0 2.727890 -0.366039 -0.196939 12 1 0 3.338201 -1.238868 -0.330890 13 1 0 3.167472 0.571089 -0.486233 14 6 0 -2.727546 -0.366354 0.197123 15 1 0 -3.167104 0.570543 0.487224 16 1 0 -3.337333 -1.239445 0.331765 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9402133 1.6562349 1.5525307 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4700435704 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=4687201. SCF Done: E(RHF) = -231.691530210 A.U. after 9 cycles Convg = 0.7815D-08 -V/T = 2.0018 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 0.000110461 -0.000022571 -0.000046804 2 6 -0.000021212 0.000030611 0.000043017 3 1 -0.000039013 -0.000022764 0.000019912 4 6 -0.000012907 -0.000034311 0.000015730 5 1 -0.000010448 0.000005570 -0.000001752 6 1 0.000015954 0.000009556 -0.000011245 7 6 -0.000019408 0.000003537 -0.000015175 8 1 -0.000018149 0.000027846 0.000012571 9 1 0.000008352 0.000016146 -0.000005466 10 1 0.000016071 0.000010579 0.000005075 11 6 0.000002880 0.000066094 -0.000029783 12 1 -0.000024361 -0.000006380 0.000016115 13 1 -0.000028268 -0.000011213 0.000017550 14 6 0.000010474 -0.000068607 -0.000021782 15 1 0.000010807 0.000009666 -0.000013155 16 1 -0.000001231 -0.000013758 0.000015189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110461 RMS 0.000028471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000067899 RMS 0.000021317 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -1.88D-06 DEPred=-2.31D-06 R= 8.14D-01 SS= 1.41D+00 RLast= 3.81D-02 DXNew= 4.0094D+00 1.1423D-01 Trust test= 8.14D-01 RLast= 3.81D-02 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00212 0.00286 0.01472 0.01925 Eigenvalues --- 0.02680 0.02927 0.03034 0.04051 0.04404 Eigenvalues --- 0.04561 0.05370 0.05403 0.09153 0.09288 Eigenvalues --- 0.12782 0.12927 0.14593 0.15694 0.15990 Eigenvalues --- 0.16001 0.16034 0.16080 0.20736 0.21926 Eigenvalues --- 0.22362 0.24010 0.27969 0.29101 0.30536 Eigenvalues --- 0.36612 0.37191 0.37218 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37254 0.37400 0.37574 Eigenvalues --- 0.53946 0.58221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.71056362D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73658 0.26112 0.01729 0.00439 -0.01938 Iteration 1 RMS(Cart)= 0.00108124 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85321 0.00001 0.00001 0.00002 0.00003 2.85324 R2 2.03275 0.00000 -0.00001 0.00001 0.00000 2.03274 R3 2.48757 0.00007 0.00008 0.00001 0.00008 2.48765 R4 2.93889 0.00004 -0.00003 0.00019 0.00016 2.93905 R5 2.05080 -0.00001 0.00000 -0.00004 -0.00004 2.05076 R6 2.04964 0.00000 -0.00001 0.00001 0.00000 2.04964 R7 2.85309 0.00007 0.00015 -0.00001 0.00014 2.85323 R8 2.04965 0.00000 -0.00003 0.00002 -0.00001 2.04964 R9 2.05078 -0.00001 -0.00005 0.00001 -0.00003 2.05075 R10 2.03277 -0.00002 -0.00002 -0.00001 -0.00003 2.03275 R11 2.48759 0.00007 0.00008 0.00000 0.00007 2.48766 R12 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R13 2.03102 0.00000 0.00000 0.00001 0.00001 2.03103 R14 2.03103 0.00000 0.00002 -0.00004 -0.00001 2.03102 R15 2.02849 0.00000 -0.00001 0.00002 0.00001 2.02850 A1 2.02518 0.00001 0.00002 0.00002 0.00004 2.02522 A2 2.17171 -0.00001 0.00001 -0.00008 -0.00007 2.17164 A3 2.08626 0.00000 -0.00003 0.00005 0.00002 2.08628 A4 1.96176 -0.00002 -0.00011 0.00001 -0.00009 1.96167 A5 1.91751 0.00000 -0.00003 -0.00003 -0.00005 1.91746 A6 1.91015 0.00000 0.00000 0.00003 0.00003 1.91018 A7 1.89030 0.00001 0.00000 -0.00005 -0.00005 1.89025 A8 1.89827 0.00002 0.00009 0.00011 0.00020 1.89847 A9 1.88412 -0.00001 0.00005 -0.00008 -0.00003 1.88409 A10 1.96146 0.00002 -0.00003 0.00005 0.00003 1.96149 A11 1.89844 -0.00001 0.00002 -0.00002 0.00000 1.89844 A12 1.89055 -0.00002 -0.00001 -0.00020 -0.00021 1.89034 A13 1.90991 0.00002 0.00002 0.00028 0.00030 1.91021 A14 1.91760 0.00000 0.00000 -0.00006 -0.00006 1.91754 A15 1.88417 0.00000 0.00000 -0.00006 -0.00006 1.88411 A16 2.02543 -0.00003 0.00012 -0.00031 -0.00019 2.02524 A17 2.17140 0.00005 -0.00001 0.00023 0.00022 2.17162 A18 2.08632 -0.00002 -0.00011 0.00008 -0.00003 2.08629 A19 2.12693 0.00001 -0.00004 0.00008 0.00004 2.12697 A20 2.12667 0.00000 0.00000 -0.00003 -0.00003 2.12664 A21 2.02958 -0.00001 0.00004 -0.00005 -0.00001 2.02957 A22 2.12672 -0.00001 0.00000 -0.00008 -0.00009 2.12664 A23 2.12690 0.00002 -0.00001 0.00009 0.00008 2.12699 A24 2.02956 -0.00001 0.00001 -0.00001 0.00000 2.02956 D1 -1.22255 0.00002 0.00148 -0.00124 0.00024 -1.22232 D2 0.88360 0.00002 0.00139 -0.00131 0.00008 0.88368 D3 2.94947 0.00001 0.00144 -0.00141 0.00003 2.94950 D4 1.91093 -0.00001 0.00074 -0.00214 -0.00141 1.90953 D5 -2.26610 -0.00002 0.00065 -0.00221 -0.00156 -2.26766 D6 -0.20023 -0.00002 0.00069 -0.00231 -0.00162 -0.20185 D7 -3.12893 0.00004 0.00057 0.00085 0.00142 -3.12751 D8 0.01742 -0.00001 0.00004 0.00011 0.00016 0.01758 D9 0.00429 0.00001 -0.00019 -0.00008 -0.00027 0.00401 D10 -3.13255 -0.00005 -0.00072 -0.00082 -0.00154 -3.13409 D11 1.11078 -0.00001 0.00043 -0.00089 -0.00046 1.11032 D12 -3.05481 0.00001 0.00044 -0.00052 -0.00008 -3.05489 D13 -1.01106 -0.00001 0.00045 -0.00071 -0.00026 -1.01133 D14 -1.01097 0.00000 0.00053 -0.00083 -0.00031 -1.01127 D15 1.10662 0.00002 0.00055 -0.00046 0.00008 1.10670 D16 -3.13281 0.00000 0.00055 -0.00066 -0.00011 -3.13292 D17 -3.05443 -0.00001 0.00042 -0.00077 -0.00035 -3.05478 D18 -0.93684 0.00002 0.00043 -0.00040 0.00004 -0.93681 D19 1.10691 -0.00001 0.00044 -0.00059 -0.00015 1.10676 D20 -1.22179 0.00000 -0.00209 0.00054 -0.00155 -1.22334 D21 1.91032 0.00001 -0.00243 0.00083 -0.00160 1.90872 D22 2.95038 0.00000 -0.00211 0.00034 -0.00177 2.94862 D23 -0.20070 0.00000 -0.00245 0.00063 -0.00182 -0.20251 D24 0.88455 -0.00001 -0.00212 0.00028 -0.00183 0.88272 D25 -2.26653 -0.00001 -0.00246 0.00057 -0.00189 -2.26842 D26 0.01809 -0.00002 0.00002 -0.00029 -0.00027 0.01782 D27 -3.12742 -0.00001 0.00049 -0.00091 -0.00041 -3.12784 D28 -3.13330 -0.00002 -0.00032 0.00000 -0.00032 -3.13362 D29 0.00437 -0.00001 0.00015 -0.00062 -0.00047 0.00391 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003499 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-2.038186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488366 -0.453982 -1.728513 2 6 0 1.395029 -0.776741 -0.565118 3 1 0 0.471212 -1.173842 -2.527636 4 6 0 0.871668 -1.972950 0.279907 5 1 0 2.387155 -1.024394 -0.928496 6 1 0 1.481730 0.092927 0.077198 7 6 0 0.833768 -3.260461 -0.507859 8 1 0 1.514709 -2.097380 1.144445 9 1 0 -0.124019 -1.729019 0.635981 10 1 0 0.088548 -3.318985 -1.281367 11 6 0 -0.265733 0.622086 -1.808150 12 1 0 -0.905684 0.804558 -2.650422 13 1 0 -0.272463 1.368392 -1.034768 14 6 0 1.645733 -4.277708 -0.310711 15 1 0 2.398704 -4.261979 0.456048 16 1 0 1.590288 -5.170393 -0.904263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509867 0.000000 3 H 1.075682 2.205131 0.000000 4 C 2.547143 1.555279 2.946394 0.000000 5 H 2.137942 1.085214 2.500084 2.157939 0.000000 6 H 2.132246 1.084624 3.067737 2.163589 1.754885 7 C 3.079874 2.546990 2.926589 1.509866 2.754985 8 H 3.465260 2.163566 3.927593 1.084624 2.491896 9 H 2.755280 2.158004 3.266649 1.085211 3.041395 10 H 2.927121 2.946677 2.510230 2.205144 3.266995 11 C 1.316408 2.501995 2.070291 3.519642 3.243841 12 H 2.092179 3.484578 2.413500 4.411390 4.141604 13 H 2.093129 2.757299 3.040503 3.768551 3.579146 14 C 4.239168 3.519140 3.991021 2.501983 3.393438 15 H 4.787749 3.767894 4.706824 2.757266 3.521229 16 H 4.913059 4.411045 4.456466 3.484582 4.221953 6 7 8 9 10 6 H 0.000000 7 C 3.465163 0.000000 8 H 2.436709 2.132263 0.000000 9 H 2.492019 2.137999 1.754894 0.000000 10 H 3.927823 1.075683 3.067705 2.499880 0.000000 11 C 2.624533 4.239556 4.391274 3.394343 3.991874 12 H 3.694060 4.913313 5.355424 4.222613 4.457175 13 H 2.437309 4.788284 4.467050 3.522414 4.707721 14 C 4.390880 1.316414 2.624591 3.244082 2.070302 15 H 4.466495 2.093127 2.437381 3.579440 3.040505 16 H 5.355145 2.092199 3.694092 4.141769 2.413533 11 12 13 14 15 11 C 0.000000 12 H 1.073432 0.000000 13 H 1.074773 1.824614 0.000000 14 C 5.468457 6.149261 6.006845 0.000000 15 H 6.006656 6.799922 6.407710 1.074771 0.000000 16 H 6.149361 6.706637 6.800190 1.073435 1.824609 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 -1.510358 -0.438512 -0.299950 2 6 0 -0.597515 0.747818 -0.497527 3 1 0 -1.109732 -1.395209 -0.585117 4 6 0 0.597674 0.748055 0.497669 5 1 0 -0.200150 0.743141 -1.507363 6 1 0 -1.162430 1.664155 -0.364834 7 6 0 1.510447 -0.438371 0.300350 8 1 0 1.162563 1.664342 0.364521 9 1 0 0.200402 0.743794 1.507540 10 1 0 1.110181 -1.394856 0.586738 11 6 0 -2.727241 -0.366581 0.196992 12 1 0 -3.336976 -1.239728 0.331504 13 1 0 -3.166664 0.570195 0.487673 14 6 0 2.726965 -0.366719 -0.197542 15 1 0 3.166167 0.569899 -0.489054 16 1 0 3.336803 -1.239873 -0.331562 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9306306 1.6567891 1.5530519 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4722398269 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=4687201. SCF Done: E(RHF) = -231.691530334 A.U. after 13 cycles Convg = 0.5577D-08 -V/T = 2.0018 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 -0.000027626 -0.000032532 0.000021202 2 6 0.000017258 0.000015226 -0.000006219 3 1 0.000012215 0.000007326 -0.000006209 4 6 -0.000004349 0.000001297 -0.000013026 5 1 0.000007888 0.000001980 0.000002405 6 1 0.000003698 -0.000004982 0.000001804 7 6 0.000005991 -0.000000669 -0.000007903 8 1 -0.000003787 0.000006258 -0.000002624 9 1 -0.000003448 -0.000000055 0.000003512 10 1 0.000000928 0.000000508 0.000001470 11 6 -0.000019167 -0.000010853 0.000008426 12 1 0.000008003 0.000009695 -0.000003723 13 1 0.000007628 0.000011141 -0.000005465 14 6 -0.000019792 -0.000007106 0.000006788 15 1 0.000008689 -0.000001082 0.000000531 16 1 0.000005872 0.000003848 -0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032532 RMS 0.000010335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030381 RMS 0.000006463 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.24D-07 DEPred=-2.04D-07 R= 6.08D-01 Trust test= 6.08D-01 RLast= 5.60D-03 DXMaxT set to 2.38D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00213 0.00285 0.01627 0.01955 Eigenvalues --- 0.02680 0.02890 0.03738 0.04111 0.04415 Eigenvalues --- 0.04648 0.05374 0.05402 0.09189 0.09277 Eigenvalues --- 0.12788 0.12924 0.14637 0.15624 0.15980 Eigenvalues --- 0.16001 0.16009 0.16083 0.20563 0.21872 Eigenvalues --- 0.22230 0.23935 0.27972 0.29053 0.30832 Eigenvalues --- 0.36622 0.37196 0.37222 0.37229 0.37230 Eigenvalues --- 0.37231 0.37233 0.37295 0.37426 0.37580 Eigenvalues --- 0.53942 0.58278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.09117325D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.75502 0.20282 0.03441 0.00553 0.00221 Iteration 1 RMS(Cart)= 0.00068806 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85324 0.00000 -0.00001 0.00001 0.00000 2.85323 R2 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R3 2.48765 0.00001 -0.00001 0.00004 0.00003 2.48768 R4 2.93905 -0.00001 -0.00006 0.00004 -0.00003 2.93902 R5 2.05076 0.00001 0.00002 -0.00001 0.00001 2.05077 R6 2.04964 0.00000 0.00000 -0.00001 -0.00001 2.04964 R7 2.85323 0.00000 -0.00001 0.00004 0.00003 2.85327 R8 2.04964 -0.00001 0.00000 -0.00001 -0.00001 2.04963 R9 2.05075 0.00000 0.00001 0.00000 0.00001 2.05076 R10 2.03275 0.00000 0.00000 -0.00001 -0.00001 2.03274 R11 2.48766 0.00000 -0.00001 0.00003 0.00002 2.48768 R12 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R13 2.03103 0.00000 0.00000 0.00001 0.00001 2.03104 R14 2.03102 0.00001 0.00001 0.00001 0.00001 2.03103 R15 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 A1 2.02522 0.00000 0.00000 0.00002 0.00002 2.02524 A2 2.17164 0.00000 0.00003 -0.00004 -0.00002 2.17163 A3 2.08628 0.00000 -0.00003 0.00003 0.00000 2.08628 A4 1.96167 -0.00003 0.00002 -0.00014 -0.00012 1.96155 A5 1.91746 0.00001 0.00001 0.00005 0.00007 1.91752 A6 1.91018 0.00001 -0.00002 0.00005 0.00002 1.91020 A7 1.89025 0.00001 0.00004 0.00002 0.00006 1.89031 A8 1.89847 0.00000 -0.00004 0.00004 0.00000 1.89847 A9 1.88409 -0.00001 -0.00002 -0.00001 -0.00003 1.88406 A10 1.96149 0.00001 0.00003 0.00002 0.00005 1.96154 A11 1.89844 0.00000 0.00001 -0.00002 -0.00001 1.89843 A12 1.89034 0.00000 0.00005 -0.00007 -0.00002 1.89032 A13 1.91021 0.00000 -0.00010 0.00013 0.00003 1.91024 A14 1.91754 0.00000 0.00003 -0.00004 -0.00001 1.91753 A15 1.88411 0.00000 -0.00002 -0.00003 -0.00005 1.88406 A16 2.02524 0.00000 0.00009 -0.00010 -0.00001 2.02523 A17 2.17162 0.00000 -0.00005 0.00008 0.00003 2.17165 A18 2.08629 0.00000 -0.00003 0.00002 -0.00001 2.08627 A19 2.12697 0.00000 -0.00001 0.00003 0.00002 2.12698 A20 2.12664 0.00000 0.00001 -0.00001 0.00001 2.12665 A21 2.02957 -0.00001 0.00000 -0.00002 -0.00003 2.02954 A22 2.12664 0.00000 0.00003 -0.00002 0.00001 2.12665 A23 2.12699 0.00000 -0.00002 0.00002 0.00001 2.12699 A24 2.02956 0.00000 -0.00001 -0.00001 -0.00002 2.02954 D1 -1.22232 -0.00001 0.00031 -0.00036 -0.00005 -1.22237 D2 0.88368 -0.00001 0.00038 -0.00039 -0.00001 0.88367 D3 2.94950 0.00000 0.00035 -0.00035 0.00001 2.94950 D4 1.90953 0.00000 0.00062 -0.00025 0.00037 1.90990 D5 -2.26766 0.00000 0.00069 -0.00028 0.00041 -2.26725 D6 -0.20185 0.00001 0.00067 -0.00024 0.00043 -0.20142 D7 -3.12751 -0.00002 -0.00027 -0.00017 -0.00044 -3.12795 D8 0.01758 0.00001 -0.00005 0.00007 0.00002 0.01759 D9 0.00401 -0.00001 0.00005 -0.00006 -0.00001 0.00400 D10 -3.13409 0.00002 0.00027 0.00018 0.00045 -3.13363 D11 1.11032 0.00000 0.00050 0.00015 0.00065 1.11097 D12 -3.05489 0.00001 0.00040 0.00032 0.00071 -3.05418 D13 -1.01133 0.00000 0.00041 0.00024 0.00064 -1.01068 D14 -1.01127 0.00000 0.00044 0.00016 0.00060 -1.01067 D15 1.10670 0.00000 0.00034 0.00032 0.00067 1.10737 D16 -3.13292 0.00000 0.00035 0.00025 0.00059 -3.13232 D17 -3.05478 0.00000 0.00046 0.00014 0.00060 -3.05418 D18 -0.93681 0.00000 0.00036 0.00031 0.00067 -0.93614 D19 1.10676 0.00000 0.00037 0.00023 0.00060 1.10735 D20 -1.22334 0.00000 0.00064 0.00014 0.00078 -1.22256 D21 1.90872 0.00000 0.00071 0.00015 0.00086 1.90958 D22 2.94862 0.00000 0.00068 0.00006 0.00074 2.94935 D23 -0.20251 0.00000 0.00074 0.00007 0.00082 -0.20170 D24 0.88272 0.00000 0.00074 0.00004 0.00078 0.88350 D25 -2.26842 0.00000 0.00081 0.00005 0.00086 -2.26755 D26 0.01782 -0.00001 -0.00002 -0.00027 -0.00028 0.01754 D27 -3.12784 0.00000 0.00006 0.00002 0.00007 -3.12777 D28 -3.13362 0.00000 0.00005 -0.00026 -0.00020 -3.13383 D29 0.00391 0.00001 0.00012 0.00003 0.00015 0.00406 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002137 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-2.509202D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487863 -0.453852 -1.728444 2 6 0 1.394951 -0.776775 -0.565427 3 1 0 0.470392 -1.173595 -2.527665 4 6 0 0.871710 -1.973049 0.279556 5 1 0 2.386965 -1.024411 -0.929140 6 1 0 1.481909 0.092789 0.076989 7 6 0 0.834234 -3.260667 -0.508088 8 1 0 1.514576 -2.097229 1.144252 9 1 0 -0.124104 -1.729307 0.635420 10 1 0 0.089656 -3.319133 -1.282214 11 6 0 -0.265914 0.622480 -1.807847 12 1 0 -0.905902 0.805290 -2.650018 13 1 0 -0.272021 1.368888 -1.034553 14 6 0 1.645773 -4.278103 -0.310092 15 1 0 2.398232 -4.262385 0.457179 16 1 0 1.590691 -5.170814 -0.903631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509866 0.000000 3 H 1.075682 2.205143 0.000000 4 C 2.547030 1.555265 2.946298 0.000000 5 H 2.137993 1.085220 2.500158 2.157975 0.000000 6 H 2.132259 1.084620 3.067754 2.163576 1.754867 7 C 3.080171 2.547039 2.926934 1.509884 2.754832 8 H 3.465142 2.163541 3.927645 1.084618 2.492179 9 H 2.754840 2.157980 3.266091 1.085216 3.041413 10 H 2.927033 2.946381 2.509869 2.205148 3.266196 11 C 1.316425 2.501999 2.070307 3.519689 3.243785 12 H 2.092203 3.484591 2.413533 4.411516 4.141521 13 H 2.093152 2.757308 3.040523 3.768759 3.578994 14 C 4.239974 3.519575 3.992132 2.502026 3.393980 15 H 4.788672 3.768524 4.708129 2.757332 3.522284 16 H 4.913887 4.411380 4.457613 3.484619 4.222246 6 7 8 9 10 6 H 0.000000 7 C 3.465179 0.000000 8 H 2.436451 2.132295 0.000000 9 H 2.492219 2.138010 1.754864 0.000000 10 H 3.927723 1.075679 3.067765 2.500112 0.000000 11 C 2.624512 4.240109 4.391110 3.394196 3.992371 12 H 3.694030 4.914055 5.355353 4.222498 4.457901 13 H 2.437257 4.788919 4.466888 3.522713 4.708470 14 C 4.391057 1.316425 2.624603 3.243889 2.070301 15 H 4.466737 2.093148 2.437380 3.579166 3.040515 16 H 5.355275 2.092210 3.694123 4.141639 2.413536 11 12 13 14 15 11 C 0.000000 12 H 1.073431 0.000000 13 H 1.074777 1.824602 0.000000 14 C 5.469326 6.150380 6.007602 0.000000 15 H 6.007489 6.800978 6.408335 1.074777 0.000000 16 H 6.150353 6.707955 6.801069 1.073432 1.824601 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 -1.510602 -0.438554 -0.299654 2 6 0 -0.597600 0.747601 -0.497546 3 1 0 -1.110186 -1.395366 -0.584730 4 6 0 0.597625 0.747681 0.497586 5 1 0 -0.200341 0.742763 -1.507429 6 1 0 -1.162325 1.664058 -0.364906 7 6 0 1.510668 -0.438488 0.299832 8 1 0 1.162288 1.664152 0.364799 9 1 0 0.200378 0.742968 1.507470 10 1 0 1.110334 -1.395245 0.585198 11 6 0 -2.727581 -0.366275 0.197046 12 1 0 -3.337604 -1.239237 0.331442 13 1 0 -3.166961 0.570674 0.487250 14 6 0 2.727518 -0.366305 -0.197198 15 1 0 3.166751 0.570570 -0.487859 16 1 0 3.337499 -1.239293 -0.331629 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9363778 1.6563588 1.5527040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4672717376 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=4687201. SCF Done: E(RHF) = -231.691530355 A.U. after 7 cycles Convg = 0.8281D-08 -V/T = 2.0018 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 -0.000003959 0.000014969 -0.000001137 2 6 -0.000001604 0.000000865 -0.000006291 3 1 -0.000001113 -0.000000244 0.000001092 4 6 0.000000504 -0.000007522 -0.000000879 5 1 0.000001006 0.000000179 -0.000000745 6 1 -0.000001529 -0.000001879 0.000001395 7 6 0.000011403 -0.000002333 0.000005168 8 1 0.000000662 -0.000004739 0.000000319 9 1 -0.000002488 -0.000000123 0.000001304 10 1 -0.000003482 -0.000001342 0.000001389 11 6 0.000013201 -0.000011117 -0.000003450 12 1 -0.000003782 -0.000001128 0.000002319 13 1 -0.000001557 -0.000000109 0.000000572 14 6 -0.000001892 0.000018851 -0.000008467 15 1 -0.000003343 -0.000003726 0.000005197 16 1 -0.000002026 -0.000000603 0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018851 RMS 0.000005377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015861 RMS 0.000003593 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -2.12D-08 DEPred=-2.51D-08 R= 8.45D-01 Trust test= 8.45D-01 RLast= 2.94D-03 DXMaxT set to 2.38D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00213 0.00295 0.01668 0.01932 Eigenvalues --- 0.02702 0.03056 0.03952 0.04231 0.04607 Eigenvalues --- 0.05114 0.05372 0.05388 0.09158 0.09314 Eigenvalues --- 0.12808 0.12984 0.14630 0.15575 0.15943 Eigenvalues --- 0.16001 0.16027 0.16092 0.20735 0.21721 Eigenvalues --- 0.22137 0.23631 0.28012 0.29882 0.30920 Eigenvalues --- 0.36606 0.37201 0.37213 0.37229 0.37230 Eigenvalues --- 0.37232 0.37251 0.37260 0.37395 0.37585 Eigenvalues --- 0.53910 0.60988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.80078722D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.69691 0.22488 0.06184 0.01209 0.00428 Iteration 1 RMS(Cart)= 0.00015504 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85323 0.00000 0.00000 0.00000 -0.00001 2.85323 R2 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R3 2.48768 -0.00001 -0.00001 -0.00001 -0.00002 2.48766 R4 2.93902 0.00000 -0.00002 0.00003 0.00001 2.93903 R5 2.05077 0.00000 0.00000 0.00000 0.00001 2.05077 R6 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R7 2.85327 -0.00001 -0.00001 -0.00003 -0.00004 2.85323 R8 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R9 2.05076 0.00000 0.00000 0.00001 0.00001 2.05077 R10 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R11 2.48768 -0.00002 -0.00001 -0.00002 -0.00003 2.48766 R12 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R13 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R14 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.02524 0.00000 0.00000 0.00000 -0.00001 2.02523 A2 2.17163 0.00000 0.00001 0.00000 0.00001 2.17164 A3 2.08628 0.00000 -0.00001 0.00000 -0.00001 2.08628 A4 1.96155 0.00000 0.00004 -0.00004 0.00000 1.96155 A5 1.91752 0.00000 -0.00001 0.00002 0.00001 1.91753 A6 1.91020 0.00000 -0.00002 0.00002 0.00001 1.91021 A7 1.89031 0.00000 0.00000 0.00002 0.00001 1.89033 A8 1.89847 0.00000 -0.00001 -0.00001 -0.00002 1.89845 A9 1.88406 0.00000 0.00001 -0.00001 0.00000 1.88406 A10 1.96154 0.00000 0.00000 0.00000 0.00000 1.96154 A11 1.89843 0.00000 0.00000 0.00002 0.00002 1.89845 A12 1.89032 0.00000 0.00002 -0.00002 0.00001 1.89033 A13 1.91024 0.00000 -0.00004 0.00001 -0.00003 1.91021 A14 1.91753 0.00000 0.00001 -0.00001 0.00000 1.91753 A15 1.88406 0.00000 0.00001 -0.00001 0.00000 1.88406 A16 2.02523 0.00000 0.00004 -0.00002 0.00001 2.02524 A17 2.17165 0.00000 -0.00003 0.00001 -0.00001 2.17163 A18 2.08627 0.00000 -0.00001 0.00001 0.00000 2.08628 A19 2.12698 0.00000 -0.00001 0.00002 0.00001 2.12699 A20 2.12665 0.00000 0.00000 0.00000 0.00000 2.12666 A21 2.02954 0.00000 0.00001 -0.00002 -0.00001 2.02953 A22 2.12665 0.00000 0.00001 0.00001 0.00001 2.12666 A23 2.12699 0.00000 -0.00001 0.00001 0.00000 2.12699 A24 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 D1 -1.22237 0.00000 0.00013 -0.00004 0.00009 -1.22228 D2 0.88367 0.00000 0.00014 -0.00004 0.00011 0.88378 D3 2.94950 0.00000 0.00013 -0.00002 0.00011 2.94962 D4 1.90990 0.00000 0.00011 -0.00009 0.00002 1.90991 D5 -2.26725 0.00000 0.00012 -0.00009 0.00004 -2.26721 D6 -0.20142 0.00000 0.00011 -0.00007 0.00004 -0.20138 D7 -3.12795 0.00000 0.00004 0.00008 0.00012 -3.12784 D8 0.01759 0.00000 -0.00004 0.00007 0.00003 0.01763 D9 0.00400 0.00000 0.00002 0.00003 0.00004 0.00405 D10 -3.13363 0.00000 -0.00006 0.00001 -0.00004 -3.13368 D11 1.11097 0.00000 0.00000 0.00001 0.00001 1.11098 D12 -3.05418 0.00000 -0.00005 0.00004 -0.00001 -3.05418 D13 -1.01068 0.00000 -0.00002 0.00003 0.00001 -1.01068 D14 -1.01067 0.00000 0.00000 0.00000 0.00000 -1.01068 D15 1.10737 0.00000 -0.00005 0.00003 -0.00002 1.10735 D16 -3.13232 0.00000 -0.00003 0.00002 -0.00001 -3.13233 D17 -3.05418 0.00000 0.00000 0.00000 0.00000 -3.05418 D18 -0.93614 0.00000 -0.00005 0.00003 -0.00002 -0.93615 D19 1.10735 0.00000 -0.00003 0.00002 0.00000 1.10735 D20 -1.22256 0.00000 0.00004 0.00016 0.00020 -1.22236 D21 1.90958 0.00000 0.00003 0.00026 0.00029 1.90987 D22 2.94935 0.00000 0.00006 0.00012 0.00018 2.94954 D23 -0.20170 0.00000 0.00005 0.00023 0.00028 -0.20142 D24 0.88350 0.00000 0.00007 0.00013 0.00020 0.88370 D25 -2.26755 0.00000 0.00006 0.00024 0.00030 -2.26726 D26 0.01754 0.00001 0.00011 -0.00003 0.00008 0.01762 D27 -3.12777 0.00000 -0.00002 -0.00006 -0.00008 -3.12784 D28 -3.13383 0.00001 0.00010 0.00008 0.00018 -3.13365 D29 0.00406 0.00000 -0.00003 0.00005 0.00002 0.00407 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-3.069940D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0757 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3164 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5553 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5099 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0846 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0852 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(7,14) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.0376 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.4252 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.5351 -DE/DX = 0.0 ! ! A4 A(1,2,4) 112.3885 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.8659 -DE/DX = 0.0 ! ! A6 A(1,2,6) 109.4467 -DE/DX = 0.0 ! ! A7 A(4,2,5) 108.307 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.7743 -DE/DX = 0.0 ! ! A9 A(5,2,6) 107.9487 -DE/DX = 0.0 ! ! A10 A(2,4,7) 112.3881 -DE/DX = 0.0 ! ! A11 A(2,4,8) 108.7718 -DE/DX = 0.0 ! ! A12 A(2,4,9) 108.3076 -DE/DX = 0.0 ! ! A13 A(7,4,8) 109.4484 -DE/DX = 0.0 ! ! A14 A(7,4,9) 109.8663 -DE/DX = 0.0 ! ! A15 A(8,4,9) 107.9489 -DE/DX = 0.0 ! ! A16 A(4,7,10) 116.0369 -DE/DX = 0.0 ! ! A17 A(4,7,14) 124.4262 -DE/DX = 0.0 ! ! A18 A(10,7,14) 119.5347 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8671 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.8483 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2842 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8479 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8678 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -70.0365 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 50.6308 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) 168.9942 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) 109.4289 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -129.9038 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -11.5404 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -179.2185 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 1.0081 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 0.2294 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -179.544 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) 63.6538 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -174.9914 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) -57.9079 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) -57.9072 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) 63.4476 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) -179.4689 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) -174.9916 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) -53.6368 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) 63.4467 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) -70.0473 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) 109.4106 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) 168.9855 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) -11.5565 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) 50.6207 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) -129.9213 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) 1.0048 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) -179.2078 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) -179.555 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) 0.2325 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487863 -0.453852 -1.728444 2 6 0 1.394951 -0.776775 -0.565427 3 1 0 0.470392 -1.173595 -2.527665 4 6 0 0.871710 -1.973049 0.279556 5 1 0 2.386965 -1.024411 -0.929140 6 1 0 1.481909 0.092789 0.076989 7 6 0 0.834234 -3.260667 -0.508088 8 1 0 1.514576 -2.097229 1.144252 9 1 0 -0.124104 -1.729307 0.635420 10 1 0 0.089656 -3.319133 -1.282214 11 6 0 -0.265914 0.622480 -1.807847 12 1 0 -0.905902 0.805290 -2.650018 13 1 0 -0.272021 1.368888 -1.034553 14 6 0 1.645773 -4.278103 -0.310092 15 1 0 2.398232 -4.262385 0.457179 16 1 0 1.590691 -5.170814 -0.903631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509866 0.000000 3 H 1.075682 2.205143 0.000000 4 C 2.547030 1.555265 2.946298 0.000000 5 H 2.137993 1.085220 2.500158 2.157975 0.000000 6 H 2.132259 1.084620 3.067754 2.163576 1.754867 7 C 3.080171 2.547039 2.926934 1.509884 2.754832 8 H 3.465142 2.163541 3.927645 1.084618 2.492179 9 H 2.754840 2.157980 3.266091 1.085216 3.041413 10 H 2.927033 2.946381 2.509869 2.205148 3.266196 11 C 1.316425 2.501999 2.070307 3.519689 3.243785 12 H 2.092203 3.484591 2.413533 4.411516 4.141521 13 H 2.093152 2.757308 3.040523 3.768759 3.578994 14 C 4.239974 3.519575 3.992132 2.502026 3.393980 15 H 4.788672 3.768524 4.708129 2.757332 3.522284 16 H 4.913887 4.411380 4.457613 3.484619 4.222246 6 7 8 9 10 6 H 0.000000 7 C 3.465179 0.000000 8 H 2.436451 2.132295 0.000000 9 H 2.492219 2.138010 1.754864 0.000000 10 H 3.927723 1.075679 3.067765 2.500112 0.000000 11 C 2.624512 4.240109 4.391110 3.394196 3.992371 12 H 3.694030 4.914055 5.355353 4.222498 4.457901 13 H 2.437257 4.788919 4.466888 3.522713 4.708470 14 C 4.391057 1.316425 2.624603 3.243889 2.070301 15 H 4.466737 2.093148 2.437380 3.579166 3.040515 16 H 5.355275 2.092210 3.694123 4.141639 2.413536 11 12 13 14 15 11 C 0.000000 12 H 1.073431 0.000000 13 H 1.074777 1.824602 0.000000 14 C 5.469326 6.150380 6.007602 0.000000 15 H 6.007489 6.800978 6.408335 1.074777 0.000000 16 H 6.150353 6.707955 6.801069 1.073432 1.824601 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 -1.510602 -0.438554 -0.299654 2 6 0 -0.597600 0.747601 -0.497546 3 1 0 -1.110186 -1.395366 -0.584730 4 6 0 0.597625 0.747681 0.497586 5 1 0 -0.200341 0.742763 -1.507429 6 1 0 -1.162325 1.664058 -0.364906 7 6 0 1.510668 -0.438488 0.299832 8 1 0 1.162288 1.664152 0.364799 9 1 0 0.200378 0.742968 1.507470 10 1 0 1.110334 -1.395245 0.585198 11 6 0 -2.727581 -0.366275 0.197046 12 1 0 -3.337604 -1.239237 0.331442 13 1 0 -3.166961 0.570674 0.487250 14 6 0 2.727518 -0.366305 -0.197198 15 1 0 3.166751 0.570570 -0.487859 16 1 0 3.337499 -1.239293 -0.331629 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9363778 1.6563588 1.5527040 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05162 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64043 -0.61205 Alpha occ. eigenvalues -- -0.56499 -0.55840 -0.53462 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18928 0.28324 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34623 0.36225 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45087 0.49784 0.52814 Alpha virt. eigenvalues -- 0.58397 0.61657 0.85084 0.89120 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02238 1.03408 Alpha virt. eigenvalues -- 1.09214 1.09386 1.11379 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20944 1.28289 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39428 1.41410 1.43200 Alpha virt. eigenvalues -- 1.43666 1.45673 1.63143 1.64855 1.67810 Alpha virt. eigenvalues -- 1.72744 1.76912 1.99121 2.09022 2.35751 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292919 0.269569 0.398315 -0.089716 -0.046029 -0.050736 2 C 0.269569 5.452931 -0.038319 0.249681 0.382231 0.391615 3 H 0.398315 -0.038319 0.454054 -0.000600 -0.000702 0.002159 4 C -0.089716 0.249681 -0.000600 5.452921 -0.048030 -0.039389 5 H -0.046029 0.382231 -0.000702 -0.048030 0.503033 -0.022053 6 H -0.050736 0.391615 0.002159 -0.039389 -0.022053 0.496404 7 C 0.000236 -0.089715 0.001727 0.269581 -0.000136 0.003776 8 H 0.003776 -0.039393 -0.000032 0.391613 -0.000592 -0.002238 9 H -0.000136 -0.048028 0.000242 0.382231 0.003401 -0.000591 10 H 0.001726 -0.000599 0.000275 -0.038319 0.000241 -0.000032 11 C 0.541312 -0.081030 -0.041779 0.000615 0.001476 0.001129 12 H -0.051309 0.002588 -0.001997 -0.000067 -0.000060 0.000060 13 H -0.054865 -0.001877 0.002279 0.000052 0.000056 0.002309 14 C 0.000114 0.000614 0.000110 -0.081027 0.001360 -0.000035 15 H 0.000000 0.000052 0.000000 -0.001877 0.000085 -0.000002 16 H 0.000002 -0.000067 -0.000002 0.002588 -0.000012 0.000001 7 8 9 10 11 12 1 C 0.000236 0.003776 -0.000136 0.001726 0.541312 -0.051309 2 C -0.089715 -0.039393 -0.048028 -0.000599 -0.081030 0.002588 3 H 0.001727 -0.000032 0.000242 0.000275 -0.041779 -0.001997 4 C 0.269581 0.391613 0.382231 -0.038319 0.000615 -0.000067 5 H -0.000136 -0.000592 0.003401 0.000241 0.001476 -0.000060 6 H 0.003776 -0.002238 -0.000591 -0.000032 0.001129 0.000060 7 C 5.292906 -0.050729 -0.046026 0.398317 0.000114 0.000002 8 H -0.050729 0.496401 -0.022054 0.002159 -0.000035 0.000001 9 H -0.046026 -0.022054 0.503028 -0.000703 0.001359 -0.000012 10 H 0.398317 0.002159 -0.000703 0.454058 0.000110 -0.000002 11 C 0.000114 -0.000035 0.001359 0.000110 5.196562 0.396484 12 H 0.000002 0.000001 -0.000012 -0.000002 0.396484 0.466162 13 H 0.000000 -0.000002 0.000085 0.000000 0.399740 -0.021692 14 C 0.541307 0.001128 0.001477 -0.041781 0.000000 0.000000 15 H -0.054865 0.002309 0.000056 0.002280 0.000000 0.000000 16 H -0.051307 0.000060 -0.000060 -0.001997 0.000000 0.000000 13 14 15 16 1 C -0.054865 0.000114 0.000000 0.000002 2 C -0.001877 0.000614 0.000052 -0.000067 3 H 0.002279 0.000110 0.000000 -0.000002 4 C 0.000052 -0.081027 -0.001877 0.002588 5 H 0.000056 0.001360 0.000085 -0.000012 6 H 0.002309 -0.000035 -0.000002 0.000001 7 C 0.000000 0.541307 -0.054865 -0.051307 8 H -0.000002 0.001128 0.002309 0.000060 9 H 0.000085 0.001477 0.000056 -0.000060 10 H 0.000000 -0.041781 0.002280 -0.001997 11 C 0.399740 0.000000 0.000000 0.000000 12 H -0.021692 0.000000 0.000000 0.000000 13 H 0.469885 0.000000 0.000000 0.000000 14 C 0.000000 5.196566 0.399739 0.396483 15 H 0.000000 0.399739 0.469887 -0.021692 16 H 0.000000 0.396483 -0.021692 0.466159 Mulliken atomic charges: 1 1 C -0.215180 2 C -0.450255 3 H 0.224268 4 C -0.450257 5 H 0.225732 6 H 0.217624 7 C -0.215186 8 H 0.217627 9 H 0.225731 10 H 0.224266 11 C -0.416058 12 H 0.209842 13 H 0.204029 14 C -0.416056 15 H 0.204029 16 H 0.209844 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009089 2 C -0.006899 4 C -0.006899 7 C 0.009081 11 C -0.002187 14 C -0.002183 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1281 Z= -0.0002 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8391 YY= -36.5657 ZZ= -41.5245 XY= -0.0005 XZ= -2.1789 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1374 YY= 2.4107 ZZ= -2.5481 XY= -0.0005 XZ= -2.1789 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0057 YYY= -1.6798 ZZZ= -0.0002 XYY= -0.0002 XXY= -0.4896 XXZ= -0.0045 XZZ= 0.0021 YZZ= 1.2947 YYZ= 0.0001 XYZ= -0.7491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3890 YYYY= -147.3018 ZZZZ= -92.3636 XXXY= -0.0058 XXXZ= -35.2127 YYYX= -0.0009 YYYZ= -0.0013 ZZZX= -2.2381 ZZZY= -0.0006 XXYY= -156.3720 XXZZ= -180.4175 YYZZ= -42.7017 XXYZ= -0.0020 YYXZ= -1.9373 ZZXY= -0.0003 N-N= 2.164672717376D+02 E-N=-9.711215359080D+02 KE= 2.312814576930D+02 1|1|UNPC-JAKE-PC|FOpt|RHF|3-21G|C6H10|JAKE|05-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,0.4878625969,-0.45385 15229,-1.7284435966|C,1.3949511714,-0.776774972,-0.5654270899|H,0.4703 924493,-1.1735948504,-2.5276652542|C,0.8717098201,-1.9730486755,0.2795 562003|H,2.3869647876,-1.0244106284,-0.9291399538|H,1.4819085459,0.092 789212,0.0769886131|C,0.8342340638,-3.260666788,-0.5080883276|H,1.5145 758319,-2.0972285894,1.1442517265|H,-0.1241037166,-1.7293070552,0.6354 202208|H,0.0896561914,-3.31913254,-1.2822142457|C,-0.2659144009,0.6224 798881,-1.8078474133|H,-0.9059016877,0.805289755,-2.6500179111|H,-0.27 2020969,1.3688882415,-1.034553272|C,1.6457729947,-4.2781029003,-0.3100 92063|H,2.3982315525,-4.2623852898,0.4571785566|H,1.5906911285,-5.1708 140748,-0.9036312||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6915304| RMSD=8.281e-009|RMSF=5.377e-006|Dipole=0.0201383,0.0205299,0.0413843|Q uadrupole=-0.3335268,0.0233641,0.3101627,-1.1497404,1.5980832,1.431876 |PG=C01 [X(C6H10)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 22:23:03 2014.