Entering Link 1 = C:\G09W\l1.exe PID= 5396. 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 24-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\gaucheHF.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; ------------- gauche HF opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.90688 -1.16294 -0.0182 C -0.29318 -0.83192 -1.18025 H 0.36824 0.00842 -1.2155 H -0.47006 -1.41091 -2.06251 C 0.90269 1.16533 -0.04122 C 0.18046 0.89615 -1.1559 H -0.48348 0.05724 -1.17357 H 0.27416 1.52252 -2.01832 H -1.56829 -2.00329 0.01705 H 1.56663 2.00424 -0.02355 C -0.65231 -0.32962 1.2516 H -0.74601 -0.956 2.11402 H -1.36845 0.46344 1.30728 C 0.76783 0.26381 1.20002 H 0.9447 0.8428 2.08228 H 1.48397 -0.52925 1.14434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,9) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,7) 0.9093 estimate D2E/DX2 ! ! R7 R(3,6) 0.9093 estimate D2E/DX2 ! ! R8 R(3,7) 0.8541 estimate D2E/DX2 ! ! R9 R(5,6) 1.3552 estimate D2E/DX2 ! ! R10 R(5,10) 1.07 estimate D2E/DX2 ! ! R11 R(5,14) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.07 estimate D2E/DX2 ! ! R13 R(6,8) 1.07 estimate D2E/DX2 ! ! R14 R(11,12) 1.07 estimate D2E/DX2 ! ! R15 R(11,13) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.54 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(9,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(1,2,7) 97.9187 estimate D2E/DX2 ! ! A7 A(3,2,4) 120.0 estimate D2E/DX2 ! ! A8 A(4,2,7) 120.0386 estimate D2E/DX2 ! ! A9 A(2,3,6) 129.5617 estimate D2E/DX2 ! ! A10 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A11 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A12 A(10,5,14) 120.0 estimate D2E/DX2 ! ! A13 A(3,6,5) 97.9187 estimate D2E/DX2 ! ! A14 A(3,6,8) 120.0387 estimate D2E/DX2 ! ! A15 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A16 A(5,6,8) 120.0 estimate D2E/DX2 ! ! A17 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A18 A(2,7,6) 129.5617 estimate D2E/DX2 ! ! A19 A(1,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(1,11,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A25 A(5,14,11) 109.4712 estimate D2E/DX2 ! ! A26 A(5,14,15) 109.4712 estimate D2E/DX2 ! ! A27 A(5,14,16) 109.4712 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.4712 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.4712 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -179.9998 estimate D2E/DX2 ! ! D2 D(9,1,2,4) 0.0002 estimate D2E/DX2 ! ! D3 D(9,1,2,7) 131.5979 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 0.0002 estimate D2E/DX2 ! ! D5 D(11,1,2,4) -179.9998 estimate D2E/DX2 ! ! D6 D(11,1,2,7) -48.4021 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -150.0 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 90.0 estimate D2E/DX2 ! ! D9 D(2,1,11,14) -30.0 estimate D2E/DX2 ! ! D10 D(9,1,11,12) 30.0 estimate D2E/DX2 ! ! D11 D(9,1,11,13) -90.0 estimate D2E/DX2 ! ! D12 D(9,1,11,14) 150.0 estimate D2E/DX2 ! ! D13 D(1,2,3,6) -69.8755 estimate D2E/DX2 ! ! D14 D(4,2,3,6) 110.1245 estimate D2E/DX2 ! ! D15 D(1,2,7,6) 119.0338 estimate D2E/DX2 ! ! D16 D(4,2,7,6) -109.3937 estimate D2E/DX2 ! ! D17 D(2,3,6,5) 119.0339 estimate D2E/DX2 ! ! D18 D(2,3,6,8) -109.3936 estimate D2E/DX2 ! ! D19 D(10,5,6,3) 131.5979 estimate D2E/DX2 ! ! D20 D(10,5,6,7) -179.9998 estimate D2E/DX2 ! ! D21 D(10,5,6,8) 0.0002 estimate D2E/DX2 ! ! D22 D(14,5,6,3) -48.4021 estimate D2E/DX2 ! ! D23 D(14,5,6,7) 0.0002 estimate D2E/DX2 ! ! D24 D(14,5,6,8) -179.9998 estimate D2E/DX2 ! ! D25 D(6,5,14,11) -30.0 estimate D2E/DX2 ! ! D26 D(6,5,14,15) -150.0 estimate D2E/DX2 ! ! D27 D(6,5,14,16) 90.0 estimate D2E/DX2 ! ! D28 D(10,5,14,11) 150.0 estimate D2E/DX2 ! ! D29 D(10,5,14,15) 30.0 estimate D2E/DX2 ! ! D30 D(10,5,14,16) -90.0 estimate D2E/DX2 ! ! D31 D(5,6,7,2) -69.8754 estimate D2E/DX2 ! ! D32 D(8,6,7,2) 110.1246 estimate D2E/DX2 ! ! D33 D(1,11,14,5) 60.0 estimate D2E/DX2 ! ! D34 D(1,11,14,15) 180.0 estimate D2E/DX2 ! ! D35 D(1,11,14,16) -60.0 estimate D2E/DX2 ! ! D36 D(12,11,14,5) 180.0 estimate D2E/DX2 ! ! D37 D(12,11,14,15) -60.0 estimate D2E/DX2 ! ! D38 D(12,11,14,16) 60.0 estimate D2E/DX2 ! ! D39 D(13,11,14,5) -60.0 estimate D2E/DX2 ! ! D40 D(13,11,14,15) 60.0 estimate D2E/DX2 ! ! D41 D(13,11,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906875 -1.162940 -0.018196 2 6 0 -0.293182 -0.831922 -1.180253 3 1 0 0.368237 0.008425 -1.215496 4 1 0 -0.470059 -1.410914 -2.062513 5 6 0 0.902687 1.165326 -0.041223 6 6 0 0.180459 0.896146 -1.155896 7 1 0 -0.483482 0.057236 -1.173567 8 1 0 0.274164 1.522525 -2.018317 9 1 0 -1.568291 -2.003289 0.017048 10 1 0 1.566625 2.004238 -0.023550 11 6 0 -0.652310 -0.329621 1.251598 12 1 0 -0.746012 -0.956002 2.114017 13 1 0 -1.368451 0.463437 1.307277 14 6 0 0.767825 0.263806 1.200016 15 1 0 0.944699 0.842800 2.082275 16 1 0 1.483966 -0.529252 1.144337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 2.105120 1.070000 0.000000 4 H 2.105120 1.070000 1.853294 0.000000 5 C 2.948875 2.591620 1.732909 3.550642 0.000000 6 C 2.591620 1.791968 0.909319 2.562743 1.355200 7 H 1.732909 0.909319 0.854146 1.716353 2.105120 8 H 3.550642 2.562743 1.716354 3.026695 2.105120 9 H 1.070000 2.105120 3.052261 2.425200 4.018613 10 H 4.018613 3.583385 2.615366 4.468637 1.070000 11 C 1.540000 2.509019 2.691159 3.490808 2.514809 12 H 2.148263 3.327561 3.641061 4.210285 3.444314 13 H 2.148263 3.003658 3.096369 3.959266 2.732978 14 C 2.514809 2.827019 2.461623 3.870548 1.540000 15 H 3.444314 3.870547 3.450186 4.925448 2.148263 16 H 2.732978 2.941697 2.665100 3.857386 2.148263 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 H 3.583385 2.615366 4.468637 0.000000 10 H 2.105120 3.052261 2.425200 5.088185 0.000000 11 C 2.827019 2.461623 3.870548 2.272510 3.463607 12 H 3.870547 3.450186 4.925448 2.483995 4.322095 13 H 2.941697 2.665100 3.857386 2.790944 3.572092 14 C 2.509019 2.691159 3.490808 3.463607 2.272510 15 H 3.327561 3.641061 4.210285 4.322095 2.483995 16 H 3.003658 3.096369 3.959266 3.572092 2.790944 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.540000 2.148263 2.148263 0.000000 15 H 2.148263 2.468846 2.468846 1.070000 0.000000 16 H 2.148263 2.468846 3.024610 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034818 1.474027 -0.040810 2 6 0 -0.363190 0.819073 -1.180887 3 1 0 -0.345921 -0.250459 -1.207383 4 1 0 -0.639724 1.371486 -2.054539 5 6 0 0.034818 -1.474027 -0.040810 6 6 0 0.363190 -0.819073 -1.180887 7 1 0 0.345921 0.250459 -1.207383 8 1 0 0.639724 -1.371486 -2.054539 9 1 0 -0.052090 2.543559 -0.014312 10 1 0 0.052090 -2.543559 -0.014312 11 6 0 0.363190 0.678965 1.216595 12 1 0 0.086652 1.231378 2.090246 13 1 0 1.420957 0.517636 1.216595 14 6 0 -0.363190 -0.678965 1.216595 15 1 0 -0.086652 -1.231378 2.090246 16 1 0 -1.420957 -0.517636 1.216595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373043 2.6292969 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 243.2857386441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.009844740 A.U. after 16 cycles Convg = 0.2396D-08 -V/T = 1.9921 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63375 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34355 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30633 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99296 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484747 0.526015 -0.005553 -0.028927 0.023438 -0.108052 2 C 0.526015 6.670510 0.656746 0.337461 -0.108052 -0.797740 3 H -0.005553 0.656746 0.989370 -0.033573 -0.146138 -0.481879 4 H -0.028927 0.337461 -0.033573 0.400724 0.002212 0.025017 5 C 0.023438 -0.108052 -0.146138 0.002212 5.484747 0.526015 6 C -0.108052 -0.797740 -0.481879 0.025017 0.526015 6.670510 7 H -0.146138 -0.481879 -0.459109 0.021145 -0.005553 0.656746 8 H 0.002212 0.025017 0.021145 -0.001514 -0.028927 0.337461 9 H 0.412172 -0.041535 0.002209 -0.003486 -0.000165 -0.000621 10 H -0.000165 -0.000621 -0.002574 0.000002 0.412172 -0.041535 11 C 0.309623 -0.131917 -0.013654 0.002787 -0.103940 0.030683 12 H -0.040888 0.004917 0.000388 -0.000079 0.004551 -0.001362 13 H -0.057976 -0.004262 -0.000915 0.000050 -0.007446 0.011675 14 C -0.103940 0.030683 0.020808 -0.000568 0.309623 -0.131917 15 H 0.004551 -0.001362 -0.000690 0.000008 -0.040888 0.004917 16 H -0.007446 0.011675 0.004336 -0.000124 -0.057976 -0.004262 7 8 9 10 11 12 1 C -0.146138 0.002212 0.412172 -0.000165 0.309623 -0.040888 2 C -0.481879 0.025017 -0.041535 -0.000621 -0.131917 0.004917 3 H -0.459109 0.021145 0.002209 -0.002574 -0.013654 0.000388 4 H 0.021145 -0.001514 -0.003486 0.000002 0.002787 -0.000079 5 C -0.005553 -0.028927 -0.000165 0.412172 -0.103940 0.004551 6 C 0.656746 0.337461 -0.000621 -0.041535 0.030683 -0.001362 7 H 0.989370 -0.033573 -0.002574 0.002209 0.020808 -0.000690 8 H -0.033573 0.400724 0.000002 -0.003486 -0.000568 0.000008 9 H -0.002574 0.000002 0.422575 0.000000 -0.025381 -0.000976 10 H 0.002209 -0.003486 0.000000 0.422575 0.002461 -0.000044 11 C 0.020808 -0.000568 -0.025381 0.002461 5.473726 0.377190 12 H -0.000690 0.000008 -0.000976 -0.000044 0.377190 0.502183 13 H 0.004336 -0.000124 0.000319 0.000196 0.391505 -0.025563 14 C -0.013654 0.002787 0.002461 -0.025381 0.210389 -0.033481 15 H 0.000388 -0.000079 -0.000044 -0.000976 -0.033481 -0.003746 16 H -0.000915 0.000050 0.000196 0.000319 -0.054040 0.000467 13 14 15 16 1 C -0.057976 -0.103940 0.004551 -0.007446 2 C -0.004262 0.030683 -0.001362 0.011675 3 H -0.000915 0.020808 -0.000690 0.004336 4 H 0.000050 -0.000568 0.000008 -0.000124 5 C -0.007446 0.309623 -0.040888 -0.057976 6 C 0.011675 -0.131917 0.004917 -0.004262 7 H 0.004336 -0.013654 0.000388 -0.000915 8 H -0.000124 0.002787 -0.000079 0.000050 9 H 0.000319 0.002461 -0.000044 0.000196 10 H 0.000196 -0.025381 -0.000976 0.000319 11 C 0.391505 0.210389 -0.033481 -0.054040 12 H -0.025563 -0.033481 -0.003746 0.000467 13 H 0.503204 -0.054040 0.000467 0.002980 14 C -0.054040 5.473726 0.377190 0.391505 15 H 0.000467 0.377190 0.502183 -0.025563 16 H 0.002980 0.391505 -0.025563 0.503204 Mulliken atomic charges: 1 1 C -0.263673 2 C -0.695657 3 H 0.449083 4 H 0.278867 5 C -0.263673 6 C -0.695657 7 H 0.449083 8 H 0.278867 9 H 0.234849 10 H 0.234849 11 C -0.456190 12 H 0.217125 13 H 0.235596 14 C -0.456190 15 H 0.217125 16 H 0.235596 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028824 2 C 0.032293 5 C -0.028824 6 C 0.032293 11 C -0.003469 14 C -0.003469 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9279 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9363 YY= -37.8421 ZZ= -34.6378 XY= -0.1046 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4642 YY= 0.6300 ZZ= 3.8343 XY= -0.1046 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.1374 XYY= 0.0000 XXY= 0.0000 XXZ= 2.2339 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1995 XYZ= 2.1197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.6081 YYYY= -306.5041 ZZZZ= -294.5709 XXXY= 6.0007 XXXZ= 0.0000 YYYX= -1.0350 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.4813 XXZZ= -68.5537 YYZZ= -99.5765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.1275 N-N= 2.432857386441D+02 E-N=-1.024390503947D+03 KE= 2.328571768929D+02 Symmetry A KE= 1.171604573633D+02 Symmetry B KE= 1.156967195296D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012356826 -0.016802796 0.035909448 2 6 0.032817724 -0.483533683 0.004037228 3 1 0.246773994 -0.359161563 -0.049932007 4 1 -0.000957009 0.010346522 -0.009922613 5 6 -0.008844027 0.014801372 0.037778514 6 6 -0.031036857 0.482519030 0.033320018 7 1 -0.249474818 0.360700363 -0.006723171 8 1 -0.000017248 -0.009791437 -0.010514375 9 1 -0.008513887 0.006087860 -0.003707139 10 1 0.008107202 -0.005856150 -0.004823896 11 6 0.003143805 -0.029317254 -0.023715352 12 1 -0.006711878 -0.005911115 0.009590096 13 1 -0.006892227 0.010660019 0.001207349 14 6 -0.005308163 0.030550401 -0.021686382 15 1 0.007608325 0.005400363 0.009214662 16 1 0.006948239 -0.010691933 -0.000032380 ------------------------------------------------------------------- Cartesian Forces: Max 0.483533683 RMS 0.134025239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.395521569 RMS 0.064231472 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.01142 0.01267 0.01460 0.01859 Eigenvalues --- 0.03256 0.03259 0.03846 0.04097 0.04225 Eigenvalues --- 0.05469 0.05494 0.06253 0.08540 0.08672 Eigenvalues --- 0.08722 0.11081 0.12301 0.13454 0.14691 Eigenvalues --- 0.16000 0.16000 0.17771 0.18254 0.19044 Eigenvalues --- 0.25099 0.26898 0.27725 0.27970 0.35218 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.48405 0.51060 Eigenvalues --- 0.52311 0.63743 RFO step: Lambda=-3.77422189D-01 EMin= 5.75366652D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.03110691 RMS(Int)= 0.00099302 Iteration 2 RMS(Cart)= 0.00061705 RMS(Int)= 0.00052092 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00052092 ClnCor: largest displacement from symmetrization is 1.35D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911 R2 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224 R3 2.91018 0.01797 0.00000 0.00217 0.00213 2.91231 R4 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051 R5 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380 R6 1.71836 0.39552 0.00000 0.19273 0.19220 1.91056 R7 1.71836 0.39552 0.00000 0.19273 0.19220 1.91056 R8 1.61410 0.13864 0.00000 0.08382 0.08727 1.70138 R9 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911 R10 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224 R11 2.91018 0.01797 0.00000 0.00217 0.00213 2.91231 R12 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051 R13 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380 R14 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R15 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R16 2.91018 0.02425 0.00000 0.01668 0.01683 2.92701 R17 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R18 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 A1 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240 A2 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625 A3 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452 A4 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488 A5 2.09440 0.02513 0.00000 0.01537 0.01538 2.10977 A6 1.70900 -0.02278 0.00000 -0.00791 -0.00744 1.70157 A7 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853 A8 2.09507 0.00719 0.00000 -0.00268 -0.00250 2.09257 A9 2.26128 -0.00038 0.00000 -0.00308 -0.00170 2.25958 A10 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240 A11 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625 A12 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452 A13 1.70900 -0.02278 0.00000 -0.00791 -0.00744 1.70157 A14 2.09507 0.00719 0.00000 -0.00268 -0.00250 2.09257 A15 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488 A16 2.09440 0.02513 0.00000 0.01537 0.01538 2.10977 A17 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853 A18 2.26128 -0.00038 0.00000 -0.00308 -0.00170 2.25958 A19 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A20 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A21 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A22 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 A23 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A24 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A25 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A26 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A27 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A28 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A29 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A30 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 D1 -3.14159 0.01381 0.00000 0.00818 0.00743 -3.13416 D2 0.00000 0.01475 0.00000 0.00698 0.00689 0.00689 D3 2.29682 0.02161 0.00000 0.00702 0.00757 2.30439 D4 0.00000 0.01689 0.00000 0.01467 0.01405 0.01406 D5 -3.14159 0.01783 0.00000 0.01347 0.01351 -3.12808 D6 -0.84478 0.02469 0.00000 0.01350 0.01419 -0.83058 D7 -2.61799 0.01032 0.00000 0.00276 0.00257 -2.61543 D8 1.57080 0.01829 0.00000 0.00956 0.00942 1.58022 D9 -0.52360 0.03167 0.00000 0.01683 0.01645 -0.50715 D10 0.52360 0.01340 0.00000 0.00924 0.00920 0.53280 D11 -1.57080 0.02136 0.00000 0.01605 0.01605 -1.55474 D12 2.61799 0.03475 0.00000 0.02332 0.02308 2.64107 D13 -1.21956 0.01386 0.00000 0.00467 0.00504 -1.21452 D14 1.92204 0.01292 0.00000 0.00587 0.00557 1.92761 D15 2.07753 -0.02209 0.00000 -0.01588 -0.01622 2.06132 D16 -1.90928 -0.00355 0.00000 -0.00409 -0.00388 -1.91316 D17 2.07753 -0.02209 0.00000 -0.01588 -0.01622 2.06132 D18 -1.90928 -0.00355 0.00000 -0.00409 -0.00388 -1.91316 D19 2.29682 0.02161 0.00000 0.00702 0.00757 2.30439 D20 -3.14159 0.01381 0.00000 0.00818 0.00743 -3.13416 D21 0.00000 0.01475 0.00000 0.00698 0.00689 0.00689 D22 -0.84478 0.02469 0.00000 0.01350 0.01419 -0.83058 D23 0.00000 0.01689 0.00000 0.01467 0.01405 0.01406 D24 -3.14159 0.01783 0.00000 0.01347 0.01351 -3.12808 D25 -0.52360 0.03167 0.00000 0.01683 0.01645 -0.50715 D26 -2.61799 0.01032 0.00000 0.00276 0.00257 -2.61543 D27 1.57080 0.01829 0.00000 0.00956 0.00942 1.58022 D28 2.61799 0.03475 0.00000 0.02332 0.02308 2.64107 D29 0.52360 0.01340 0.00000 0.00924 0.00920 0.53280 D30 -1.57080 0.02136 0.00000 0.01605 0.01605 -1.55474 D31 -1.21956 0.01386 0.00000 0.00467 0.00504 -1.21452 D32 1.92204 0.01292 0.00000 0.00587 0.00557 1.92761 D33 1.04720 0.03142 0.00000 0.01446 0.01401 1.06120 D34 -3.14159 0.02264 0.00000 0.01298 0.01281 -3.12878 D35 -1.04720 0.01684 0.00000 0.00801 0.00775 -1.03945 D36 -3.14159 0.02264 0.00000 0.01298 0.01281 -3.12878 D37 -1.04720 0.01385 0.00000 0.01151 0.01162 -1.03558 D38 1.04720 0.00805 0.00000 0.00653 0.00656 1.05376 D39 -1.04720 0.01684 0.00000 0.00801 0.00775 -1.03945 D40 1.04720 0.00805 0.00000 0.00653 0.00656 1.05376 D41 -3.14159 0.00226 0.00000 0.00156 0.00150 -3.14009 Item Value Threshold Converged? Maximum Force 0.395522 0.000450 NO RMS Force 0.064231 0.000300 NO Maximum Displacement 0.104538 0.001800 NO RMS Displacement 0.031395 0.001200 NO Predicted change in Energy=-1.579124D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918441 -1.194080 -0.010189 2 6 0 -0.306551 -0.887044 -1.184750 3 1 0 0.385768 -0.038820 -1.225973 4 1 0 -0.492137 -1.463157 -2.068259 5 6 0 0.915041 1.196017 -0.032676 6 6 0 0.193482 0.951465 -1.158652 7 1 0 -0.501808 0.104934 -1.179756 8 1 0 0.295731 1.575059 -2.023297 9 1 0 -1.590646 -2.025245 0.039530 10 1 0 1.591072 2.025002 -0.002139 11 6 0 -0.652037 -0.342075 1.246074 12 1 0 -0.748136 -0.970384 2.111899 13 1 0 -1.368949 0.456209 1.301167 14 6 0 0.767061 0.276540 1.195226 15 1 0 0.946649 0.857281 2.080747 16 1 0 1.483900 -0.521703 1.138607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359513 0.000000 3 H 2.124551 1.095668 0.000000 4 H 2.118912 1.070951 1.873206 0.000000 5 C 3.012429 2.675576 1.796916 3.632486 0.000000 6 C 2.675576 1.905474 1.011025 2.669805 1.359513 7 H 1.796916 1.011025 0.900330 1.802343 2.124551 8 H 3.632486 2.669805 1.802343 3.139031 2.118912 9 H 1.070125 2.107905 3.074670 2.442425 4.081692 10 H 4.081692 3.671452 2.685124 4.558055 1.070125 11 C 1.541130 2.515007 2.698151 3.502456 2.540997 12 H 2.140631 3.327137 3.646222 4.216880 3.472557 13 H 2.155474 3.018742 3.116171 3.975651 2.746464 14 C 2.540997 2.858471 2.471242 3.906720 1.541130 15 H 3.472557 3.908536 3.471596 4.966768 2.140631 16 H 2.746464 2.955872 2.651473 3.882660 2.155474 6 7 8 9 10 6 C 0.000000 7 H 1.095668 0.000000 8 H 1.070951 1.873206 0.000000 9 H 3.671452 2.685124 4.558055 0.000000 10 H 2.107905 3.074670 2.442425 5.150686 0.000000 11 C 2.858471 2.471242 3.906720 2.273719 3.491795 12 H 3.908536 3.471596 4.966768 2.473311 4.348952 13 H 2.955872 2.651473 3.882660 2.792578 3.594641 14 C 2.515007 2.698151 3.502456 3.491795 2.273719 15 H 3.327137 3.646222 4.216880 4.348952 2.473311 16 H 3.018742 3.116171 3.975651 3.594641 2.792578 11 12 13 14 15 11 C 0.000000 12 H 1.074085 0.000000 13 H 1.074362 1.754383 0.000000 14 C 1.548906 2.165855 2.146169 0.000000 15 H 2.165855 2.492714 2.476003 1.074085 0.000000 16 H 2.146169 2.476003 3.020179 1.074362 1.754383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013141 1.506157 -0.032410 2 6 0 -0.369347 0.878231 -1.184409 3 1 0 -0.394574 -0.216702 -1.215619 4 1 0 -0.625539 1.439472 -2.059800 5 6 0 0.013141 -1.506157 -0.032410 6 6 0 0.369347 -0.878231 -1.184409 7 1 0 0.394574 0.216702 -1.215619 8 1 0 0.625539 -1.439472 -2.059800 9 1 0 0.007215 2.575333 0.007778 10 1 0 -0.007215 -2.575333 0.007778 11 6 0 0.369347 0.680705 1.211541 12 1 0 0.105482 1.241885 2.088530 13 1 0 1.427240 0.493311 1.210777 14 6 0 -0.369347 -0.680705 1.211541 15 1 0 -0.105482 -1.241885 2.088530 16 1 0 -1.427240 -0.493311 1.210777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8625699 4.3158667 2.5580691 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 240.0058571004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.171700221 A.U. after 14 cycles Convg = 0.8289D-08 -V/T = 1.9940 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022367251 -0.004090755 0.001372855 2 6 0.010860986 -0.394695250 0.021734880 3 1 0.149345181 -0.254462876 -0.031144395 4 1 -0.006013502 0.000417985 -0.005963154 5 6 -0.022124834 0.003952638 0.003712314 6 6 -0.007726703 0.392909486 0.044012950 7 1 -0.150971930 0.255389719 -0.002979894 8 1 0.005418337 -0.000078889 -0.006521620 9 1 -0.012110153 0.007194108 -0.000186785 10 1 0.012018948 -0.007142143 -0.001726434 11 6 0.006100485 -0.020326950 -0.019099487 12 1 -0.003847637 -0.002236470 0.007871952 13 1 -0.007377003 0.006117835 -0.000163804 14 6 -0.007835890 0.021315700 -0.017304075 15 1 0.004584255 0.001816780 0.007580083 16 1 0.007312209 -0.006080918 -0.001195385 ------------------------------------------------------------------- Cartesian Forces: Max 0.394695250 RMS 0.101278929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.294444546 RMS 0.048499570 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.62D-01 DEPred=-1.58D-01 R= 1.02D+00 SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2683D-01 Trust test= 1.02D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04185732 RMS(Int)= 0.02649749 Iteration 2 RMS(Cart)= 0.02340427 RMS(Int)= 0.00272065 Iteration 3 RMS(Cart)= 0.00069020 RMS(Int)= 0.00253526 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00253526 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00253526 ClnCor: largest displacement from symmetrization is 3.15D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478 R2 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271 R3 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R4 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437 R5 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740 R6 1.91056 0.29444 0.38439 0.00000 0.38098 2.29154 R7 1.91056 0.29444 0.38439 0.00000 0.38098 2.29154 R8 1.70138 0.10008 0.17455 0.00000 0.19030 1.89168 R9 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478 R10 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271 R11 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R12 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437 R13 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740 R14 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R15 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R16 2.92701 0.01434 0.03366 0.00000 0.03478 2.96179 R17 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R18 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 A1 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879 A2 2.09625 0.00682 0.00370 0.00000 0.00279 2.09903 A3 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518 A4 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480 A5 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082 A6 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869 A7 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757 A8 2.09257 0.01221 -0.00500 0.00000 -0.00411 2.08846 A9 2.25958 0.01764 -0.00339 0.00000 0.00363 2.26321 A10 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879 A11 2.09625 0.00682 0.00370 0.00000 0.00279 2.09903 A12 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518 A13 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869 A14 2.09257 0.01221 -0.00500 0.00000 -0.00411 2.08846 A15 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480 A16 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082 A17 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757 A18 2.25958 0.01764 -0.00339 0.00000 0.00363 2.26321 A19 1.89467 -0.02356 -0.03193 0.00000 -0.03235 1.86232 A20 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A21 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A22 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 A23 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A24 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A25 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A26 1.89467 -0.02356 -0.03193 0.00000 -0.03235 1.86232 A27 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A28 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A29 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A30 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 D1 -3.13416 -0.00050 0.01486 0.00000 0.01080 -3.12336 D2 0.00689 0.01070 0.01378 0.00000 0.01322 0.02011 D3 2.30439 0.02379 0.01514 0.00000 0.01779 2.32217 D4 0.01406 0.00243 0.02811 0.00000 0.02477 0.03883 D5 -3.12808 0.01363 0.02703 0.00000 0.02719 -3.10089 D6 -0.83058 0.02672 0.02839 0.00000 0.03176 -0.79882 D7 -2.61543 0.00930 0.00514 0.00000 0.00402 -2.61140 D8 1.58022 0.01584 0.01884 0.00000 0.01801 1.59823 D9 -0.50715 0.02388 0.03290 0.00000 0.03053 -0.47662 D10 0.53280 0.01220 0.01840 0.00000 0.01807 0.55086 D11 -1.55474 0.01874 0.03210 0.00000 0.03206 -1.52269 D12 2.64107 0.02679 0.04616 0.00000 0.04458 2.68565 D13 -1.21452 0.01728 0.01007 0.00000 0.01191 -1.20261 D14 1.92761 0.00622 0.01114 0.00000 0.00956 1.93717 D15 2.06132 -0.01783 -0.03243 0.00000 -0.03426 2.02706 D16 -1.91316 -0.00308 -0.00775 0.00000 -0.00680 -1.91995 D17 2.06132 -0.01783 -0.03243 0.00000 -0.03426 2.02706 D18 -1.91316 -0.00308 -0.00775 0.00000 -0.00680 -1.91995 D19 2.30439 0.02379 0.01514 0.00000 0.01779 2.32217 D20 -3.13416 -0.00050 0.01486 0.00000 0.01080 -3.12336 D21 0.00689 0.01070 0.01378 0.00000 0.01322 0.02011 D22 -0.83058 0.02672 0.02839 0.00000 0.03176 -0.79882 D23 0.01406 0.00243 0.02811 0.00000 0.02477 0.03883 D24 -3.12808 0.01363 0.02703 0.00000 0.02719 -3.10089 D25 -0.50715 0.02388 0.03290 0.00000 0.03053 -0.47662 D26 -2.61543 0.00930 0.00514 0.00000 0.00402 -2.61140 D27 1.58022 0.01584 0.01884 0.00000 0.01801 1.59823 D28 2.64107 0.02679 0.04616 0.00000 0.04458 2.68565 D29 0.53280 0.01220 0.01840 0.00000 0.01807 0.55086 D30 -1.55474 0.01874 0.03210 0.00000 0.03206 -1.52269 D31 -1.21452 0.01728 0.01007 0.00000 0.01191 -1.20261 D32 1.92761 0.00622 0.01114 0.00000 0.00956 1.93717 D33 1.06120 0.02504 0.02801 0.00000 0.02544 1.08664 D34 -3.12878 0.01862 0.02562 0.00000 0.02467 -3.10411 D35 -1.03945 0.01414 0.01550 0.00000 0.01403 -1.02542 D36 -3.12878 0.01862 0.02562 0.00000 0.02467 -3.10411 D37 -1.03558 0.01220 0.02324 0.00000 0.02390 -1.01168 D38 1.05376 0.00772 0.01312 0.00000 0.01326 1.06701 D39 -1.03945 0.01414 0.01550 0.00000 0.01403 -1.02542 D40 1.05376 0.00772 0.01312 0.00000 0.01326 1.06701 D41 -3.14009 0.00323 0.00300 0.00000 0.00262 -3.13748 Item Value Threshold Converged? Maximum Force 0.294445 0.000450 NO RMS Force 0.048500 0.000300 NO Maximum Displacement 0.208570 0.001800 NO RMS Displacement 0.062996 0.001200 NO Predicted change in Energy=-1.856064D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942343 -1.257198 0.006385 2 6 0 -0.337741 -0.997069 -1.192648 3 1 0 0.412348 -0.133207 -1.246510 4 1 0 -0.539921 -1.567143 -2.078735 5 6 0 0.940574 1.258207 -0.015056 6 6 0 0.224064 1.061836 -1.163508 7 1 0 -0.529977 0.200226 -1.192532 8 1 0 0.342572 1.679584 -2.032620 9 1 0 -1.634334 -2.069945 0.085707 10 1 0 1.639067 2.067248 0.042030 11 6 0 -0.650806 -0.367979 1.233656 12 1 0 -0.749971 -1.000190 2.106440 13 1 0 -1.370311 0.439773 1.287753 14 6 0 0.764722 0.303075 1.184402 15 1 0 0.948034 0.887344 2.076761 16 1 0 1.484023 -0.504561 1.126034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367805 0.000000 3 H 2.160623 1.145335 0.000000 4 H 2.146097 1.072852 1.911960 0.000000 5 C 3.142148 2.847293 1.931717 3.799110 0.000000 6 C 2.847293 2.134376 1.212629 2.886667 1.367805 7 H 1.931717 1.212629 1.001033 1.977131 2.160623 8 H 3.799110 2.886667 1.977131 3.364841 2.146097 9 H 1.070374 2.113388 3.116836 2.476965 4.209144 10 H 4.209144 3.849966 2.829695 4.738611 1.070374 11 C 1.543341 2.526007 2.708623 3.524517 2.595429 12 H 2.124451 3.324744 3.653070 4.228622 3.529737 13 H 2.169049 3.046818 3.150979 4.006307 2.776208 14 C 2.595429 2.925092 2.494763 3.980939 1.543341 15 H 3.529737 3.986635 3.517472 5.050412 2.124451 16 H 2.776208 2.989594 2.629707 3.936493 2.169049 6 7 8 9 10 6 C 0.000000 7 H 1.145335 0.000000 8 H 1.072852 1.911960 0.000000 9 H 3.849966 2.829695 4.738611 0.000000 10 H 2.113388 3.116836 2.476965 5.275740 0.000000 11 C 2.925092 2.494763 3.980939 2.276357 3.548778 12 H 3.986635 3.517472 5.050412 2.451496 4.402099 13 H 2.989594 2.629707 3.936493 2.795229 3.640997 14 C 2.526007 2.708623 3.524517 3.548778 2.276357 15 H 3.324744 3.653070 4.228622 4.402099 2.451496 16 H 3.046818 3.150979 4.006307 3.640997 2.795229 11 12 13 14 15 11 C 0.000000 12 H 1.082255 0.000000 13 H 1.083087 1.768775 0.000000 14 C 1.567310 2.200670 2.141900 0.000000 15 H 2.200670 2.539072 2.489493 1.082255 0.000000 16 H 2.141900 2.489493 3.010838 1.083087 1.768775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024733 1.570880 -0.015091 2 6 0 -0.376941 0.998402 -1.190599 3 1 0 -0.480092 -0.141523 -1.232104 4 1 0 -0.595795 1.573394 -2.069518 5 6 0 -0.024733 -1.570880 -0.015091 6 6 0 0.376941 -0.998402 -1.190599 7 1 0 0.480092 0.141523 -1.232104 8 1 0 0.595795 -1.573394 -2.069518 9 1 0 0.112252 2.635480 0.053215 10 1 0 -0.112252 -2.635480 0.053215 11 6 0 0.376941 0.687045 1.200098 12 1 0 0.134172 1.262426 2.083997 13 1 0 1.434932 0.455255 1.197960 14 6 0 -0.376941 -0.687045 1.200098 15 1 0 -0.134172 -1.262426 2.083997 16 1 0 -1.434932 -0.455255 1.197960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8526267 3.9066626 2.4170211 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 234.1784949821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.377155952 A.U. after 14 cycles Convg = 0.2874D-08 -V/T = 1.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032656886 0.011665521 -0.029615591 2 6 0.013741042 -0.203919103 0.036778437 3 1 0.053074348 -0.173688420 -0.016034500 4 1 -0.005778053 -0.004889934 -0.000732472 5 6 -0.035354173 -0.010128737 -0.026965367 6 6 -0.009656269 0.201591796 0.048907815 7 1 -0.053909595 0.174164304 -0.001486482 8 1 0.005694869 0.004937329 -0.001012484 9 1 -0.010088570 0.005713281 0.002982452 10 1 0.010311605 -0.005840355 0.001696143 11 6 0.004171002 -0.007598970 -0.012289587 12 1 0.000928462 0.004573169 0.005248959 13 1 -0.006551140 -0.001598239 -0.000296588 14 6 -0.005300686 0.008242609 -0.011407790 15 1 -0.000437115 -0.004853115 0.005058032 16 1 0.006497388 0.001628865 -0.000830977 ------------------------------------------------------------------- Cartesian Forces: Max 0.203919103 RMS 0.057361421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.165769165 RMS 0.027391595 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68283. Iteration 1 RMS(Cart)= 0.05669964 RMS(Int)= 0.06509166 Iteration 2 RMS(Cart)= 0.02998953 RMS(Int)= 0.02971953 Iteration 3 RMS(Cart)= 0.02737472 RMS(Int)= 0.00517525 Iteration 4 RMS(Cart)= 0.00079368 RMS(Int)= 0.00507695 Iteration 5 RMS(Cart)= 0.00000428 RMS(Int)= 0.00507694 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00507694 ClnCor: largest displacement from symmetrization is 1.39D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893 R2 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351 R3 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R4 2.16437 0.00331 0.15794 0.00000 0.15426 2.31863 R5 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344 R6 2.29154 0.16577 0.64112 0.00000 0.63324 2.92477 R7 2.29154 0.16577 0.64112 0.00000 0.63324 2.92477 R8 1.89168 0.05497 0.32025 0.00000 0.34788 2.23956 R9 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893 R10 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351 R11 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R12 2.16437 0.00331 0.15794 0.00000 0.15426 2.31863 R13 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344 R14 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R15 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R16 2.96179 -0.00271 0.05853 0.00000 0.06240 3.02419 R17 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R18 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 A1 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A2 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068 A3 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09778 A4 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729 A5 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481 A6 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66870 A7 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101 A8 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306 A9 2.26321 0.01253 0.00611 0.00000 0.01963 2.28284 A10 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A11 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068 A12 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09778 A13 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66870 A14 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306 A15 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729 A16 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481 A17 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101 A18 2.26321 0.01253 0.00611 0.00000 0.01963 2.28284 A19 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A20 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A21 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A22 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 A23 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A24 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A25 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A26 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A27 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A28 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A29 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A30 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 D1 -3.12336 -0.00254 0.01817 0.00000 0.00889 -3.11446 D2 0.02011 0.00541 0.02224 0.00000 0.02065 0.04076 D3 2.32217 0.01460 0.02993 0.00000 0.03387 2.35605 D4 0.03883 -0.00055 0.04169 0.00000 0.03416 0.07299 D5 -3.10089 0.00741 0.04576 0.00000 0.04592 -3.05497 D6 -0.79882 0.01659 0.05345 0.00000 0.05913 -0.73969 D7 -2.61140 0.00761 0.00677 0.00000 0.00369 -2.60771 D8 1.59823 0.01047 0.03032 0.00000 0.02793 1.62616 D9 -0.47662 0.01170 0.05138 0.00000 0.04425 -0.43236 D10 0.55086 0.00946 0.03040 0.00000 0.02924 0.58011 D11 -1.52269 0.01233 0.05394 0.00000 0.05349 -1.46920 D12 2.68565 0.01355 0.07501 0.00000 0.06981 2.75546 D13 -1.20261 0.01214 0.02004 0.00000 0.02354 -1.17908 D14 1.93717 0.00448 0.01609 0.00000 0.01280 1.94997 D15 2.02706 -0.00834 -0.05765 0.00000 -0.06156 1.96550 D16 -1.91995 -0.00346 -0.01144 0.00000 -0.01037 -1.93032 D17 2.02706 -0.00834 -0.05765 0.00000 -0.06156 1.96550 D18 -1.91995 -0.00346 -0.01144 0.00000 -0.01037 -1.93032 D19 2.32217 0.01460 0.02993 0.00000 0.03387 2.35605 D20 -3.12336 -0.00254 0.01817 0.00000 0.00889 -3.11446 D21 0.02011 0.00541 0.02224 0.00000 0.02065 0.04076 D22 -0.79882 0.01659 0.05345 0.00000 0.05913 -0.73969 D23 0.03883 -0.00055 0.04169 0.00000 0.03416 0.07299 D24 -3.10089 0.00741 0.04576 0.00000 0.04592 -3.05497 D25 -0.47662 0.01170 0.05138 0.00000 0.04425 -0.43236 D26 -2.61140 0.00761 0.00677 0.00000 0.00369 -2.60771 D27 1.59823 0.01047 0.03032 0.00000 0.02793 1.62616 D28 2.68565 0.01355 0.07501 0.00000 0.06981 2.75546 D29 0.55086 0.00946 0.03040 0.00000 0.02924 0.58011 D30 -1.52269 0.01233 0.05394 0.00000 0.05349 -1.46920 D31 -1.20261 0.01214 0.02004 0.00000 0.02354 -1.17908 D32 1.93717 0.00448 0.01609 0.00000 0.01280 1.94997 D33 1.08664 0.01213 0.04280 0.00000 0.03580 1.12244 D34 -3.10411 0.01049 0.04151 0.00000 0.03888 -3.06523 D35 -1.02542 0.00778 0.02361 0.00000 0.01952 -1.00589 D36 -3.10411 0.01049 0.04151 0.00000 0.03888 -3.06523 D37 -1.01168 0.00885 0.04022 0.00000 0.04197 -0.96971 D38 1.06701 0.00614 0.02231 0.00000 0.02261 1.08962 D39 -1.02542 0.00778 0.02361 0.00000 0.01952 -1.00589 D40 1.06701 0.00614 0.02231 0.00000 0.02261 1.08962 D41 -3.13748 0.00343 0.00441 0.00000 0.00325 -3.13423 Item Value Threshold Converged? Maximum Force 0.165769 0.000450 NO RMS Force 0.027392 0.000300 NO Maximum Displacement 0.350819 0.001800 NO RMS Displacement 0.107181 0.001200 NO Predicted change in Energy=-6.331312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984678 -1.366080 0.036002 2 6 0 -0.402737 -1.182291 -1.202381 3 1 0 0.435243 -0.289341 -1.279033 4 1 0 -0.629899 -1.741697 -2.093084 5 6 0 0.985813 1.365433 0.016256 6 6 0 0.288318 1.247482 -1.169330 7 1 0 -0.555456 0.357833 -1.214227 8 1 0 0.431228 1.854890 -2.045983 9 1 0 -1.704587 -2.147752 0.167604 10 1 0 1.716988 2.140686 0.120970 11 6 0 -0.646739 -0.414114 1.207866 12 1 0 -0.746164 -1.052777 2.092993 13 1 0 -1.373358 0.407051 1.260863 14 6 0 0.758341 0.350528 1.161652 15 1 0 0.943101 0.940572 2.066604 16 1 0 1.484585 -0.470423 1.100788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380589 0.000000 3 H 2.214691 1.226966 0.000000 4 H 2.190882 1.076052 1.976497 0.000000 5 C 3.368144 3.147070 2.172367 4.088288 0.000000 6 C 3.147070 2.526350 1.547723 3.260618 1.380589 7 H 2.172367 1.547723 1.185123 2.277269 2.214691 8 H 4.088288 3.260618 2.277269 3.750152 2.190882 9 H 1.070794 2.122213 3.182031 2.535852 4.427599 10 H 4.427599 4.157725 3.083491 5.048050 1.070794 11 C 1.547161 2.541441 2.714943 3.557953 2.692944 12 H 2.094340 3.315751 3.653644 4.243980 3.627716 13 H 2.189829 3.087990 3.194850 4.052013 2.834296 14 C 2.692944 3.047341 2.543770 4.110708 1.547161 15 H 3.627716 4.123602 3.600541 5.193448 2.094340 16 H 2.834296 3.061589 2.607193 4.035839 2.189829 6 7 8 9 10 6 C 0.000000 7 H 1.226966 0.000000 8 H 1.076052 1.976497 0.000000 9 H 4.157725 3.083491 5.048050 0.000000 10 H 2.122213 3.182031 2.535852 5.486352 0.000000 11 C 3.047341 2.543770 4.110708 2.281817 3.646306 12 H 4.123602 3.600541 5.193448 2.413435 4.489343 13 H 3.061589 2.607193 4.035839 2.798561 3.722242 14 C 2.541441 2.714943 3.557953 3.646306 2.281817 15 H 3.315751 3.653644 4.243980 4.489343 2.413435 16 H 3.087990 3.194850 4.052013 3.722242 2.798561 11 12 13 14 15 11 C 0.000000 12 H 1.096005 0.000000 13 H 1.097769 1.793575 0.000000 14 C 1.600332 2.258361 2.134754 0.000000 15 H 2.258361 2.612996 2.509949 1.096005 0.000000 16 H 2.134754 2.509949 2.993897 1.097769 1.793575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240192 1.666855 -0.015764 2 6 0 0.596116 1.113668 1.198043 3 1 0 0.581938 -0.111705 1.258909 4 1 0 0.868614 1.661752 2.083051 5 6 0 -0.240192 -1.666855 -0.015764 6 6 0 -0.596116 -1.113668 1.198043 7 1 0 -0.581938 0.111705 1.258909 8 1 0 -0.868614 -1.661752 2.083051 9 1 0 0.258973 2.730924 -0.134100 10 1 0 -0.258973 -2.730924 -0.134100 11 6 0 -0.240192 0.763265 -1.176136 12 1 0 0.084769 1.303745 -2.072522 13 1 0 -1.334633 0.677946 -1.172197 14 6 0 0.240192 -0.763265 -1.176136 15 1 0 -0.084769 -1.303745 -2.072522 16 1 0 1.334633 -0.677946 -1.172197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8732354 3.3107659 2.1872606 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 225.9025963141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.522133183 A.U. after 14 cycles Convg = 0.2565D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043195049 0.026970513 -0.061787934 2 6 0.034062700 -0.036835703 0.050745098 3 1 -0.020948574 -0.128885130 -0.005220504 4 1 -0.003032842 -0.005375411 0.005385084 5 6 -0.048942284 -0.023696016 -0.058771773 6 6 -0.028989597 0.033945293 0.055673349 7 1 0.020690161 0.129032362 -0.000200231 8 1 0.003544864 0.005083686 0.005355594 9 1 -0.006541714 0.004355423 0.005597201 10 1 0.007032875 -0.004635263 0.004705889 11 6 -0.004215731 0.008355652 -0.002308641 12 1 0.007322110 0.015614721 0.002032172 13 1 -0.004850309 -0.013151578 -0.000089665 14 6 0.003955604 -0.008207444 -0.003148046 15 1 -0.007136073 -0.015720716 0.001870316 16 1 0.004853762 0.013149611 0.000162091 ------------------------------------------------------------------- Cartesian Forces: Max 0.129032362 RMS 0.034959386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066718404 RMS 0.018452313 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.017 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00041. Iteration 1 RMS(Cart)= 0.05704060 RMS(Int)= 0.06446755 Iteration 2 RMS(Cart)= 0.03099434 RMS(Int)= 0.02750073 Iteration 3 RMS(Cart)= 0.02678213 RMS(Int)= 0.00424246 Iteration 4 RMS(Cart)= 0.00057194 RMS(Int)= 0.00418660 Iteration 5 RMS(Cart)= 0.00000267 RMS(Int)= 0.00418660 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00418660 ClnCor: largest displacement from symmetrization is 3.78D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63043 R2 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430 R3 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R4 2.31863 -0.06672 0.15432 0.00000 0.15235 2.47098 R5 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949 R6 2.92477 0.06670 0.63350 0.00000 0.62775 3.55252 R7 2.92477 0.06670 0.63350 0.00000 0.62775 3.55252 R8 2.23956 0.02748 0.34802 0.00000 0.36572 2.60528 R9 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63043 R10 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430 R11 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R12 2.31863 -0.06672 0.15432 0.00000 0.15235 2.47098 R13 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949 R14 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R15 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R16 3.02419 -0.02260 0.06243 0.00000 0.06719 3.09138 R17 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R18 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 A1 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A2 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A3 2.09778 -0.01520 0.00260 0.00000 0.00460 2.10237 A4 2.02729 -0.00221 -0.03752 0.00000 -0.04226 1.98503 A5 2.19481 -0.00268 0.05401 0.00000 0.05668 2.25149 A6 1.66870 -0.00735 -0.02000 0.00000 -0.02213 1.64656 A7 2.06101 0.00486 -0.01657 0.00000 -0.01474 2.04627 A8 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847 A9 2.28284 0.00103 0.01964 0.00000 0.02830 2.31114 A10 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A11 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A12 2.09778 -0.01520 0.00260 0.00000 0.00460 2.10237 A13 1.66870 -0.00735 -0.02000 0.00000 -0.02213 1.64656 A14 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847 A15 2.02729 -0.00221 -0.03752 0.00000 -0.04226 1.98503 A16 2.19481 -0.00268 0.05401 0.00000 0.05668 2.25149 A17 2.06101 0.00486 -0.01657 0.00000 -0.01474 2.04627 A18 2.28284 0.00103 0.01964 0.00000 0.02830 2.31114 A19 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A20 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A21 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A22 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 A23 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A24 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A25 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A26 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A27 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A28 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A29 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A30 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 D1 -3.11446 0.00025 0.00890 0.00000 0.00080 -3.11366 D2 0.04076 0.00228 0.02066 0.00000 0.01907 0.05983 D3 2.35605 0.00506 0.03389 0.00000 0.03446 2.39050 D4 0.07299 0.00059 0.03417 0.00000 0.02777 0.10076 D5 -3.05497 0.00261 0.04594 0.00000 0.04604 -3.00893 D6 -0.73969 0.00539 0.05916 0.00000 0.06143 -0.67826 D7 -2.60771 0.00827 0.00369 0.00000 0.00031 -2.60741 D8 1.62616 0.00727 0.02794 0.00000 0.02507 1.65124 D9 -0.43236 0.00238 0.04427 0.00000 0.03570 -0.39667 D10 0.58011 0.00819 0.02926 0.00000 0.02785 0.60795 D11 -1.46920 0.00719 0.05351 0.00000 0.05261 -1.41659 D12 2.75546 0.00231 0.06984 0.00000 0.06324 2.81869 D13 -1.17908 0.00749 0.02355 0.00000 0.02597 -1.15311 D14 1.94997 0.00557 0.01281 0.00000 0.01063 1.96060 D15 1.96550 0.00045 -0.06158 0.00000 -0.06433 1.90117 D16 -1.93032 -0.00356 -0.01037 0.00000 -0.01069 -1.94101 D17 1.96550 0.00045 -0.06158 0.00000 -0.06433 1.90117 D18 -1.93032 -0.00356 -0.01037 0.00000 -0.01069 -1.94101 D19 2.35605 0.00506 0.03389 0.00000 0.03446 2.39050 D20 -3.11446 0.00025 0.00890 0.00000 0.00080 -3.11366 D21 0.04076 0.00228 0.02066 0.00000 0.01907 0.05983 D22 -0.73969 0.00539 0.05916 0.00000 0.06143 -0.67826 D23 0.07299 0.00059 0.03417 0.00000 0.02777 0.10076 D24 -3.05497 0.00261 0.04594 0.00000 0.04604 -3.00893 D25 -0.43236 0.00238 0.04427 0.00000 0.03570 -0.39667 D26 -2.60771 0.00827 0.00369 0.00000 0.00031 -2.60741 D27 1.62616 0.00727 0.02794 0.00000 0.02507 1.65124 D28 2.75546 0.00231 0.06984 0.00000 0.06324 2.81869 D29 0.58011 0.00819 0.02926 0.00000 0.02785 0.60795 D30 -1.46920 0.00719 0.05351 0.00000 0.05261 -1.41659 D31 -1.17908 0.00749 0.02355 0.00000 0.02597 -1.15311 D32 1.94997 0.00557 0.01281 0.00000 0.01063 1.96060 D33 1.12244 0.00338 0.03581 0.00000 0.02790 1.15034 D34 -3.06523 0.00497 0.03890 0.00000 0.03583 -3.02939 D35 -1.00589 0.00351 0.01953 0.00000 0.01495 -0.99095 D36 -3.06523 0.00497 0.03890 0.00000 0.03583 -3.02939 D37 -0.96971 0.00657 0.04199 0.00000 0.04377 -0.92594 D38 1.08962 0.00511 0.02262 0.00000 0.02288 1.11251 D39 -1.00589 0.00351 0.01953 0.00000 0.01495 -0.99095 D40 1.08962 0.00511 0.02262 0.00000 0.02288 1.11251 D41 -3.13423 0.00364 0.00325 0.00000 0.00199 -3.13223 Item Value Threshold Converged? Maximum Force 0.066718 0.000450 NO RMS Force 0.018452 0.000300 NO Maximum Displacement 0.350674 0.001800 NO RMS Displacement 0.108751 0.001200 NO Predicted change in Energy=-2.033945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028145 -1.477616 0.067749 2 6 0 -0.480080 -1.367680 -1.207046 3 1 0 0.436487 -0.440555 -1.307694 4 1 0 -0.728236 -1.916353 -2.102683 5 6 0 1.032389 1.475198 0.049721 6 6 0 0.365346 1.433050 -1.171278 7 1 0 -0.559028 0.510373 -1.234409 8 1 0 0.528658 2.030063 -2.055413 9 1 0 -1.769459 -2.227969 0.254619 10 1 0 1.790045 2.216241 0.205642 11 6 0 -0.640120 -0.462613 1.174921 12 1 0 -0.734620 -1.107203 2.073331 13 1 0 -1.376566 0.369519 1.227490 14 6 0 0.748746 0.400724 1.132161 15 1 0 0.929881 0.995953 2.051105 16 1 0 1.484703 -0.431130 1.069343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391963 0.000000 3 H 2.261080 1.307588 0.000000 4 H 2.234548 1.079254 2.041217 0.000000 5 C 3.600726 3.456730 2.422351 4.385802 0.000000 6 C 3.456730 2.925768 1.879911 3.644439 1.391963 7 H 2.422351 1.879911 1.378654 2.582931 2.261080 8 H 4.385802 3.644439 2.582931 4.142006 2.234548 9 H 1.071214 2.130507 3.240659 2.595790 4.648202 10 H 4.648202 4.471425 3.343781 5.361756 1.071214 11 C 1.551329 2.553140 2.706094 3.586615 2.796153 12 H 2.060515 3.300531 3.639676 4.253687 3.726407 13 H 2.208688 3.122260 3.220332 4.090915 2.900470 14 C 2.796153 3.179489 2.599644 4.244353 1.551329 15 H 3.726407 4.265009 3.686262 5.337118 2.060515 16 H 2.900470 3.149515 2.597913 4.143034 2.208688 6 7 8 9 10 6 C 0.000000 7 H 1.307588 0.000000 8 H 1.079254 2.041217 0.000000 9 H 4.471425 3.343781 5.361756 0.000000 10 H 2.130507 3.240659 2.595790 5.694161 0.000000 11 C 3.179489 2.599644 4.244353 2.288852 3.744524 12 H 4.265009 3.686262 5.337118 2.373757 4.572469 13 H 3.149515 2.597913 4.143034 2.801390 3.805519 14 C 2.553140 2.706094 3.586615 3.744524 2.288852 15 H 3.300531 3.639676 4.253687 4.572469 2.373757 16 H 3.122260 3.220332 4.090915 3.805519 2.801390 11 12 13 14 15 11 C 0.000000 12 H 1.109760 0.000000 13 H 1.112456 1.818859 0.000000 14 C 1.635888 2.315171 2.127677 0.000000 15 H 2.315171 2.682223 2.527935 1.109760 0.000000 16 H 2.127677 2.527935 2.975383 1.112456 1.818859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226033 1.786118 -0.048836 2 6 0 0.626333 1.322020 1.200937 3 1 0 0.689078 0.018515 1.282950 4 1 0 0.858165 1.884836 2.092161 5 6 0 -0.226033 -1.786118 -0.048836 6 6 0 -0.626333 -1.322020 1.200937 7 1 0 -0.689078 -0.018515 1.282950 8 1 0 -0.858165 -1.884836 2.092161 9 1 0 0.169978 2.842002 -0.220490 10 1 0 -0.169978 -2.842002 -0.220490 11 6 0 -0.226033 0.786092 -1.145289 12 1 0 0.087862 1.338230 -2.055333 13 1 0 -1.331672 0.663230 -1.140157 14 6 0 0.226033 -0.786092 -1.145289 15 1 0 -0.087862 -1.338230 -2.055333 16 1 0 1.331672 -0.663230 -1.140157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9449352 2.8196154 1.9734737 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.9710184403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.545385222 A.U. after 13 cycles Convg = 0.3891D-08 -V/T = 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049934927 0.033307722 -0.087474824 2 6 0.043769091 0.032512212 0.061079987 3 1 -0.054247845 -0.102945137 -0.001194800 4 1 -0.001114719 -0.004435940 0.010191749 5 6 -0.058109685 -0.028650139 -0.084007025 6 6 -0.037848649 -0.035885394 0.063113075 7 1 0.054154234 0.102998472 -0.000768873 8 1 0.002089911 0.003880323 0.010264857 9 1 -0.004050721 0.003984484 0.007674004 10 1 0.004751541 -0.004383778 0.007027100 11 6 -0.016456253 0.021097501 0.007961621 12 1 0.012489576 0.026279706 -0.000232357 13 1 -0.003285797 -0.023551945 0.000332174 14 6 0.017084015 -0.021455170 0.005206949 15 1 -0.012522916 -0.026260711 -0.000467019 16 1 0.003363290 0.023507794 0.001293383 ------------------------------------------------------------------- Cartesian Forces: Max 0.102998472 RMS 0.037587553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.096591351 RMS 0.021470129 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00868 0.01387 0.01492 0.02069 Eigenvalues --- 0.02847 0.02961 0.03317 0.03548 0.03674 Eigenvalues --- 0.04311 0.05170 0.05443 0.06562 0.10530 Eigenvalues --- 0.10606 0.11515 0.12675 0.13082 0.13894 Eigenvalues --- 0.15749 0.15917 0.15975 0.18009 0.19290 Eigenvalues --- 0.22272 0.26783 0.27388 0.28109 0.29271 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.39316 0.50722 Eigenvalues --- 0.52452 0.53542 RFO step: Lambda=-8.37927715D-02 EMin= 4.60848257D-03 Quartic linear search produced a step of -0.20607. Iteration 1 RMS(Cart)= 0.06050389 RMS(Int)= 0.00216073 Iteration 2 RMS(Cart)= 0.00201234 RMS(Int)= 0.00105096 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00105095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105095 ClnCor: largest displacement from symmetrization is 6.53D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63043 -0.07754 -0.00443 -0.11522 -0.11932 2.51110 R2 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758 R3 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90036 R4 2.47098 -0.09659 -0.03140 -0.17280 -0.20428 2.26671 R5 2.03949 -0.00595 -0.00125 -0.00876 -0.01001 2.02948 R6 3.55252 0.02124 -0.12936 0.13165 0.00101 3.55353 R7 3.55252 0.02124 -0.12936 0.13165 0.00101 3.55353 R8 2.60528 0.01809 -0.07536 0.09229 0.01850 2.62378 R9 2.63043 -0.07754 -0.00443 -0.11522 -0.11932 2.51110 R10 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758 R11 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90036 R12 2.47098 -0.09659 -0.03140 -0.17280 -0.20428 2.26671 R13 2.03949 -0.00595 -0.00125 -0.00876 -0.01001 2.02948 R14 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R15 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R16 3.09138 -0.03326 -0.01385 -0.06847 -0.08241 3.00897 R17 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R18 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 A1 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884 A2 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266 A3 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022 A4 1.98503 0.00113 0.00871 -0.00775 0.00086 1.98588 A5 2.25149 -0.00488 -0.01168 -0.01040 -0.02167 2.22981 A6 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952 A7 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677 A8 2.07847 0.00831 0.00095 0.03001 0.03125 2.10971 A9 2.31114 -0.00207 -0.00583 -0.00302 -0.00829 2.30286 A10 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884 A11 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266 A12 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022 A13 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952 A14 2.07847 0.00831 0.00095 0.03001 0.03125 2.10971 A15 1.98503 0.00113 0.00871 -0.00775 0.00086 1.98588 A16 2.25149 -0.00488 -0.01168 -0.01040 -0.02167 2.22981 A17 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677 A18 2.31114 -0.00207 -0.00583 -0.00302 -0.00829 2.30286 A19 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A20 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A21 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07206 A22 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 A23 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A24 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A25 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07206 A26 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A27 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A28 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A29 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A30 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 D1 -3.11366 0.00166 -0.00017 -0.01198 -0.01146 -3.12512 D2 0.05983 0.00147 -0.00393 0.00234 -0.00140 0.05843 D3 2.39050 0.00305 -0.00710 0.00220 -0.00299 2.38751 D4 0.10076 0.00086 -0.00572 -0.01844 -0.02430 0.07645 D5 -3.00893 0.00067 -0.00949 -0.00412 -0.01425 -3.02318 D6 -0.67826 0.00226 -0.01266 -0.00426 -0.01584 -0.69410 D7 -2.60741 0.01009 -0.00006 0.05061 0.05253 -2.55488 D8 1.65124 0.00727 -0.00517 0.04845 0.04432 1.69556 D9 -0.39667 -0.00143 -0.00736 -0.00682 -0.01391 -0.41058 D10 0.60795 0.00847 -0.00574 0.04109 0.03719 0.64515 D11 -1.41659 0.00565 -0.01084 0.03893 0.02898 -1.38761 D12 2.81869 -0.00305 -0.01303 -0.01634 -0.02925 2.78944 D13 -1.15311 0.00698 -0.00535 0.05346 0.04768 -1.10542 D14 1.96060 0.00698 -0.00219 0.04046 0.03786 1.99846 D15 1.90117 0.00205 0.01326 -0.01647 -0.00413 1.89704 D16 -1.94101 -0.00391 0.00220 -0.03776 -0.03610 -1.97711 D17 1.90117 0.00205 0.01326 -0.01647 -0.00413 1.89704 D18 -1.94101 -0.00391 0.00220 -0.03776 -0.03610 -1.97711 D19 2.39050 0.00305 -0.00710 0.00220 -0.00299 2.38751 D20 -3.11366 0.00166 -0.00017 -0.01198 -0.01146 -3.12512 D21 0.05983 0.00147 -0.00393 0.00234 -0.00140 0.05843 D22 -0.67826 0.00226 -0.01266 -0.00426 -0.01584 -0.69410 D23 0.10076 0.00086 -0.00572 -0.01844 -0.02430 0.07645 D24 -3.00893 0.00067 -0.00949 -0.00412 -0.01425 -3.02318 D25 -0.39667 -0.00143 -0.00736 -0.00682 -0.01391 -0.41058 D26 -2.60741 0.01009 -0.00006 0.05061 0.05253 -2.55488 D27 1.65124 0.00727 -0.00517 0.04845 0.04432 1.69556 D28 2.81869 -0.00305 -0.01303 -0.01634 -0.02925 2.78944 D29 0.60795 0.00847 -0.00574 0.04109 0.03719 0.64515 D30 -1.41659 0.00565 -0.01084 0.03893 0.02898 -1.38761 D31 -1.15311 0.00698 -0.00535 0.05346 0.04768 -1.10542 D32 1.96060 0.00698 -0.00219 0.04046 0.03786 1.99846 D33 1.15034 0.00150 -0.00575 0.03449 0.02764 1.17798 D34 -3.02939 0.00401 -0.00738 0.03787 0.03141 -2.99798 D35 -0.99095 0.00245 -0.00308 0.02350 0.02003 -0.97092 D36 -3.02939 0.00401 -0.00738 0.03787 0.03141 -2.99798 D37 -0.92594 0.00653 -0.00902 0.04125 0.03518 -0.89076 D38 1.11251 0.00497 -0.00472 0.02688 0.02380 1.13631 D39 -0.99095 0.00245 -0.00308 0.02350 0.02003 -0.97092 D40 1.11251 0.00497 -0.00472 0.02688 0.02380 1.13631 D41 -3.13223 0.00341 -0.00041 0.01250 0.01242 -3.11981 Item Value Threshold Converged? Maximum Force 0.096591 0.000450 NO RMS Force 0.021470 0.000300 NO Maximum Displacement 0.185412 0.001800 NO RMS Displacement 0.061208 0.001200 NO Predicted change in Energy=-5.323112D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973344 -1.401301 0.028088 2 6 0 -0.431153 -1.330554 -1.183020 3 1 0 0.406228 -0.478310 -1.289087 4 1 0 -0.682486 -1.910947 -2.050982 5 6 0 0.973870 1.401002 0.011375 6 6 0 0.318828 1.394551 -1.144757 7 1 0 -0.527040 0.547143 -1.216744 8 1 0 0.488016 2.021747 -1.999966 9 1 0 -1.722800 -2.141462 0.232278 10 1 0 1.741250 2.130950 0.183185 11 6 0 -0.640846 -0.419298 1.159789 12 1 0 -0.697743 -1.009272 2.077647 13 1 0 -1.403922 0.366935 1.205964 14 6 0 0.747918 0.358293 1.114705 15 1 0 0.893329 0.897837 2.053597 16 1 0 1.509895 -0.427313 1.045487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328819 0.000000 3 H 2.118982 1.199490 0.000000 4 H 2.160294 1.073956 1.954029 0.000000 5 C 3.412452 3.295765 2.354832 4.238612 0.000000 6 C 3.295765 2.826682 1.880447 3.570741 1.328819 7 H 2.354832 1.880447 1.388445 2.600447 2.118982 8 H 4.238612 3.570741 2.600447 4.103505 2.160294 9 H 1.072947 2.080624 3.100546 2.519656 4.457564 10 H 4.457564 4.309044 3.279955 5.215642 1.072947 11 C 1.534807 2.522521 2.663989 3.540593 2.690660 12 H 2.104836 3.287285 3.582676 4.225970 3.587923 13 H 2.167821 3.087879 3.196304 4.039420 2.854861 14 C 2.690660 3.085766 2.568048 4.149347 1.534807 15 H 3.587923 4.146766 3.647544 5.217281 2.104836 16 H 2.854861 3.090267 2.582811 4.073797 2.167821 6 7 8 9 10 6 C 0.000000 7 H 1.199490 0.000000 8 H 1.073956 1.954029 0.000000 9 H 4.309044 3.279955 5.215642 0.000000 10 H 2.080624 3.100546 2.519656 5.500505 0.000000 11 C 3.085766 2.568048 4.149347 2.235341 3.623796 12 H 4.146766 3.647544 5.217281 2.395408 4.404392 13 H 3.090267 2.582811 4.073797 2.709576 3.748324 14 C 2.522521 2.663989 3.540593 3.623796 2.235341 15 H 3.287285 3.582676 4.225970 4.404392 2.395408 16 H 3.087879 3.196304 4.039420 3.748324 2.709576 11 12 13 14 15 11 C 0.000000 12 H 1.092598 0.000000 13 H 1.096621 1.775517 0.000000 14 C 1.592277 2.210753 2.153791 0.000000 15 H 2.210753 2.483778 2.505533 1.092598 0.000000 16 H 2.153791 2.505533 3.024386 1.096621 1.775517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243291 1.688791 -0.016311 2 6 0 0.655505 1.252137 1.169089 3 1 0 0.691918 0.056520 1.258250 4 1 0 0.913680 1.837084 2.031970 5 6 0 -0.243291 -1.688791 -0.016311 6 6 0 -0.655505 -1.252137 1.169089 7 1 0 -0.691918 -0.056520 1.258250 8 1 0 -0.913680 -1.837084 2.031970 9 1 0 0.189481 2.743717 -0.204594 10 1 0 -0.189481 -2.743717 -0.204594 11 6 0 -0.243291 0.758054 -1.135507 12 1 0 0.068170 1.240016 -2.065279 13 1 0 -1.338501 0.703663 -1.123969 14 6 0 0.243291 -0.758054 -1.135507 15 1 0 -0.068170 -1.240016 -2.065279 16 1 0 1.338501 -0.703663 -1.123969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0486800 3.0547085 2.1204847 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 224.9343136597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.613492173 A.U. after 11 cycles Convg = 0.5220D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009822835 0.007780051 -0.019118896 2 6 0.052957497 0.025833640 0.012820415 3 1 -0.036753012 -0.088956201 -0.006950587 4 1 -0.000739777 -0.004837932 0.006077662 5 6 -0.011615783 -0.006758515 -0.018491768 6 6 -0.051565557 -0.026626701 0.016378297 7 1 0.036155437 0.089296670 -0.005584735 8 1 0.001326636 0.004503568 0.006232876 9 1 -0.004278517 0.002274520 0.003914176 10 1 0.004625324 -0.002472114 0.003360796 11 6 0.000971850 0.010042019 0.000565440 12 1 0.003740434 0.010004210 0.000182396 13 1 -0.001343104 -0.009857940 0.000051205 14 6 -0.000939624 -0.010060380 0.000110565 15 1 -0.003731975 -0.010009029 -0.000004961 16 1 0.001367336 0.009844134 0.000457119 ------------------------------------------------------------------- Cartesian Forces: Max 0.089296670 RMS 0.024053739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070306384 RMS 0.012271403 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.81D-02 DEPred=-5.32D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4478D+00 Trust test= 1.28D+00 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00910 0.01441 0.01541 0.02091 Eigenvalues --- 0.02934 0.03177 0.03381 0.03707 0.03765 Eigenvalues --- 0.04566 0.05284 0.05542 0.06593 0.10069 Eigenvalues --- 0.10082 0.11615 0.12295 0.12811 0.13369 Eigenvalues --- 0.15644 0.15804 0.15954 0.18062 0.18761 Eigenvalues --- 0.20048 0.22980 0.26882 0.27197 0.28017 Eigenvalues --- 0.29201 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37239 0.37627 0.50339 Eigenvalues --- 0.51785 0.61847 RFO step: Lambda=-3.20366319D-02 EMin= 5.00928839D-03 Quartic linear search produced a step of 0.74832. Iteration 1 RMS(Cart)= 0.04820331 RMS(Int)= 0.01400210 Iteration 2 RMS(Cart)= 0.01162279 RMS(Int)= 0.00300421 Iteration 3 RMS(Cart)= 0.00012337 RMS(Int)= 0.00299751 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00299751 ClnCor: largest displacement from symmetrization is 9.56D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664 R2 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709 R3 2.90036 -0.00491 -0.02336 -0.00232 -0.02474 2.87563 R4 2.26671 -0.07031 -0.15286 -0.13330 -0.28468 1.98203 R5 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018 R6 3.55353 0.02446 0.00076 0.21890 0.21154 3.76507 R7 3.55353 0.02446 0.00076 0.21890 0.21154 3.76507 R8 2.62378 0.02121 0.01385 0.16492 0.19570 2.81948 R9 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664 R10 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709 R11 2.90036 -0.00491 -0.02336 -0.00232 -0.02474 2.87563 R12 2.26671 -0.07031 -0.15286 -0.13330 -0.28468 1.98203 R13 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018 R14 2.06471 -0.00544 -0.02427 0.00307 -0.02119 2.04352 R15 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R16 3.00897 -0.01674 -0.06167 -0.01459 -0.07535 2.93362 R17 2.06471 -0.00544 -0.02427 0.00307 -0.02119 2.04352 R18 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 A1 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190 A2 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202 A3 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834 A4 1.98588 0.00357 0.00064 0.02371 0.02399 2.00988 A5 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195 A6 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622 A7 2.06677 0.00120 0.01534 -0.01049 0.00389 2.07066 A8 2.10971 0.00483 0.02338 0.01674 0.04300 2.15271 A9 2.30286 0.00029 -0.00620 -0.00044 -0.00086 2.30200 A10 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190 A11 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202 A12 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834 A13 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622 A14 2.10971 0.00483 0.02338 0.01674 0.04300 2.15271 A15 1.98588 0.00357 0.00064 0.02371 0.02399 2.00988 A16 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195 A17 2.06677 0.00120 0.01534 -0.01049 0.00389 2.07066 A18 2.30286 0.00029 -0.00620 -0.00044 -0.00086 2.30200 A19 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A20 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A21 2.07206 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A22 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 A23 1.91018 -0.00390 -0.05397 0.02070 -0.03188 1.87830 A24 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A25 2.07206 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A26 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A27 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A28 1.91018 -0.00390 -0.05397 0.02070 -0.03188 1.87830 A29 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A30 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 D1 -3.12512 -0.00092 -0.00857 -0.00655 -0.01876 3.13930 D2 0.05843 -0.00052 -0.00105 -0.01837 -0.01969 0.03874 D3 2.38751 0.00170 -0.00224 0.00402 0.00743 2.39494 D4 0.07645 -0.00138 -0.01819 -0.00733 -0.02975 0.04670 D5 -3.02318 -0.00098 -0.01066 -0.01916 -0.03068 -3.05386 D6 -0.69410 0.00124 -0.01185 0.00323 -0.00356 -0.69766 D7 -2.55488 0.00427 0.03931 -0.00467 0.03574 -2.51913 D8 1.69556 0.00405 0.03317 0.01189 0.04549 1.74104 D9 -0.41058 0.00001 -0.01041 0.01964 0.00817 -0.40241 D10 0.64515 0.00352 0.02783 -0.00615 0.02325 0.66840 D11 -1.38761 0.00329 0.02169 0.01042 0.03299 -1.35461 D12 2.78944 -0.00074 -0.02189 0.01816 -0.00432 2.78512 D13 -1.10542 0.00534 0.03568 0.04606 0.08179 -1.02363 D14 1.99846 0.00482 0.02833 0.05652 0.08176 2.08022 D15 1.89704 0.00001 -0.00309 -0.03700 -0.04351 1.85353 D16 -1.97711 -0.00404 -0.02701 -0.03585 -0.06329 -2.04040 D17 1.89704 0.00001 -0.00309 -0.03700 -0.04351 1.85353 D18 -1.97711 -0.00404 -0.02701 -0.03585 -0.06329 -2.04040 D19 2.38751 0.00170 -0.00224 0.00402 0.00743 2.39494 D20 -3.12512 -0.00092 -0.00857 -0.00655 -0.01876 3.13930 D21 0.05843 -0.00052 -0.00105 -0.01837 -0.01969 0.03874 D22 -0.69410 0.00124 -0.01185 0.00323 -0.00356 -0.69766 D23 0.07645 -0.00138 -0.01819 -0.00733 -0.02975 0.04670 D24 -3.02318 -0.00098 -0.01066 -0.01916 -0.03068 -3.05386 D25 -0.41058 0.00001 -0.01041 0.01964 0.00817 -0.40241 D26 -2.55488 0.00427 0.03931 -0.00467 0.03574 -2.51913 D27 1.69556 0.00405 0.03317 0.01189 0.04549 1.74104 D28 2.78944 -0.00074 -0.02189 0.01816 -0.00432 2.78512 D29 0.64515 0.00352 0.02783 -0.00615 0.02325 0.66840 D30 -1.38761 0.00329 0.02169 0.01042 0.03299 -1.35461 D31 -1.10542 0.00534 0.03568 0.04606 0.08179 -1.02363 D32 1.99846 0.00482 0.02833 0.05652 0.08176 2.08022 D33 1.17798 0.00120 0.02069 0.00241 0.02092 1.19890 D34 -2.99798 0.00243 0.02351 0.00728 0.03125 -2.96674 D35 -0.97092 0.00149 0.01499 0.00321 0.01709 -0.95382 D36 -2.99798 0.00243 0.02351 0.00728 0.03125 -2.96674 D37 -0.89076 0.00365 0.02633 0.01215 0.04157 -0.84918 D38 1.13631 0.00272 0.01781 0.00807 0.02742 1.16373 D39 -0.97092 0.00149 0.01499 0.00321 0.01709 -0.95382 D40 1.13631 0.00272 0.01781 0.00807 0.02742 1.16373 D41 -3.11981 0.00178 0.00929 0.00400 0.01327 -3.10654 Item Value Threshold Converged? Maximum Force 0.070306 0.000450 NO RMS Force 0.012271 0.000300 NO Maximum Displacement 0.213539 0.001800 NO RMS Displacement 0.054680 0.001200 NO Predicted change in Energy=-4.267640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937099 -1.363401 0.008828 2 6 0 -0.388605 -1.329926 -1.169318 3 1 0 0.344097 -0.590768 -1.299185 4 1 0 -0.641985 -1.951955 -2.001009 5 6 0 0.935860 1.364107 -0.006377 6 6 0 0.277774 1.393072 -1.127127 7 1 0 -0.465860 0.660143 -1.226598 8 1 0 0.452555 2.059883 -1.944223 9 1 0 -1.702881 -2.084567 0.244501 10 1 0 1.722436 2.073426 0.194146 11 6 0 -0.632312 -0.394386 1.141848 12 1 0 -0.677779 -0.948219 2.069527 13 1 0 -1.410949 0.358984 1.181331 14 6 0 0.737653 0.334368 1.096333 15 1 0 0.872526 0.837261 2.044117 16 1 0 1.514569 -0.418022 1.020763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.299998 0.000000 3 H 1.987291 1.048843 0.000000 4 H 2.114931 1.069033 1.821468 0.000000 5 C 3.308703 3.219387 2.417245 4.179046 0.000000 6 C 3.219387 2.803668 1.992391 3.577546 1.299998 7 H 2.417245 1.992391 1.492005 2.730163 1.987291 8 H 4.179046 3.577546 2.730163 4.158857 2.114931 9 H 1.077981 2.072605 2.967241 2.487046 4.349627 10 H 4.349627 4.230642 3.350789 5.158768 1.077981 11 C 1.521716 2.505218 2.636396 3.507658 2.621047 12 H 2.118043 3.274056 3.538393 4.192617 3.501437 13 H 2.136799 3.069716 3.183579 4.007372 2.815748 14 C 2.621047 3.028450 2.597936 4.089524 1.521716 15 H 3.501437 4.075944 3.673714 5.141646 2.118043 16 H 2.815748 3.041397 2.604229 4.016813 2.136799 6 7 8 9 10 6 C 0.000000 7 H 1.048843 0.000000 8 H 1.069033 1.821468 0.000000 9 H 4.230642 3.350789 5.158768 0.000000 10 H 2.072605 2.967241 2.487046 5.387414 0.000000 11 C 3.028450 2.597936 4.089524 2.192729 3.540208 12 H 4.075944 3.673714 5.141646 2.381773 4.290504 13 H 3.041397 2.604229 4.016813 2.633214 3.705663 14 C 2.505218 2.636396 3.507658 3.540208 2.192729 15 H 3.274056 3.538393 4.192617 4.290504 2.381773 16 H 3.069716 3.183579 4.007372 3.705663 2.633214 11 12 13 14 15 11 C 0.000000 12 H 1.081382 0.000000 13 H 1.084159 1.742185 0.000000 14 C 1.552405 2.143731 2.150423 0.000000 15 H 2.143731 2.364748 2.487450 1.081382 0.000000 16 H 2.150423 2.487450 3.031201 1.084159 1.742185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250561 1.635267 -0.002349 2 6 0 0.689593 1.220492 1.148828 3 1 0 0.724324 0.178534 1.263670 4 1 0 0.974818 1.836778 1.974461 5 6 0 -0.250561 -1.635267 -0.002349 6 6 0 -0.689593 -1.220492 1.148828 7 1 0 -0.724324 -0.178534 1.263670 8 1 0 -0.974818 -1.836778 1.974461 9 1 0 0.173818 2.688093 -0.220775 10 1 0 -0.173818 -2.688093 -0.220775 11 6 0 -0.250561 0.734649 -1.121895 12 1 0 0.045631 1.181493 -2.061037 13 1 0 -1.334449 0.718532 -1.103824 14 6 0 0.250561 -0.734649 -1.121895 15 1 0 -0.045631 -1.181493 -2.061037 16 1 0 1.334449 -0.718532 -1.103824 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1298933 3.1741074 2.2083128 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.7645867672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.651431597 A.U. after 12 cycles Convg = 0.3365D-08 -V/T = 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017496506 -0.006935854 0.021807821 2 6 0.009133832 -0.018974251 -0.008272240 3 1 0.017850183 -0.019964858 -0.015679780 4 1 -0.001654995 -0.005839722 0.002018372 5 6 0.019508101 0.005789744 0.020389402 6 6 -0.009829784 0.019370771 -0.006326739 7 1 -0.019208213 0.020738598 -0.012807621 8 1 0.001854432 0.005726092 0.002165210 9 1 -0.000970345 0.001442303 -0.001435557 10 1 0.000825765 -0.001359929 -0.001597290 11 6 0.003849470 0.001229590 -0.003266524 12 1 -0.000496878 -0.000567090 0.003157111 13 1 -0.003190794 0.000314910 -0.000002936 14 6 -0.004145705 -0.001060810 -0.002947592 15 1 0.000796194 0.000396554 0.003121642 16 1 0.003175243 -0.000306050 -0.000323279 ------------------------------------------------------------------- Cartesian Forces: Max 0.021807821 RMS 0.009997059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023745947 RMS 0.005511956 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.79D-02 DEPred=-4.27D-02 R= 8.89D-01 SS= 1.41D+00 RLast= 6.28D-01 DXNew= 1.4270D+00 1.8853D+00 Trust test= 8.89D-01 RLast= 6.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.00920 0.01496 0.01595 0.02142 Eigenvalues --- 0.02963 0.03244 0.03323 0.03686 0.03741 Eigenvalues --- 0.04663 0.05055 0.05295 0.06096 0.09865 Eigenvalues --- 0.09885 0.11539 0.12079 0.12694 0.13118 Eigenvalues --- 0.15903 0.15978 0.16084 0.18074 0.19199 Eigenvalues --- 0.21680 0.26778 0.26917 0.27771 0.28846 Eigenvalues --- 0.30600 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37263 0.37662 0.49753 Eigenvalues --- 0.51011 0.64867 RFO step: Lambda=-1.72316389D-02 EMin= 5.19237936D-03 Quartic linear search produced a step of 0.01714. Iteration 1 RMS(Cart)= 0.04489058 RMS(Int)= 0.00461233 Iteration 2 RMS(Cart)= 0.00445505 RMS(Int)= 0.00054415 Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00054393 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054393 ClnCor: largest displacement from symmetrization is 1.41D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463 R2 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605 R3 2.87563 0.00370 -0.00042 0.00336 0.00274 2.87837 R4 1.98203 0.01313 -0.00488 0.04076 0.03606 2.01809 R5 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225 R6 3.76507 0.01687 0.00363 0.23082 0.23445 3.99952 R7 3.76507 0.01687 0.00363 0.23082 0.23445 3.99952 R8 2.81948 0.01521 0.00335 0.17468 0.17831 2.99779 R9 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463 R10 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605 R11 2.87563 0.00370 -0.00042 0.00336 0.00274 2.87837 R12 1.98203 0.01313 -0.00488 0.04076 0.03606 2.01809 R13 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225 R14 2.04352 0.00302 -0.00036 0.00594 0.00558 2.04909 R15 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R16 2.93362 0.00627 -0.00129 0.01445 0.01316 2.94678 R17 2.04352 0.00302 -0.00036 0.00594 0.00558 2.04909 R18 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 A1 2.11190 0.00115 0.00040 0.00390 0.00434 2.11624 A2 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970 A3 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693 A4 2.00988 0.00078 0.00041 0.02074 0.02130 2.03117 A5 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913 A6 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 1.59149 A7 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177 A8 2.15271 0.00173 0.00074 0.02988 0.03135 2.18407 A9 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29388 A10 2.11190 0.00115 0.00040 0.00390 0.00434 2.11624 A11 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970 A12 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693 A13 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 1.59149 A14 2.15271 0.00173 0.00074 0.02988 0.03135 2.18407 A15 2.00988 0.00078 0.00041 0.02074 0.02130 2.03117 A16 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913 A17 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177 A18 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29388 A19 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A20 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A21 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369 A22 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 A23 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A24 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A25 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369 A26 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A27 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A28 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A29 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A30 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 D1 3.13930 0.00001 -0.00032 -0.02348 -0.02506 3.11424 D2 0.03874 -0.00136 -0.00034 -0.01357 -0.01416 0.02458 D3 2.39494 -0.00132 0.00013 0.00477 0.00597 2.40091 D4 0.04670 -0.00088 -0.00051 -0.04407 -0.04579 0.00091 D5 -3.05386 -0.00225 -0.00053 -0.03416 -0.03489 -3.08875 D6 -0.69766 -0.00221 -0.00006 -0.01581 -0.01476 -0.71242 D7 -2.51913 0.00062 0.00061 0.02915 0.02953 -2.48960 D8 1.74104 0.00251 0.00078 0.04380 0.04428 1.78533 D9 -0.40241 0.00041 0.00014 0.00748 0.00735 -0.39506 D10 0.66840 -0.00020 0.00040 0.00973 0.01001 0.67840 D11 -1.35461 0.00169 0.00057 0.02438 0.02476 -1.32985 D12 2.78512 -0.00041 -0.00007 -0.01194 -0.01217 2.77295 D13 -1.02363 0.00260 0.00140 0.11306 0.11427 -0.90936 D14 2.08022 0.00377 0.00140 0.10378 0.10403 2.18425 D15 1.85353 -0.00273 -0.00075 -0.07404 -0.07514 1.77840 D16 -2.04040 -0.00533 -0.00108 -0.08373 -0.08463 -2.12503 D17 1.85353 -0.00273 -0.00075 -0.07404 -0.07514 1.77840 D18 -2.04040 -0.00533 -0.00108 -0.08373 -0.08463 -2.12503 D19 2.39494 -0.00132 0.00013 0.00477 0.00597 2.40091 D20 3.13930 0.00001 -0.00032 -0.02348 -0.02506 3.11424 D21 0.03874 -0.00136 -0.00034 -0.01357 -0.01416 0.02458 D22 -0.69766 -0.00221 -0.00006 -0.01581 -0.01476 -0.71242 D23 0.04670 -0.00088 -0.00051 -0.04407 -0.04579 0.00091 D24 -3.05386 -0.00225 -0.00053 -0.03416 -0.03489 -3.08875 D25 -0.40241 0.00041 0.00014 0.00748 0.00735 -0.39506 D26 -2.51913 0.00062 0.00061 0.02915 0.02953 -2.48960 D27 1.74104 0.00251 0.00078 0.04380 0.04428 1.78533 D28 2.78512 -0.00041 -0.00007 -0.01194 -0.01217 2.77295 D29 0.66840 -0.00020 0.00040 0.00973 0.01001 0.67840 D30 -1.35461 0.00169 0.00057 0.02438 0.02476 -1.32985 D31 -1.02363 0.00260 0.00140 0.11306 0.11427 -0.90936 D32 2.08022 0.00377 0.00140 0.10378 0.10403 2.18425 D33 1.19890 0.00288 0.00036 0.05209 0.05238 1.25128 D34 -2.96674 0.00215 0.00054 0.04962 0.05012 -2.91661 D35 -0.95382 0.00138 0.00029 0.03336 0.03341 -0.92042 D36 -2.96674 0.00215 0.00054 0.04962 0.05012 -2.91661 D37 -0.84918 0.00142 0.00071 0.04715 0.04787 -0.80132 D38 1.16373 0.00066 0.00047 0.03089 0.03115 1.19488 D39 -0.95382 0.00138 0.00029 0.03336 0.03341 -0.92042 D40 1.16373 0.00066 0.00047 0.03089 0.03115 1.19488 D41 -3.10654 -0.00011 0.00023 0.01463 0.01443 -3.09212 Item Value Threshold Converged? Maximum Force 0.023746 0.000450 NO RMS Force 0.005512 0.000300 NO Maximum Displacement 0.210574 0.001800 NO RMS Displacement 0.048100 0.001200 NO Predicted change in Energy=-1.096976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957125 -1.385290 0.019208 2 6 0 -0.391062 -1.396621 -1.167458 3 1 0 0.343950 -0.643626 -1.349734 4 1 0 -0.639298 -2.063386 -1.966822 5 6 0 0.956838 1.385453 0.003222 6 6 0 0.280570 1.459575 -1.121899 7 1 0 -0.470383 0.715662 -1.273995 8 1 0 0.453417 2.169292 -1.903951 9 1 0 -1.726488 -2.093671 0.278306 10 1 0 1.749173 2.080747 0.225997 11 6 0 -0.639908 -0.388406 1.126293 12 1 0 -0.672467 -0.912569 2.074960 13 1 0 -1.432584 0.354191 1.158872 14 6 0 0.743720 0.329258 1.079826 15 1 0 0.867662 0.801356 2.048092 16 1 0 1.533984 -0.411964 0.996643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314812 0.000000 3 H 2.029005 1.067927 0.000000 4 H 2.122532 1.070130 1.833928 0.000000 5 C 3.367570 3.305642 2.514615 4.280562 0.000000 6 C 3.305642 2.934454 2.116455 3.737820 1.314812 7 H 2.514615 2.116455 1.586360 2.869085 2.029005 8 H 4.280562 3.737820 2.869085 4.371903 2.122532 9 H 1.077430 2.087935 3.006636 2.494695 4.402297 10 H 4.402297 4.314442 3.446707 5.261852 1.077430 11 C 1.523169 2.517879 2.676532 3.517516 2.637700 12 H 2.128524 3.290406 3.582452 4.202557 3.496804 13 H 2.133235 3.092236 3.231844 4.030378 2.847519 14 C 2.637700 3.052323 2.647467 4.113338 1.523169 15 H 3.496804 4.093318 3.729272 5.157248 2.128524 16 H 2.847519 3.059197 2.641085 4.028954 2.133235 6 7 8 9 10 6 C 0.000000 7 H 1.067927 0.000000 8 H 1.070130 1.833928 0.000000 9 H 4.314442 3.446707 5.261852 0.000000 10 H 2.087935 3.006636 2.494695 5.432193 0.000000 11 C 3.052323 2.647467 4.113338 2.192640 3.551753 12 H 4.093318 3.729272 5.157248 2.394563 4.271175 13 H 3.059197 2.641085 4.028954 2.617978 3.738292 14 C 2.517879 2.676532 3.517516 3.551753 2.192640 15 H 3.290406 3.582452 4.202557 4.271175 2.394563 16 H 3.092236 3.231844 4.030378 3.738292 2.617978 11 12 13 14 15 11 C 0.000000 12 H 1.084332 0.000000 13 H 1.086668 1.738297 0.000000 14 C 1.559367 2.130261 2.177881 0.000000 15 H 2.130261 2.304399 2.506351 1.084332 0.000000 16 H 2.177881 2.506351 3.068197 1.086668 1.738297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256606 1.664117 -0.012897 2 6 0 0.738042 1.268089 1.144735 3 1 0 0.763854 0.213685 1.312172 4 1 0 1.058284 1.912700 1.936632 5 6 0 -0.256606 -1.664117 -0.012897 6 6 0 -0.738042 -1.268089 1.144735 7 1 0 -0.763854 -0.213685 1.312172 8 1 0 -1.058284 -1.912700 1.936632 9 1 0 0.171168 2.710698 -0.254196 10 1 0 -0.171168 -2.710698 -0.254196 11 6 0 -0.256606 0.736247 -1.106384 12 1 0 0.029125 1.151831 -2.066292 13 1 0 -1.342966 0.741554 -1.081044 14 6 0 0.256606 -0.736247 -1.106384 15 1 0 -0.029125 -1.151831 -2.066292 16 1 0 1.342966 -0.741554 -1.081044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1278225 3.0174011 2.1520324 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 226.4023340559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.664560677 A.U. after 11 cycles Convg = 0.4457D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003042362 -0.003064821 0.005238730 2 6 0.006090987 -0.003716644 0.004682912 3 1 0.006890393 -0.022213577 -0.009058425 4 1 -0.001857192 -0.004283831 0.002284902 5 6 0.003534464 0.002784445 0.005084075 6 6 -0.005608650 0.003441831 0.005435078 7 1 -0.007662880 0.022653703 -0.007146021 8 1 0.002077031 0.004158577 0.002326655 9 1 -0.000197540 0.000316369 -0.002331047 10 1 -0.000025753 -0.000189148 -0.002352966 11 6 0.004895015 -0.000267397 -0.002361532 12 1 -0.001931736 -0.002057238 0.000310677 13 1 0.000992430 0.001813269 -0.000239822 14 6 -0.005096622 0.000382263 -0.001867573 15 1 0.001957826 0.002042373 0.000236606 16 1 -0.001015411 -0.001800176 -0.000242250 ------------------------------------------------------------------- Cartesian Forces: Max 0.022653703 RMS 0.005832761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013077052 RMS 0.002567441 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.31D-02 DEPred=-1.10D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 5.08D-01 DXNew= 2.4000D+00 1.5246D+00 Trust test= 1.20D+00 RLast= 5.08D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.00893 0.01479 0.01603 0.01821 Eigenvalues --- 0.02605 0.03167 0.03210 0.03598 0.03638 Eigenvalues --- 0.04143 0.04838 0.05266 0.05852 0.09989 Eigenvalues --- 0.10044 0.12059 0.12103 0.12736 0.12882 Eigenvalues --- 0.15985 0.16053 0.16149 0.18064 0.19303 Eigenvalues --- 0.21625 0.26736 0.27170 0.27864 0.29078 Eigenvalues --- 0.32296 0.37214 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37620 0.50147 Eigenvalues --- 0.51049 0.68353 RFO step: Lambda=-1.20953780D-02 EMin= 5.17252096D-03 Quartic linear search produced a step of 1.45871. Iteration 1 RMS(Cart)= 0.06698183 RMS(Int)= 0.04750945 Iteration 2 RMS(Cart)= 0.03031132 RMS(Int)= 0.00946469 Iteration 3 RMS(Cart)= 0.00778579 RMS(Int)= 0.00386667 Iteration 4 RMS(Cart)= 0.00002873 RMS(Int)= 0.00386658 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00386658 ClnCor: largest displacement from symmetrization is 4.25D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48463 0.00146 0.04084 -0.04102 -0.00082 2.48382 R2 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300 R3 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R4 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916 R5 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637 R6 3.99952 0.01033 0.34199 0.14176 0.48386 4.48338 R7 3.99952 0.01033 0.34199 0.14176 0.48386 4.48338 R8 2.99779 0.01308 0.26009 0.14826 0.40977 3.40756 R9 2.48463 0.00146 0.04084 -0.04102 -0.00082 2.48382 R10 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300 R11 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R12 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916 R13 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637 R14 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R15 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R16 2.94678 -0.00122 0.01919 -0.03267 -0.01397 2.93281 R17 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R18 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 A1 2.11624 -0.00127 0.00633 -0.02403 -0.01776 2.09848 A2 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18815 A3 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655 A4 2.03117 0.00176 0.03107 0.02816 0.06128 2.09245 A5 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A6 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862 A7 2.06177 0.00117 -0.01297 0.00270 -0.01214 2.04962 A8 2.18407 0.00188 0.04574 0.03299 0.08493 2.26900 A9 2.29388 -0.00240 -0.01184 -0.02105 -0.04531 2.24857 A10 2.11624 -0.00127 0.00633 -0.02403 -0.01776 2.09848 A11 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18815 A12 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655 A13 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862 A14 2.18407 0.00188 0.04574 0.03299 0.08493 2.26900 A15 2.03117 0.00176 0.03107 0.02816 0.06128 2.09245 A16 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A17 2.06177 0.00117 -0.01297 0.00270 -0.01214 2.04962 A18 2.29388 -0.00240 -0.01184 -0.02105 -0.04531 2.24857 A19 1.88943 -0.00278 0.01393 -0.02526 -0.01002 1.87941 A20 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A21 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A22 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 A23 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A24 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A25 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A26 1.88943 -0.00278 0.01393 -0.02526 -0.01002 1.87941 A27 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A28 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A29 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A30 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 D1 3.11424 -0.00002 -0.03656 -0.01060 -0.05662 3.05762 D2 0.02458 -0.00102 -0.02066 -0.02098 -0.04386 -0.01928 D3 2.40091 -0.00114 0.00871 -0.00020 0.01620 2.41711 D4 0.00091 -0.00004 -0.06680 -0.01230 -0.08788 -0.08698 D5 -3.08875 -0.00104 -0.05090 -0.02268 -0.07512 3.11931 D6 -0.71242 -0.00116 -0.02153 -0.00190 -0.01506 -0.72748 D7 -2.48960 -0.00074 0.04308 -0.02829 0.01336 -2.47624 D8 1.78533 -0.00036 0.06459 -0.03794 0.02518 1.81050 D9 -0.39506 0.00083 0.01073 -0.00259 0.00600 -0.38905 D10 0.67840 -0.00071 0.01460 -0.02935 -0.01590 0.66250 D11 -1.32985 -0.00032 0.03611 -0.03901 -0.00409 -1.33394 D12 2.77295 0.00086 -0.01775 -0.00366 -0.02326 2.74969 D13 -0.90936 0.00187 0.16669 0.07329 0.23687 -0.67249 D14 2.18425 0.00266 0.15175 0.08177 0.22343 2.40769 D15 1.77840 -0.00062 -0.10960 -0.06408 -0.17516 1.60324 D16 -2.12503 -0.00397 -0.12344 -0.08624 -0.20717 -2.33220 D17 1.77840 -0.00062 -0.10960 -0.06408 -0.17516 1.60324 D18 -2.12503 -0.00397 -0.12344 -0.08624 -0.20717 -2.33220 D19 2.40091 -0.00114 0.00871 -0.00020 0.01620 2.41711 D20 3.11424 -0.00002 -0.03656 -0.01060 -0.05662 3.05762 D21 0.02458 -0.00102 -0.02066 -0.02098 -0.04386 -0.01928 D22 -0.71242 -0.00116 -0.02153 -0.00190 -0.01506 -0.72748 D23 0.00091 -0.00004 -0.06680 -0.01230 -0.08788 -0.08698 D24 -3.08875 -0.00104 -0.05090 -0.02268 -0.07512 3.11931 D25 -0.39506 0.00083 0.01073 -0.00259 0.00600 -0.38905 D26 -2.48960 -0.00074 0.04308 -0.02829 0.01336 -2.47624 D27 1.78533 -0.00036 0.06459 -0.03794 0.02518 1.81050 D28 2.77295 0.00086 -0.01775 -0.00366 -0.02326 2.74969 D29 0.67840 -0.00071 0.01460 -0.02935 -0.01590 0.66250 D30 -1.32985 -0.00032 0.03611 -0.03901 -0.00409 -1.33394 D31 -0.90936 0.00187 0.16669 0.07329 0.23687 -0.67249 D32 2.18425 0.00266 0.15175 0.08177 0.22343 2.40769 D33 1.25128 0.00165 0.07641 0.02762 0.10267 1.35395 D34 -2.91661 0.00062 0.07312 0.02038 0.09258 -2.82403 D35 -0.92042 0.00086 0.04873 0.03325 0.08067 -0.83975 D36 -2.91661 0.00062 0.07312 0.02038 0.09258 -2.82403 D37 -0.80132 -0.00041 0.06982 0.01314 0.08249 -0.71882 D38 1.19488 -0.00017 0.04543 0.02601 0.07058 1.26546 D39 -0.92042 0.00086 0.04873 0.03325 0.08067 -0.83975 D40 1.19488 -0.00017 0.04543 0.02601 0.07058 1.26546 D41 -3.09212 0.00007 0.02105 0.03889 0.05867 -3.03344 Item Value Threshold Converged? Maximum Force 0.013077 0.000450 NO RMS Force 0.002567 0.000300 NO Maximum Displacement 0.407151 0.001800 NO RMS Displacement 0.095672 0.001200 NO Predicted change in Energy=-9.689305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965559 -1.415044 0.034823 2 6 0 -0.384816 -1.511152 -1.140378 3 1 0 0.324134 -0.772445 -1.445959 4 1 0 -0.633840 -2.278841 -1.846411 5 6 0 0.966796 1.414340 0.019553 6 6 0 0.277221 1.572454 -1.088185 7 1 0 -0.459471 0.849553 -1.364549 8 1 0 0.459987 2.377895 -1.772075 9 1 0 -1.735973 -2.110947 0.316889 10 1 0 1.762327 2.095932 0.264383 11 6 0 -0.644204 -0.374157 1.090738 12 1 0 -0.697221 -0.861399 2.061929 13 1 0 -1.427873 0.379989 1.093132 14 6 0 0.744580 0.316968 1.043304 15 1 0 0.890933 0.751031 2.030015 16 1 0 1.522979 -0.434175 0.930348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314381 0.000000 3 H 2.066146 1.068494 0.000000 4 H 2.096479 1.072307 1.829565 0.000000 5 C 3.426316 3.425025 2.709754 4.436603 0.000000 6 C 3.425025 3.154306 2.372500 4.029568 1.314381 7 H 2.709754 2.372500 1.803203 3.170086 2.066146 8 H 4.436603 4.029568 3.170086 4.784054 2.096479 9 H 1.075816 2.075815 3.023783 2.433671 4.452080 10 H 4.452080 4.426583 3.636104 5.416245 1.075816 11 C 1.517126 2.517522 2.744293 3.500681 2.634668 12 H 2.118416 3.282460 3.654635 4.157918 3.481269 13 H 2.134454 3.106919 3.293116 4.042373 2.820796 14 C 2.634668 3.063662 2.749550 4.121738 1.517126 15 H 3.481269 4.098340 3.837269 5.150896 2.118416 16 H 2.820796 3.014542 2.683000 3.970523 2.134454 6 7 8 9 10 6 C 0.000000 7 H 1.068494 0.000000 8 H 1.072307 1.829565 0.000000 9 H 4.426583 3.636104 5.416245 0.000000 10 H 2.075815 3.023783 2.433671 5.471627 0.000000 11 C 3.063662 2.749550 4.121738 2.192542 3.546209 12 H 4.098340 3.837269 5.150896 2.384438 4.245746 13 H 3.014542 2.683000 3.970523 2.627212 3.716001 14 C 2.517522 2.744293 3.500681 3.546209 2.192542 15 H 3.282460 3.654635 4.157918 4.245746 2.384438 16 H 3.106919 3.293116 4.042373 3.716001 2.627212 11 12 13 14 15 11 C 0.000000 12 H 1.087854 0.000000 13 H 1.087602 1.735933 0.000000 14 C 1.551975 2.122483 2.173938 0.000000 15 H 2.122483 2.263444 2.528296 1.087854 0.000000 16 H 2.173938 2.528296 3.065434 1.087602 1.735933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173865 1.704313 -0.026645 2 6 0 0.445855 1.512820 1.116541 3 1 0 0.732539 0.525617 1.407952 4 1 0 0.631931 2.307045 1.812548 5 6 0 0.173865 -1.704313 -0.026645 6 6 0 -0.445855 -1.512820 1.116541 7 1 0 -0.732539 -0.525617 1.407952 8 1 0 -0.631931 -2.307045 1.812548 9 1 0 -0.533591 2.683273 -0.290489 10 1 0 0.533591 -2.683273 -0.290489 11 6 0 -0.445855 0.635114 -1.068041 12 1 0 -0.313335 1.087482 -2.048465 13 1 0 -1.493021 0.346571 -1.012677 14 6 0 0.445855 -0.635114 -1.068041 15 1 0 0.313335 -1.087482 -2.048465 16 1 0 1.493021 -0.346571 -1.012677 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2626175 2.8051297 2.0936800 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 224.6547191382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.677737344 A.U. after 13 cycles Convg = 0.2207D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003332489 0.000900889 0.003176905 2 6 -0.001459503 -0.001700982 -0.001930292 3 1 0.006964899 -0.011067224 -0.001941174 4 1 -0.001089497 -0.000653092 0.000122412 5 6 -0.003017729 -0.001080224 0.003425820 6 6 0.001273794 0.001806790 -0.001965318 7 1 -0.007089285 0.011138093 -0.000668079 8 1 0.001097882 0.000648314 0.000053484 9 1 0.000535032 -0.001176349 -0.000296463 10 1 -0.000557751 0.001189293 -0.000180116 11 6 -0.001273874 0.000932096 0.002265073 12 1 -0.001715654 -0.001292207 -0.001595935 13 1 0.001492209 0.001601718 -0.000462320 14 6 0.001481004 -0.001050109 0.002079906 15 1 0.001559512 0.001381170 -0.001679455 16 1 -0.001533529 -0.001578176 -0.000404448 ------------------------------------------------------------------- Cartesian Forces: Max 0.011138093 RMS 0.003086905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007753955 RMS 0.001458352 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.32D-02 DEPred=-9.69D-03 R= 1.36D+00 SS= 1.41D+00 RLast= 1.06D+00 DXNew= 2.5641D+00 3.1923D+00 Trust test= 1.36D+00 RLast= 1.06D+00 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00851 0.01253 0.01568 0.01589 Eigenvalues --- 0.02455 0.02830 0.03170 0.03571 0.03595 Eigenvalues --- 0.04198 0.05011 0.05247 0.05794 0.10098 Eigenvalues --- 0.10169 0.11855 0.12178 0.12550 0.12811 Eigenvalues --- 0.16000 0.16100 0.16261 0.18261 0.19073 Eigenvalues --- 0.21995 0.26539 0.27516 0.27886 0.29616 Eigenvalues --- 0.32069 0.37216 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37267 0.37672 0.50640 Eigenvalues --- 0.50951 0.68141 RFO step: Lambda=-2.89468457D-03 EMin= 5.13914723D-03 Quartic linear search produced a step of 0.71556. Iteration 1 RMS(Cart)= 0.06731724 RMS(Int)= 0.03357605 Iteration 2 RMS(Cart)= 0.02552610 RMS(Int)= 0.00416703 Iteration 3 RMS(Cart)= 0.00026078 RMS(Int)= 0.00416190 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00416190 ClnCor: largest displacement from symmetrization is 2.72D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48382 0.00182 -0.00058 0.00761 0.00646 2.49028 R2 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311 R3 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R4 2.01916 0.00092 0.00077 0.00971 0.01364 2.03280 R5 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987 R6 4.48338 0.00322 0.34623 0.05001 0.39702 4.88039 R7 4.48338 0.00322 0.34623 0.05001 0.39702 4.88039 R8 3.40756 0.00775 0.29322 0.07172 0.36587 3.77343 R9 2.48382 0.00182 -0.00058 0.00761 0.00646 2.49028 R10 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311 R11 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R12 2.01916 0.00092 0.00077 0.00971 0.01364 2.03280 R13 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987 R14 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R15 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05622 R16 2.93281 -0.00056 -0.01000 -0.00399 -0.01562 2.91718 R17 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R18 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05622 A1 2.09848 -0.00187 -0.01271 -0.01303 -0.02570 2.07278 A2 2.18815 0.00200 0.00604 0.02506 0.03079 2.21893 A3 1.99655 -0.00014 0.00688 -0.01201 -0.00516 1.99140 A4 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306 A5 2.13939 -0.00007 -0.03559 0.00705 -0.03057 2.10881 A6 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344 A7 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04029 A8 2.26900 0.00019 0.06077 0.00160 0.06974 2.33874 A9 2.24857 -0.00276 -0.03242 -0.01639 -0.05945 2.18912 A10 2.09848 -0.00187 -0.01271 -0.01303 -0.02570 2.07278 A11 2.18815 0.00200 0.00604 0.02506 0.03079 2.21893 A12 1.99655 -0.00014 0.00688 -0.01201 -0.00516 1.99140 A13 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344 A14 2.26900 0.00019 0.06077 0.00160 0.06974 2.33874 A15 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306 A16 2.13939 -0.00007 -0.03559 0.00705 -0.03057 2.10881 A17 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04029 A18 2.24857 -0.00276 -0.03242 -0.01639 -0.05945 2.18912 A19 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A20 1.90143 0.00165 0.00568 0.01204 0.01605 1.91748 A21 2.06440 -0.00157 0.00767 -0.02481 -0.01773 2.04667 A22 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 A23 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A24 1.91353 -0.00094 0.00184 -0.00772 -0.00411 1.90942 A25 2.06440 -0.00157 0.00767 -0.02481 -0.01773 2.04667 A26 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A27 1.90143 0.00165 0.00568 0.01204 0.01605 1.91748 A28 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A29 1.91353 -0.00094 0.00184 -0.00772 -0.00411 1.90942 A30 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 D1 3.05762 0.00081 -0.04051 0.05267 0.00173 3.05936 D2 -0.01928 -0.00027 -0.03138 0.02070 -0.01280 -0.03208 D3 2.41711 -0.00149 0.01160 0.02727 0.04673 2.46385 D4 -0.08698 0.00110 -0.06289 0.06294 -0.00925 -0.09622 D5 3.11931 0.00002 -0.05376 0.03096 -0.02378 3.09552 D6 -0.72748 -0.00121 -0.01078 0.03753 0.03575 -0.69173 D7 -2.47624 -0.00135 0.00956 -0.06876 -0.06119 -2.53743 D8 1.81050 -0.00167 0.01801 -0.08239 -0.06644 1.74406 D9 -0.38905 -0.00058 0.00430 -0.06236 -0.06077 -0.44983 D10 0.66250 -0.00108 -0.01138 -0.05903 -0.07177 0.59073 D11 -1.33394 -0.00140 -0.00293 -0.07265 -0.07702 -1.41096 D12 2.74969 -0.00031 -0.01665 -0.05263 -0.07136 2.67833 D13 -0.67249 -0.00099 0.16949 -0.03015 0.13552 -0.53698 D14 2.40769 0.00003 0.15988 0.00045 0.14864 2.55632 D15 1.60324 -0.00002 -0.12534 -0.02465 -0.14985 1.45339 D16 -2.33220 -0.00169 -0.14825 -0.01359 -0.15739 -2.48960 D17 1.60324 -0.00002 -0.12534 -0.02465 -0.14985 1.45339 D18 -2.33220 -0.00169 -0.14825 -0.01359 -0.15739 -2.48960 D19 2.41711 -0.00149 0.01160 0.02727 0.04673 2.46385 D20 3.05762 0.00081 -0.04051 0.05267 0.00173 3.05936 D21 -0.01928 -0.00027 -0.03138 0.02070 -0.01280 -0.03208 D22 -0.72748 -0.00121 -0.01078 0.03753 0.03575 -0.69173 D23 -0.08698 0.00110 -0.06289 0.06294 -0.00925 -0.09622 D24 3.11931 0.00002 -0.05376 0.03096 -0.02378 3.09552 D25 -0.38905 -0.00058 0.00430 -0.06236 -0.06077 -0.44983 D26 -2.47624 -0.00135 0.00956 -0.06876 -0.06119 -2.53743 D27 1.81050 -0.00167 0.01801 -0.08239 -0.06644 1.74406 D28 2.74969 -0.00031 -0.01665 -0.05263 -0.07136 2.67833 D29 0.66250 -0.00108 -0.01138 -0.05903 -0.07177 0.59073 D30 -1.33394 -0.00140 -0.00293 -0.07265 -0.07702 -1.41096 D31 -0.67249 -0.00099 0.16949 -0.03015 0.13552 -0.53698 D32 2.40769 0.00003 0.15988 0.00045 0.14864 2.55632 D33 1.35395 0.00046 0.07346 0.05310 0.12395 1.47789 D34 -2.82403 -0.00046 0.06625 0.04581 0.11030 -2.71374 D35 -0.83975 0.00031 0.05772 0.06378 0.11977 -0.71998 D36 -2.82403 -0.00046 0.06625 0.04581 0.11030 -2.71374 D37 -0.71882 -0.00139 0.05903 0.03852 0.09665 -0.62218 D38 1.26546 -0.00062 0.05051 0.05649 0.10612 1.37158 D39 -0.83975 0.00031 0.05772 0.06378 0.11977 -0.71998 D40 1.26546 -0.00062 0.05051 0.05649 0.10612 1.37158 D41 -3.03344 0.00015 0.04198 0.07446 0.11559 -2.91786 Item Value Threshold Converged? Maximum Force 0.007754 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.291315 0.001800 NO RMS Displacement 0.083501 0.001200 NO Predicted change in Energy=-2.141609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947850 -1.437634 0.057048 2 6 0 -0.390300 -1.596867 -1.126326 3 1 0 0.303747 -0.883221 -1.533960 4 1 0 -0.649425 -2.432998 -1.748866 5 6 0 0.951338 1.435647 0.044552 6 6 0 0.284238 1.657296 -1.070096 7 1 0 -0.447255 0.964985 -1.447960 8 1 0 0.485171 2.526582 -1.668247 9 1 0 -1.691844 -2.145330 0.378217 10 1 0 1.724316 2.126829 0.331400 11 6 0 -0.651004 -0.352102 1.067736 12 1 0 -0.752150 -0.798959 2.054198 13 1 0 -1.411099 0.424388 1.010316 14 6 0 0.749107 0.296208 1.018600 15 1 0 0.944717 0.689244 2.013727 16 1 0 1.498294 -0.474067 0.847219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317798 0.000000 3 H 2.098852 1.075713 0.000000 4 H 2.083539 1.074159 1.832084 0.000000 5 C 3.444244 3.516687 2.878928 4.554691 0.000000 6 C 3.516687 3.323814 2.582592 4.250055 1.317798 7 H 2.878928 2.582592 1.996815 3.417266 2.098852 8 H 4.554691 4.250055 3.417266 5.088345 2.083539 9 H 1.075876 2.063607 3.038375 2.386183 4.463310 10 H 4.463310 4.523547 3.815493 5.545645 1.075876 11 C 1.512609 2.536003 2.821784 3.501910 2.609684 12 H 2.105899 3.298988 3.741243 4.140523 3.454564 13 H 2.142532 3.113317 3.335249 4.044489 2.745260 14 C 2.609684 3.079397 2.846921 4.130777 1.512609 15 H 3.454564 4.107128 3.933138 5.142644 2.105899 16 H 2.745260 2.953362 2.695249 3.897405 2.142532 6 7 8 9 10 6 C 0.000000 7 H 1.075713 0.000000 8 H 1.074159 1.832084 0.000000 9 H 4.523547 3.815493 5.545645 0.000000 10 H 2.063607 3.038375 2.386183 5.470254 0.000000 11 C 3.079397 2.846921 4.130777 2.185051 3.511330 12 H 4.107128 3.933138 5.142644 2.346199 4.202517 13 H 2.953362 2.695249 3.897405 2.661168 3.631812 14 C 2.536003 2.821784 3.501910 3.511330 2.185051 15 H 3.298988 3.741243 4.140523 4.202517 2.346199 16 H 3.113317 3.335249 4.044489 3.631812 2.661168 11 12 13 14 15 11 C 0.000000 12 H 1.087667 0.000000 13 H 1.088107 1.737953 0.000000 14 C 1.543707 2.127352 2.164021 0.000000 15 H 2.127352 2.257375 2.574267 1.087667 0.000000 16 H 2.164021 2.574267 3.049327 1.088107 1.737953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164340 1.714262 -0.046846 2 6 0 0.466672 1.595040 1.103893 3 1 0 0.766496 0.639766 1.497234 4 1 0 0.664130 2.455961 1.715157 5 6 0 0.164340 -1.714262 -0.046846 6 6 0 -0.466672 -1.595040 1.103893 7 1 0 -0.766496 -0.639766 1.497234 8 1 0 -0.664130 -2.455961 1.715157 9 1 0 -0.506254 2.687866 -0.351311 10 1 0 0.506254 -2.687866 -0.351311 11 6 0 -0.466672 0.614797 -1.040706 12 1 0 -0.400459 1.055257 -2.032991 13 1 0 -1.497587 0.286064 -0.926134 14 6 0 0.466672 -0.614797 -1.040706 15 1 0 0.400459 -1.055257 -2.032991 16 1 0 1.497587 -0.286064 -0.926134 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3492416 2.6718428 2.0479777 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.4033648208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.681670362 A.U. after 11 cycles Convg = 0.6535D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002510262 -0.000681046 -0.002217307 2 6 -0.001477692 0.001512719 -0.001090201 3 1 0.002697687 -0.008116886 0.002938781 4 1 -0.000348270 0.001249787 -0.000887711 5 6 -0.002707898 0.000793649 -0.001928497 6 6 0.001363459 -0.001447635 -0.001306047 7 1 -0.002385156 0.007938821 0.003617172 8 1 0.000259083 -0.001198972 -0.000983175 9 1 0.000302559 -0.001176264 0.000202936 10 1 -0.000278861 0.001162762 0.000294183 11 6 -0.002796517 0.000826294 0.002781886 12 1 -0.000981852 -0.000337517 -0.001228462 13 1 0.000947742 -0.000148615 -0.000727265 14 6 0.003046147 -0.000968521 0.002454610 15 1 0.000861501 0.000406088 -0.001296140 16 1 -0.001012195 0.000185337 -0.000624762 ------------------------------------------------------------------- Cartesian Forces: Max 0.008116886 RMS 0.002267579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004126206 RMS 0.000980035 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -3.93D-03 DEPred=-2.14D-03 R= 1.84D+00 SS= 1.41D+00 RLast= 9.12D-01 DXNew= 4.3123D+00 2.7354D+00 Trust test= 1.84D+00 RLast= 9.12D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00813 0.00964 0.01510 0.01574 Eigenvalues --- 0.02380 0.02637 0.03240 0.03558 0.03577 Eigenvalues --- 0.04388 0.05222 0.05257 0.05833 0.09938 Eigenvalues --- 0.10013 0.11554 0.11937 0.12319 0.12743 Eigenvalues --- 0.15995 0.16067 0.16145 0.18321 0.18834 Eigenvalues --- 0.21947 0.26824 0.27756 0.27859 0.30362 Eigenvalues --- 0.32118 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37274 0.37666 0.50572 Eigenvalues --- 0.51239 0.68548 RFO step: Lambda=-1.07217754D-03 EMin= 4.50182605D-03 Quartic linear search produced a step of 0.25805. Iteration 1 RMS(Cart)= 0.02985804 RMS(Int)= 0.00061174 Iteration 2 RMS(Cart)= 0.00041658 RMS(Int)= 0.00051079 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051079 ClnCor: largest displacement from symmetrization is 2.38D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809 R2 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511 R3 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R4 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804 R5 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917 R6 4.88039 0.00110 0.10245 0.03530 0.13784 5.01824 R7 4.88039 0.00110 0.10245 0.03530 0.13784 5.01824 R8 3.77343 0.00413 0.09441 0.05786 0.15254 3.92598 R9 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809 R10 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511 R11 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R12 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804 R13 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917 R14 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R15 2.05622 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R16 2.91718 0.00200 -0.00403 0.01245 0.00807 2.92525 R17 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R18 2.05622 -0.00073 0.00025 -0.00233 -0.00208 2.05414 A1 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457 A2 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673 A3 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188 A4 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712 A5 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539 A6 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791 A7 2.04029 -0.00050 -0.00241 0.00257 -0.00005 2.04023 A8 2.33874 -0.00039 0.01800 -0.00714 0.01186 2.35060 A9 2.18912 -0.00057 -0.01534 0.00123 -0.01516 2.17396 A10 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457 A11 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673 A12 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188 A13 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791 A14 2.33874 -0.00039 0.01800 -0.00714 0.01186 2.35060 A15 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712 A16 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539 A17 2.04029 -0.00050 -0.00241 0.00257 -0.00005 2.04023 A18 2.18912 -0.00057 -0.01534 0.00123 -0.01516 2.17396 A19 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A20 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A21 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917 A22 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 A23 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A24 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A25 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917 A26 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A27 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A28 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A29 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A30 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 D1 3.05936 0.00067 0.00045 0.03223 0.03141 3.09077 D2 -0.03208 0.00055 -0.00330 0.01767 0.01421 -0.01787 D3 2.46385 -0.00025 0.01206 0.00979 0.02275 2.48660 D4 -0.09622 0.00094 -0.00239 0.04354 0.04011 -0.05611 D5 3.09552 0.00081 -0.00614 0.02898 0.02291 3.11844 D6 -0.69173 0.00001 0.00923 0.02111 0.03146 -0.66027 D7 -2.53743 -0.00078 -0.01579 -0.03450 -0.05066 -2.58809 D8 1.74406 -0.00075 -0.01714 -0.03317 -0.05074 1.69333 D9 -0.44983 -0.00001 -0.01568 -0.02130 -0.03739 -0.48721 D10 0.59073 -0.00053 -0.01852 -0.02366 -0.04233 0.54841 D11 -1.41096 -0.00050 -0.01987 -0.02233 -0.04240 -1.45336 D12 2.67833 0.00024 -0.01841 -0.01045 -0.02905 2.64928 D13 -0.53698 -0.00130 0.03497 -0.04166 -0.00695 -0.54392 D14 2.55632 -0.00117 0.03836 -0.02756 0.00955 2.56587 D15 1.45339 0.00148 -0.03867 0.01914 -0.01935 1.43403 D16 -2.48960 0.00080 -0.04061 0.01841 -0.02161 -2.51121 D17 1.45339 0.00148 -0.03867 0.01914 -0.01935 1.43403 D18 -2.48960 0.00080 -0.04061 0.01841 -0.02161 -2.51121 D19 2.46385 -0.00025 0.01206 0.00979 0.02275 2.48660 D20 3.05936 0.00067 0.00045 0.03223 0.03141 3.09077 D21 -0.03208 0.00055 -0.00330 0.01767 0.01421 -0.01787 D22 -0.69173 0.00001 0.00923 0.02111 0.03146 -0.66027 D23 -0.09622 0.00094 -0.00239 0.04354 0.04011 -0.05611 D24 3.09552 0.00081 -0.00614 0.02898 0.02291 3.11844 D25 -0.44983 -0.00001 -0.01568 -0.02130 -0.03739 -0.48721 D26 -2.53743 -0.00078 -0.01579 -0.03450 -0.05066 -2.58809 D27 1.74406 -0.00075 -0.01714 -0.03317 -0.05074 1.69333 D28 2.67833 0.00024 -0.01841 -0.01045 -0.02905 2.64928 D29 0.59073 -0.00053 -0.01852 -0.02366 -0.04233 0.54841 D30 -1.41096 -0.00050 -0.01987 -0.02233 -0.04240 -1.45336 D31 -0.53698 -0.00130 0.03497 -0.04166 -0.00695 -0.54392 D32 2.55632 -0.00117 0.03836 -0.02756 0.00955 2.56587 D33 1.47789 -0.00039 0.03198 0.01785 0.04923 1.52712 D34 -2.71374 -0.00053 0.02846 0.02538 0.05344 -2.66030 D35 -0.71998 0.00015 0.03091 0.03240 0.06296 -0.65703 D36 -2.71374 -0.00053 0.02846 0.02538 0.05344 -2.66030 D37 -0.62218 -0.00067 0.02494 0.03290 0.05765 -0.56453 D38 1.37158 0.00001 0.02738 0.03992 0.06716 1.43874 D39 -0.71998 0.00015 0.03091 0.03240 0.06296 -0.65703 D40 1.37158 0.00001 0.02738 0.03992 0.06716 1.43874 D41 -2.91786 0.00070 0.02983 0.04694 0.07668 -2.84118 Item Value Threshold Converged? Maximum Force 0.004126 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.086288 0.001800 NO RMS Displacement 0.029910 0.001200 NO Predicted change in Energy=-6.591179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939299 -1.454809 0.066951 2 6 0 -0.398254 -1.624937 -1.121272 3 1 0 0.301192 -0.927369 -1.540700 4 1 0 -0.668362 -2.467365 -1.729861 5 6 0 0.943811 1.452239 0.056139 6 6 0 0.292708 1.685072 -1.064309 7 1 0 -0.445238 1.009440 -1.452512 8 1 0 0.505917 2.559918 -1.649295 9 1 0 -1.669416 -2.171726 0.402726 10 1 0 1.704387 2.151800 0.359323 11 6 0 -0.655563 -0.347769 1.061480 12 1 0 -0.786083 -0.772298 2.052909 13 1 0 -1.406781 0.431894 0.964655 14 6 0 0.753038 0.292232 1.011713 15 1 0 0.978305 0.662779 2.007776 16 1 0 1.489636 -0.479101 0.801835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316643 0.000000 3 H 2.097988 1.073194 0.000000 4 H 2.080194 1.073789 1.829591 0.000000 5 C 3.463690 3.557590 2.936901 4.599151 0.000000 6 C 3.557590 3.381839 2.655536 4.313856 1.316643 7 H 2.936901 2.655536 2.077538 3.494979 2.097988 8 H 4.599151 4.313856 3.494979 5.163235 2.080194 9 H 1.076933 2.058495 3.034571 2.374329 4.481316 10 H 4.481316 4.569137 3.880764 5.597438 1.076933 11 C 1.514969 2.542002 2.832430 3.504916 2.609356 12 H 2.105546 3.309506 3.757691 4.146861 3.453720 13 H 2.141042 3.098189 3.322886 4.026336 2.718784 14 C 2.609356 3.090411 2.864683 4.141496 1.514969 15 H 3.453720 4.113332 3.946991 5.145798 2.105546 16 H 2.718784 2.928381 2.664736 3.875518 2.141042 6 7 8 9 10 6 C 0.000000 7 H 1.073194 0.000000 8 H 1.073789 1.829591 0.000000 9 H 4.569137 3.880764 5.597438 0.000000 10 H 2.058495 3.034571 2.374329 5.484278 0.000000 11 C 3.090411 2.864683 4.141496 2.188303 3.508595 12 H 4.113332 3.946991 5.145798 2.337045 4.197740 13 H 2.928381 2.664736 3.875518 2.676485 3.606089 14 C 2.542002 2.832430 3.504916 3.508595 2.188303 15 H 3.309506 3.757691 4.146861 4.197740 2.337045 16 H 3.098189 3.322886 4.026336 3.606089 2.676485 11 12 13 14 15 11 C 0.000000 12 H 1.086366 0.000000 13 H 1.087005 1.737711 0.000000 14 C 1.547978 2.141543 2.164842 0.000000 15 H 2.141543 2.274763 2.613436 1.086366 0.000000 16 H 2.164842 2.613436 3.040667 1.087005 1.737711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149416 1.725387 -0.055518 2 6 0 0.472422 1.623584 1.100553 3 1 0 0.785253 0.680014 1.504976 4 1 0 0.662321 2.495211 1.698238 5 6 0 0.149416 -1.725387 -0.055518 6 6 0 -0.472422 -1.623584 1.100553 7 1 0 -0.785253 -0.680014 1.504976 8 1 0 -0.662321 -2.495211 1.698238 9 1 0 -0.475643 2.700572 -0.375478 10 1 0 0.475643 -2.700572 -0.375478 11 6 0 -0.472422 0.613088 -1.032036 12 1 0 -0.442876 1.047615 -2.027276 13 1 0 -1.494816 0.277377 -0.878454 14 6 0 0.472422 -0.613088 -1.032036 15 1 0 0.442876 -1.047615 -2.027276 16 1 0 1.494816 -0.277377 -0.878454 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3903165 2.6183684 2.0241800 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 222.8662050330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.682633975 A.U. after 10 cycles Convg = 0.8637D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189427 -0.000961433 -0.000574654 2 6 -0.000663420 0.000726738 -0.000565089 3 1 0.002662192 -0.004749920 0.001542284 4 1 0.000222257 0.000807269 -0.001008099 5 6 -0.000240711 0.000990652 -0.000501128 6 6 0.000604822 -0.000693352 -0.000664119 7 1 -0.002491261 0.004652532 0.002043334 8 1 -0.000319160 -0.000752058 -0.001024641 9 1 0.000020582 0.000077100 0.000173511 10 1 -0.000004194 -0.000086437 0.000170251 11 6 -0.001033830 0.000377967 0.000991070 12 1 0.000154757 0.000164347 -0.000362746 13 1 0.000333993 0.000000946 -0.000382794 14 6 0.001122377 -0.000428417 0.000866378 15 1 -0.000188961 -0.000144859 -0.000354759 16 1 -0.000368869 0.000018924 -0.000348800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004749920 RMS 0.001274657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002727579 RMS 0.000522527 Search for a local minimum. Step number 11 out of a maximum of 99 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 10 11 DE= -9.64D-04 DEPred=-6.59D-04 R= 1.46D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 4.6004D+00 1.0861D+00 Trust test= 1.46D+00 RLast= 3.62D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00344 0.00800 0.00960 0.01492 0.01568 Eigenvalues --- 0.02176 0.02652 0.03278 0.03362 0.03609 Eigenvalues --- 0.03861 0.05071 0.05245 0.06020 0.09883 Eigenvalues --- 0.10122 0.11414 0.11814 0.12202 0.12674 Eigenvalues --- 0.15957 0.16002 0.16215 0.18256 0.18413 Eigenvalues --- 0.21920 0.26934 0.27830 0.28034 0.30616 Eigenvalues --- 0.31920 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.37310 0.37632 0.50551 Eigenvalues --- 0.51207 0.68755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.18568917D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77650 -0.77650 Iteration 1 RMS(Cart)= 0.02715336 RMS(Int)= 0.00036345 Iteration 2 RMS(Cart)= 0.00038253 RMS(Int)= 0.00014255 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014255 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761 R2 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572 R3 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R4 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500 R5 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867 R6 5.01824 0.00048 0.10704 0.01695 0.12385 5.14208 R7 5.01824 0.00048 0.10704 0.01695 0.12385 5.14208 R8 3.92598 0.00273 0.11845 0.03970 0.15840 4.08437 R9 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761 R10 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572 R11 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R12 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500 R13 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867 R14 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R15 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R16 2.92525 0.00020 0.00627 -0.00091 0.00531 2.93056 R17 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R18 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 A1 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518 A2 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474 A3 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319 A4 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500 A5 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948 A6 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426 A7 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856 A8 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319 A9 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15953 A10 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518 A11 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474 A12 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319 A13 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426 A14 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319 A15 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500 A16 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948 A17 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856 A18 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15953 A19 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A20 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A21 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A22 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 A23 1.87573 0.00012 0.01176 -0.00553 0.00637 1.88211 A24 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A25 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A26 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A27 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A28 1.87573 0.00012 0.01176 -0.00553 0.00637 1.88211 A29 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A30 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 D1 3.09077 0.00039 0.02439 -0.00289 0.02164 3.11241 D2 -0.01787 0.00030 0.01103 -0.00348 0.00766 -0.01022 D3 2.48660 -0.00048 0.01767 -0.01645 0.00126 2.48786 D4 -0.05611 0.00042 0.03115 0.00945 0.04078 -0.01533 D5 3.11844 0.00034 0.01779 0.00886 0.02680 -3.13795 D6 -0.66027 -0.00045 0.02443 -0.00412 0.02040 -0.63987 D7 -2.58809 0.00013 -0.03934 0.00275 -0.03659 -2.62468 D8 1.69333 -0.00017 -0.03940 -0.00361 -0.04304 1.65029 D9 -0.48721 0.00007 -0.02903 -0.00117 -0.03012 -0.51733 D10 0.54841 0.00016 -0.03287 0.01467 -0.01812 0.53029 D11 -1.45336 -0.00013 -0.03292 0.00830 -0.02457 -1.47793 D12 2.64928 0.00011 -0.02256 0.01075 -0.01165 2.63764 D13 -0.54392 -0.00088 -0.00540 -0.01928 -0.02438 -0.56831 D14 2.56587 -0.00078 0.00742 -0.01856 -0.01083 2.55504 D15 1.43403 0.00127 -0.01503 0.02855 0.01351 1.44754 D16 -2.51121 0.00089 -0.01678 0.02118 0.00438 -2.50683 D17 1.43403 0.00127 -0.01503 0.02855 0.01351 1.44754 D18 -2.51121 0.00089 -0.01678 0.02118 0.00438 -2.50683 D19 2.48660 -0.00048 0.01767 -0.01645 0.00126 2.48786 D20 3.09077 0.00039 0.02439 -0.00289 0.02164 3.11241 D21 -0.01787 0.00030 0.01103 -0.00348 0.00766 -0.01022 D22 -0.66027 -0.00045 0.02443 -0.00412 0.02040 -0.63987 D23 -0.05611 0.00042 0.03115 0.00945 0.04078 -0.01533 D24 3.11844 0.00034 0.01779 0.00886 0.02680 -3.13795 D25 -0.48721 0.00007 -0.02903 -0.00117 -0.03012 -0.51733 D26 -2.58809 0.00013 -0.03934 0.00275 -0.03659 -2.62468 D27 1.69333 -0.00017 -0.03940 -0.00361 -0.04304 1.65029 D28 2.64928 0.00011 -0.02256 0.01075 -0.01165 2.63764 D29 0.54841 0.00016 -0.03287 0.01467 -0.01812 0.53029 D30 -1.45336 -0.00013 -0.03292 0.00830 -0.02457 -1.47793 D31 -0.54392 -0.00088 -0.00540 -0.01928 -0.02438 -0.56831 D32 2.56587 -0.00078 0.00742 -0.01856 -0.01083 2.55504 D33 1.52712 0.00015 0.03823 0.01512 0.05321 1.58033 D34 -2.66030 0.00006 0.04150 0.01650 0.05791 -2.60239 D35 -0.65703 0.00022 0.04889 0.01671 0.06555 -0.59148 D36 -2.66030 0.00006 0.04150 0.01650 0.05791 -2.60239 D37 -0.56453 -0.00003 0.04476 0.01787 0.06260 -0.50193 D38 1.43874 0.00013 0.05215 0.01808 0.07024 1.50898 D39 -0.65703 0.00022 0.04889 0.01671 0.06555 -0.59148 D40 1.43874 0.00013 0.05215 0.01808 0.07024 1.50898 D41 -2.84118 0.00029 0.05954 0.01829 0.07788 -2.76330 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.094063 0.001800 NO RMS Displacement 0.027208 0.001200 NO Predicted change in Energy=-4.162764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933631 -1.472233 0.076587 2 6 0 -0.397168 -1.651852 -1.112034 3 1 0 0.314549 -0.967715 -1.528813 4 1 0 -0.672309 -2.493523 -1.718948 5 6 0 0.939129 1.469101 0.067199 6 6 0 0.292575 1.711444 -1.053565 7 1 0 -0.457300 1.049048 -1.437241 8 1 0 0.510952 2.585456 -1.637407 9 1 0 -1.663118 -2.186028 0.421304 10 1 0 1.699921 2.165059 0.379162 11 6 0 -0.660072 -0.341930 1.051719 12 1 0 -0.812415 -0.738188 2.050215 13 1 0 -1.399954 0.441469 0.914879 14 6 0 0.756584 0.286942 1.001266 15 1 0 1.004173 0.628933 2.000748 16 1 0 1.478083 -0.485983 0.752489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316387 0.000000 3 H 2.095185 1.071583 0.000000 4 H 2.082130 1.073525 1.827055 0.000000 5 C 3.486942 3.593971 2.979165 4.635670 0.000000 6 C 3.593971 3.433792 2.721072 4.365258 1.316387 7 H 2.979165 2.721072 2.161358 3.560252 2.095185 8 H 4.635670 4.365258 3.560252 5.215629 2.082130 9 H 1.077257 2.058907 3.032887 2.378431 4.500783 10 H 4.500783 4.603288 3.920956 5.633110 1.077257 11 C 1.517664 2.542999 2.828539 3.508005 2.608937 12 H 2.109200 3.317685 3.759277 4.160219 3.445632 13 H 2.140665 3.081549 3.301052 4.010073 2.691820 14 C 2.608937 3.091294 2.858470 4.143945 1.517664 15 H 3.445632 4.105503 3.934802 5.137749 2.109200 16 H 2.691820 2.890028 2.605803 3.842187 2.140665 6 7 8 9 10 6 C 0.000000 7 H 1.071583 0.000000 8 H 1.073525 1.827055 0.000000 9 H 4.603288 3.920956 5.633110 0.000000 10 H 2.058907 3.032887 2.378431 5.499433 0.000000 11 C 3.091294 2.858470 4.143945 2.191854 3.508118 12 H 4.105503 3.934802 5.137749 2.339506 4.187253 13 H 2.890028 2.605803 3.842187 2.686375 3.587057 14 C 2.542999 2.828539 3.508005 3.508118 2.191854 15 H 3.317685 3.759277 4.160219 4.187253 2.339506 16 H 3.081549 3.301052 4.010073 3.587057 2.686375 11 12 13 14 15 11 C 0.000000 12 H 1.084999 0.000000 13 H 1.086215 1.739477 0.000000 14 C 1.550786 2.147776 2.163792 0.000000 15 H 2.147776 2.274084 2.644633 1.084999 0.000000 16 H 2.163792 2.644633 3.028140 1.086215 1.739477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142084 1.737672 -0.063653 2 6 0 0.480459 1.648299 1.092776 3 1 0 0.813116 0.711835 1.493605 4 1 0 0.662808 2.522178 1.689049 5 6 0 0.142084 -1.737672 -0.063653 6 6 0 -0.480459 -1.648299 1.092776 7 1 0 -0.813116 -0.711835 1.493605 8 1 0 -0.662808 -2.522178 1.689049 9 1 0 -0.472672 2.708786 -0.392487 10 1 0 0.472672 -2.708786 -0.392487 11 6 0 -0.480459 0.608600 -1.019689 12 1 0 -0.485067 1.028384 -2.020180 13 1 0 -1.491361 0.261249 -0.826590 14 6 0 0.480459 -0.608600 -1.019689 15 1 0 0.485067 -1.028384 -2.020180 16 1 0 1.491361 -0.261249 -0.826590 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4448279 2.5698571 2.0087999 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 222.5000970365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.683207942 A.U. after 10 cycles Convg = 0.4787D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001590091 0.000148932 -0.000128120 2 6 0.000034917 0.000160001 0.000499840 3 1 0.002479975 -0.002335392 0.000234900 4 1 0.000442186 0.000279848 -0.000576306 5 6 0.001570323 -0.000137669 -0.000286566 6 6 0.000012342 -0.000186927 0.000491493 7 1 -0.002440378 0.002312832 0.000595709 8 1 -0.000495686 -0.000249366 -0.000545971 9 1 -0.000104546 0.000494385 -0.000023170 10 1 0.000100594 -0.000492133 -0.000059744 11 6 0.000568696 -0.000394759 -0.000495544 12 1 0.000129482 0.000135800 0.000244266 13 1 -0.000362584 -0.000237623 0.000120456 14 6 -0.000612204 0.000419548 -0.000417132 15 1 -0.000106027 -0.000149163 0.000247753 16 1 0.000373005 0.000231686 0.000098136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479975 RMS 0.000826316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001839858 RMS 0.000414854 Search for a local minimum. Step number 12 out of a maximum of 99 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 11 12 DE= -5.74D-04 DEPred=-4.16D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 3.37D-01 DXNew= 4.6004D+00 1.0122D+00 Trust test= 1.38D+00 RLast= 3.37D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00311 0.00786 0.00954 0.01396 0.01571 Eigenvalues --- 0.01957 0.02711 0.02920 0.03320 0.03681 Eigenvalues --- 0.03777 0.04954 0.05252 0.06217 0.09820 Eigenvalues --- 0.10089 0.11238 0.11781 0.12174 0.12592 Eigenvalues --- 0.15750 0.16001 0.16223 0.17798 0.18179 Eigenvalues --- 0.21932 0.27365 0.27888 0.28001 0.30920 Eigenvalues --- 0.32381 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37333 0.37676 0.50553 Eigenvalues --- 0.51127 0.68838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.63548124D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60711 -0.60174 -0.00537 Iteration 1 RMS(Cart)= 0.02212576 RMS(Int)= 0.00030653 Iteration 2 RMS(Cart)= 0.00028377 RMS(Int)= 0.00017788 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017788 ClnCor: largest displacement from symmetrization is 2.96D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706 R2 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541 R3 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R4 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435 R5 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832 R6 5.14208 -0.00001 0.07593 0.03241 0.10817 5.25025 R7 5.14208 -0.00001 0.07593 0.03241 0.10817 5.25025 R8 4.08437 0.00184 0.09698 0.05961 0.15675 4.24112 R9 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706 R10 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541 R11 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R12 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435 R13 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832 R14 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R15 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R16 2.93056 0.00012 0.00326 0.00455 0.00765 2.93821 R17 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R18 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 A1 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840 A2 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919 A3 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547 A4 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211 A5 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500 A6 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119 A7 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596 A8 2.35319 -0.00033 0.00164 -0.00204 -0.00056 2.35264 A9 2.15953 -0.00089 -0.00884 -0.00837 -0.01738 2.14215 A10 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840 A11 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919 A12 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547 A13 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119 A14 2.35319 -0.00033 0.00164 -0.00204 -0.00056 2.35264 A15 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211 A16 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500 A17 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596 A18 2.15953 -0.00089 -0.00884 -0.00837 -0.01738 2.14215 A19 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A20 1.91072 0.00000 -0.00182 -0.00285 -0.00460 1.90613 A21 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A22 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 A23 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A24 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A25 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A26 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A27 1.91072 0.00000 -0.00182 -0.00285 -0.00460 1.90613 A28 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A29 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A30 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 D1 3.11241 0.00024 0.01331 -0.00417 0.00935 3.12176 D2 -0.01022 0.00014 0.00473 0.00186 0.00676 -0.00346 D3 2.48786 -0.00054 0.00089 -0.01258 -0.01149 2.47637 D4 -0.01533 -0.00005 0.02498 -0.01213 0.01312 -0.00220 D5 -3.13795 -0.00015 0.01639 -0.00610 0.01053 -3.12742 D6 -0.63987 -0.00083 0.01256 -0.02054 -0.00772 -0.64759 D7 -2.62468 0.00043 -0.02249 0.01883 -0.00356 -2.62824 D8 1.65029 0.00054 -0.02640 0.02394 -0.00240 1.64790 D9 -0.51733 0.00037 -0.01849 0.02046 0.00223 -0.51510 D10 0.53029 0.00015 -0.01123 0.01114 0.00007 0.53036 D11 -1.47793 0.00026 -0.01514 0.01625 0.00123 -1.47670 D12 2.63764 0.00009 -0.00723 0.01277 0.00586 2.64349 D13 -0.56831 -0.00037 -0.01484 -0.00513 -0.01954 -0.58785 D14 2.55504 -0.00026 -0.00652 -0.01088 -0.01697 2.53807 D15 1.44754 0.00109 0.00810 0.03020 0.03829 1.48583 D16 -2.50683 0.00058 0.00254 0.01398 0.01670 -2.49013 D17 1.44754 0.00109 0.00810 0.03020 0.03829 1.48583 D18 -2.50683 0.00058 0.00254 0.01398 0.01670 -2.49013 D19 2.48786 -0.00054 0.00089 -0.01258 -0.01149 2.47637 D20 3.11241 0.00024 0.01331 -0.00417 0.00935 3.12176 D21 -0.01022 0.00014 0.00473 0.00186 0.00676 -0.00346 D22 -0.63987 -0.00083 0.01256 -0.02054 -0.00772 -0.64759 D23 -0.01533 -0.00005 0.02498 -0.01213 0.01312 -0.00220 D24 -3.13795 -0.00015 0.01639 -0.00610 0.01053 -3.12742 D25 -0.51733 0.00037 -0.01849 0.02046 0.00223 -0.51510 D26 -2.62468 0.00043 -0.02249 0.01883 -0.00356 -2.62824 D27 1.65029 0.00054 -0.02640 0.02394 -0.00240 1.64790 D28 2.63764 0.00009 -0.00723 0.01277 0.00586 2.64349 D29 0.53029 0.00015 -0.01123 0.01114 0.00007 0.53036 D30 -1.47793 0.00026 -0.01514 0.01625 0.00123 -1.47670 D31 -0.56831 -0.00037 -0.01484 -0.00513 -0.01954 -0.58785 D32 2.55504 -0.00026 -0.00652 -0.01088 -0.01697 2.53807 D33 1.58033 0.00026 0.03257 -0.00164 0.03086 1.61119 D34 -2.60239 0.00021 0.03544 -0.00057 0.03485 -2.56754 D35 -0.59148 0.00018 0.04013 -0.00223 0.03792 -0.55356 D36 -2.60239 0.00021 0.03544 -0.00057 0.03485 -2.56754 D37 -0.50193 0.00017 0.03832 0.00050 0.03885 -0.46308 D38 1.50898 0.00013 0.04301 -0.00116 0.04192 1.55090 D39 -0.59148 0.00018 0.04013 -0.00223 0.03792 -0.55356 D40 1.50898 0.00013 0.04301 -0.00116 0.04192 1.55090 D41 -2.76330 0.00010 0.04769 -0.00282 0.04499 -2.71831 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.067460 0.001800 NO RMS Displacement 0.022197 0.001200 NO Predicted change in Energy=-2.751594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937154 -1.481692 0.079569 2 6 0 -0.387851 -1.675671 -1.100577 3 1 0 0.339716 -1.003413 -1.508334 4 1 0 -0.662576 -2.515307 -1.710164 5 6 0 0.942945 1.478393 0.070340 6 6 0 0.284451 1.734584 -1.040001 7 1 0 -0.480314 1.083519 -1.412559 8 1 0 0.502153 2.606708 -1.626571 9 1 0 -1.676311 -2.185114 0.424493 10 1 0 1.713355 2.164008 0.381029 11 6 0 -0.664402 -0.337928 1.041768 12 1 0 -0.830981 -0.716446 2.044128 13 1 0 -1.398320 0.445987 0.882110 14 6 0 0.759938 0.283496 0.990746 15 1 0 1.022021 0.607601 1.991755 16 1 0 1.473330 -0.488724 0.719827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316095 0.000000 3 H 2.092984 1.071238 0.000000 4 H 2.084922 1.073340 1.825143 0.000000 5 C 3.506702 3.618036 3.002575 4.658061 0.000000 6 C 3.618036 3.476421 2.778312 4.405400 1.316095 7 H 3.002575 2.778312 2.244306 3.615707 2.092984 8 H 4.658061 4.405400 3.615707 5.253439 2.084922 9 H 1.077092 2.060461 3.032589 2.386095 4.517433 10 H 4.517433 4.620970 3.935623 5.649259 1.077092 11 C 1.519348 2.540803 2.820309 3.509147 2.612710 12 H 2.111011 3.317476 3.751382 4.166410 3.443830 13 H 2.138385 3.074659 3.291770 4.003807 2.684465 14 C 2.612710 3.086971 2.842204 4.141468 1.519348 15 H 3.443830 4.094336 3.912995 5.127828 2.111011 16 H 2.684465 2.861243 2.552389 3.817590 2.138385 6 7 8 9 10 6 C 0.000000 7 H 1.071238 0.000000 8 H 1.073340 1.825143 0.000000 9 H 4.620970 3.935623 5.649259 0.000000 10 H 2.060461 3.032589 2.386095 5.514217 0.000000 11 C 3.086971 2.842204 4.141468 2.194786 3.514255 12 H 4.094336 3.912995 5.127828 2.344096 4.187668 13 H 2.861243 2.552389 3.817590 2.685030 3.589596 14 C 2.540803 2.820309 3.509147 3.514255 2.194786 15 H 3.317476 3.751382 4.166410 4.187668 2.344096 16 H 3.074659 3.291770 4.003807 3.589596 2.685030 11 12 13 14 15 11 C 0.000000 12 H 1.084320 0.000000 13 H 1.085656 1.738795 0.000000 14 C 1.554836 2.154187 2.167091 0.000000 15 H 2.154187 2.278038 2.667486 1.084320 0.000000 16 H 2.167091 2.667486 3.024301 1.085656 1.738795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151375 1.746804 -0.065558 2 6 0 0.489215 1.667946 1.081408 3 1 0 0.846472 0.736690 1.472153 4 1 0 0.665927 2.540905 1.680386 5 6 0 0.151375 -1.746804 -0.065558 6 6 0 -0.489215 -1.667946 1.081408 7 1 0 -0.846472 -0.736690 1.472153 8 1 0 -0.665927 -2.540905 1.680386 9 1 0 -0.501106 2.711188 -0.393857 10 1 0 0.501106 -2.711188 -0.393857 11 6 0 -0.489215 0.604191 -1.008276 12 1 0 -0.517324 1.014762 -2.011467 13 1 0 -1.491733 0.247654 -0.792664 14 6 0 0.489215 -0.604191 -1.008276 15 1 0 0.517324 -1.014762 -2.011467 16 1 0 1.491733 -0.247654 -0.792664 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4917837 2.5295312 2.0015562 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 222.2296170528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.683636364 A.U. after 10 cycles Convg = 0.6024D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001193524 0.000910240 0.000168888 2 6 0.000299953 0.000285628 0.000361079 3 1 0.002324134 -0.001234830 -0.000262935 4 1 0.000351030 -0.000097135 -0.000159644 5 6 0.001201819 -0.000914966 0.000005125 6 6 -0.000265009 -0.000305537 0.000371955 7 1 -0.002335408 0.001241253 0.000026444 8 1 -0.000364364 0.000104732 -0.000120057 9 1 -0.000332827 0.000643429 -0.000113323 10 1 0.000318885 -0.000635486 -0.000179128 11 6 0.001722149 -0.000592135 -0.001188574 12 1 0.000440096 0.000157304 0.000658228 13 1 -0.000456801 0.000115940 0.000391035 14 6 -0.001825798 0.000651189 -0.000985669 15 1 -0.000375939 -0.000193858 0.000687591 16 1 0.000491602 -0.000135768 0.000338986 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335408 RMS 0.000817278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001581059 RMS 0.000480142 Search for a local minimum. Step number 13 out of a maximum of 99 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 11 12 13 DE= -4.28D-04 DEPred=-2.75D-04 R= 1.56D+00 SS= 1.41D+00 RLast= 2.64D-01 DXNew= 4.6004D+00 7.9071D-01 Trust test= 1.56D+00 RLast= 2.64D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00263 0.00778 0.00779 0.01196 0.01575 Eigenvalues --- 0.01761 0.02780 0.02856 0.03341 0.03782 Eigenvalues --- 0.03841 0.04915 0.05248 0.06249 0.09815 Eigenvalues --- 0.10161 0.11033 0.11993 0.12216 0.12542 Eigenvalues --- 0.15645 0.16001 0.16217 0.17240 0.18194 Eigenvalues --- 0.22184 0.27622 0.27904 0.29599 0.31268 Eigenvalues --- 0.33065 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37327 0.37971 0.50567 Eigenvalues --- 0.51034 0.68861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-8.83937419D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.683207941800 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.75351 0.00000 0.00340 0.24310 RFO step: Lambda=-7.04502057D-04 EMin= 2.63398085D-03 Iteration 1 RMS(Cart)= 0.02320865 RMS(Int)= 0.00050538 Iteration 2 RMS(Cart)= 0.00058564 RMS(Int)= 0.00020027 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00020027 ClnCor: largest displacement from symmetrization is 4.84D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840 R2 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430 R3 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R4 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600 R5 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847 R6 5.25025 -0.00049 -0.09070 0.13299 0.04224 5.29249 R7 5.25025 -0.00049 -0.09070 0.13299 0.04224 5.29249 R8 4.24112 0.00158 -0.11476 0.22079 0.10609 4.34721 R9 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840 R10 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430 R11 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R12 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600 R13 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847 R14 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R15 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R16 2.93821 -0.00152 -0.00516 0.00291 -0.00240 2.93581 R17 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R18 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 A1 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493 A2 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216 A3 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603 A4 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610 A5 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146 A6 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053 A7 2.03596 -0.00033 0.00107 -0.00182 -0.00061 2.03535 A8 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510 A9 2.14215 -0.00112 0.01153 -0.02902 -0.01795 2.12421 A10 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493 A11 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216 A12 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603 A13 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053 A14 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510 A15 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610 A16 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146 A17 2.03596 -0.00033 0.00107 -0.00182 -0.00061 2.03535 A18 2.14215 -0.00112 0.01153 -0.02902 -0.01795 2.12421 A19 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A20 1.90613 0.00021 0.00279 -0.00175 0.00099 1.90712 A21 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A22 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 A23 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A24 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A25 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A26 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A27 1.90613 0.00021 0.00279 -0.00175 0.00099 1.90712 A28 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A29 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A30 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 D1 3.12176 0.00017 -0.01527 0.00221 -0.01336 3.10840 D2 -0.00346 -0.00008 -0.00701 0.00277 -0.00414 -0.00760 D3 2.47637 -0.00073 -0.00301 -0.03432 -0.03702 2.43936 D4 -0.00220 -0.00016 -0.02304 0.00527 -0.01788 -0.02009 D5 -3.12742 -0.00041 -0.01477 0.00584 -0.00867 -3.13609 D6 -0.64759 -0.00106 -0.01077 -0.03126 -0.04154 -0.68913 D7 -2.62824 0.00065 0.02221 0.02409 0.04618 -2.58206 D8 1.64790 0.00051 0.02353 0.02375 0.04711 1.69501 D9 -0.51510 0.00032 0.01596 0.02547 0.04139 -0.47371 D10 0.53036 0.00033 0.01474 0.02701 0.04177 0.57213 D11 -1.47670 0.00019 0.01606 0.02666 0.04271 -1.43399 D12 2.64349 0.00000 0.00849 0.02838 0.03698 2.68048 D13 -0.58785 -0.00028 0.01252 -0.03329 -0.02056 -0.60840 D14 2.53807 -0.00003 0.00453 -0.03374 -0.02927 2.50880 D15 1.48583 0.00077 -0.00806 0.07458 0.06646 1.55230 D16 -2.49013 0.00009 0.00006 0.03240 0.03287 -2.45725 D17 1.48583 0.00077 -0.00806 0.07458 0.06646 1.55230 D18 -2.49013 0.00009 0.00006 0.03240 0.03287 -2.45725 D19 2.47637 -0.00073 -0.00301 -0.03432 -0.03702 2.43936 D20 3.12176 0.00017 -0.01527 0.00221 -0.01336 3.10840 D21 -0.00346 -0.00008 -0.00701 0.00277 -0.00414 -0.00760 D22 -0.64759 -0.00106 -0.01077 -0.03126 -0.04154 -0.68913 D23 -0.00220 -0.00016 -0.02304 0.00527 -0.01788 -0.02009 D24 -3.12742 -0.00041 -0.01477 0.00584 -0.00867 -3.13609 D25 -0.51510 0.00032 0.01596 0.02547 0.04139 -0.47371 D26 -2.62824 0.00065 0.02221 0.02409 0.04618 -2.58206 D27 1.64790 0.00051 0.02353 0.02375 0.04711 1.69501 D28 2.64349 0.00000 0.00849 0.02838 0.03698 2.68048 D29 0.53036 0.00033 0.01474 0.02701 0.04177 0.57213 D30 -1.47670 0.00019 0.01606 0.02666 0.04271 -1.43399 D31 -0.58785 -0.00028 0.01252 -0.03329 -0.02056 -0.60840 D32 2.53807 -0.00003 0.00453 -0.03374 -0.02927 2.50880 D33 1.61119 0.00028 -0.03269 0.02256 -0.01046 1.60073 D34 -2.56754 0.00028 -0.03586 0.02560 -0.01043 -2.57797 D35 -0.55356 0.00003 -0.04081 0.02498 -0.01599 -0.56955 D36 -2.56754 0.00028 -0.03586 0.02560 -0.01043 -2.57797 D37 -0.46308 0.00027 -0.03902 0.02863 -0.01040 -0.47348 D38 1.55090 0.00003 -0.04397 0.02801 -0.01596 1.53494 D39 -0.55356 0.00003 -0.04081 0.02498 -0.01599 -0.56955 D40 1.55090 0.00003 -0.04397 0.02801 -0.01596 1.53494 D41 -2.71831 -0.00021 -0.04893 0.02739 -0.02152 -2.73983 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.074076 0.001800 NO RMS Displacement 0.023478 0.001200 NO Predicted change in Energy=-1.900275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946779 -1.475922 0.071395 2 6 0 -0.367371 -1.684399 -1.092563 3 1 0 0.378915 -1.019099 -1.479675 4 1 0 -0.636368 -2.518378 -1.712523 5 6 0 0.951734 1.473099 0.060988 6 6 0 0.264848 1.742812 -1.029616 7 1 0 -0.516571 1.097529 -1.379496 8 1 0 0.475849 2.609835 -1.626257 9 1 0 -1.712423 -2.157301 0.400598 10 1 0 1.746961 2.137624 0.352338 11 6 0 -0.664492 -0.336575 1.036333 12 1 0 -0.822704 -0.717466 2.039818 13 1 0 -1.399109 0.449404 0.887609 14 6 0 0.759508 0.282440 0.985262 15 1 0 1.013374 0.608832 1.988313 16 1 0 1.474629 -0.492432 0.725033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316805 0.000000 3 H 2.090925 1.072111 0.000000 4 H 2.089361 1.073420 1.825611 0.000000 5 C 3.507305 3.611165 2.985434 4.647505 0.000000 6 C 3.611165 3.485605 2.800664 4.408662 1.316805 7 H 2.985434 2.800664 2.300445 3.633187 2.090925 8 H 4.647505 4.408662 3.633187 5.248146 2.089361 9 H 1.076505 2.064542 3.033913 2.398656 4.515847 10 H 4.515847 4.600652 3.897784 5.623368 1.076505 11 C 1.519508 2.537146 2.807994 3.509596 2.615035 12 H 2.113136 3.309698 3.731180 4.166302 3.444267 13 H 2.139553 3.088475 3.304830 4.018729 2.694015 14 C 2.615035 3.075007 2.813320 4.131718 1.519508 15 H 3.444267 4.081319 3.883251 5.118328 2.113136 16 H 2.694015 2.849106 2.517678 3.808208 2.139553 6 7 8 9 10 6 C 0.000000 7 H 1.072111 0.000000 8 H 1.073420 1.825611 0.000000 9 H 4.600652 3.897784 5.623368 0.000000 10 H 2.064542 3.033913 2.398656 5.515075 0.000000 11 C 3.075007 2.813320 4.131718 2.194849 3.522018 12 H 4.081319 3.883251 5.118328 2.356219 4.195510 13 H 2.849106 2.517678 3.808208 2.670254 3.610312 14 C 2.537146 2.807994 3.509596 3.522018 2.194849 15 H 3.309698 3.731180 4.166302 4.195510 2.356219 16 H 3.088475 3.304830 4.018729 3.610312 2.670254 11 12 13 14 15 11 C 0.000000 12 H 1.084939 0.000000 13 H 1.086068 1.738221 0.000000 14 C 1.553565 2.148324 2.167265 0.000000 15 H 2.148324 2.265591 2.656509 1.084939 0.000000 16 H 2.167265 2.656509 3.028507 1.086068 1.738221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178510 1.744543 -0.057875 2 6 0 0.495264 1.670950 1.071101 3 1 0 0.879935 0.740760 1.440152 4 1 0 0.666875 2.537920 1.680317 5 6 0 0.178510 -1.744543 -0.057875 6 6 0 -0.495264 -1.670950 1.071101 7 1 0 -0.879935 -0.740760 1.440152 8 1 0 -0.666875 -2.537920 1.680317 9 1 0 -0.569973 2.697989 -0.368618 10 1 0 0.569973 -2.697989 -0.368618 11 6 0 -0.495264 0.598418 -1.003902 12 1 0 -0.518768 1.007028 -2.008679 13 1 0 -1.496542 0.230926 -0.799118 14 6 0 0.495264 -0.598418 -1.003902 15 1 0 0.518768 -1.007028 -2.008679 16 1 0 1.496542 -0.230926 -0.799118 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4987532 2.5235318 2.0127113 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 222.3068515991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.684221429 A.U. after 11 cycles Convg = 0.1893D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365910 0.001498817 -0.000647843 2 6 -0.000231641 0.001385466 0.000568668 3 1 0.002325546 -0.001881274 -0.000035690 4 1 -0.000061665 -0.000013361 0.000180935 5 6 -0.000429703 -0.001462471 -0.000690346 6 6 0.000281070 -0.001413628 0.000468201 7 1 -0.002313543 0.001874435 0.000287470 8 1 0.000078619 0.000003702 0.000174711 9 1 -0.000239054 0.000083513 -0.000083855 10 1 0.000229784 -0.000078232 -0.000110599 11 6 0.000974385 -0.000427844 -0.000580200 12 1 -0.000051400 -0.000279170 0.000171270 13 1 -0.000252353 0.000031477 0.000302618 14 6 -0.001024016 0.000456121 -0.000460924 15 1 0.000068168 0.000269616 0.000180475 16 1 0.000279894 -0.000047168 0.000275109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325546 RMS 0.000813643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001988377 RMS 0.000487880 Search for a local minimum. Step number 14 out of a maximum of 99 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 12 13 14 DE= -5.85D-04 DEPred=-1.90D-04 R= 3.08D+00 SS= 1.41D+00 RLast= 2.51D-01 DXNew= 4.6004D+00 7.5196D-01 Trust test= 3.08D+00 RLast= 2.51D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00166 0.00372 0.00782 0.01203 0.01583 Eigenvalues --- 0.01728 0.02366 0.02871 0.03334 0.03895 Eigenvalues --- 0.03922 0.04935 0.05255 0.06176 0.09846 Eigenvalues --- 0.10350 0.10821 0.11594 0.12545 0.13195 Eigenvalues --- 0.15679 0.15967 0.16000 0.16979 0.18311 Eigenvalues --- 0.22562 0.27099 0.27860 0.28374 0.31601 Eigenvalues --- 0.32506 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37269 0.37430 0.37696 0.50612 Eigenvalues --- 0.50886 0.70833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.42010365D-04. Matrix for removal 2 Erem= -231.682633975058 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.83322 0.00000 0.00000 0.00000 0.16678 Point # 5 is marked for removal RFO step: Lambda=-1.45440387D-03 EMin= 1.66466628D-03 Iteration 1 RMS(Cart)= 0.05496055 RMS(Int)= 0.00294032 Iteration 2 RMS(Cart)= 0.00391074 RMS(Int)= 0.00123703 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00123701 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123701 ClnCor: largest displacement from symmetrization is 7.17D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015 R2 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296 R3 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R4 2.02600 0.00010 0.00114 0.00174 0.00324 2.02924 R5 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818 R6 5.29249 -0.00081 -0.06873 0.13069 0.06121 5.35370 R7 5.29249 -0.00081 -0.06873 0.13069 0.06121 5.35370 R8 4.34721 0.00199 -0.09569 0.32534 0.23064 4.57785 R9 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015 R10 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296 R11 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R12 2.02600 0.00010 0.00114 0.00174 0.00324 2.02924 R13 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818 R14 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R15 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R16 2.93581 -0.00095 -0.00311 -0.00271 -0.00660 2.92921 R17 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R18 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 A1 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604 A2 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120 A3 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593 A4 2.12610 0.00031 0.00116 -0.01330 -0.01304 2.11307 A5 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946 A6 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620 A7 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993 A8 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566 A9 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225 A10 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604 A11 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120 A12 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593 A13 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620 A14 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566 A15 2.12610 0.00031 0.00116 -0.01330 -0.01304 2.11307 A16 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946 A17 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993 A18 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225 A19 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A20 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A21 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A22 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 A23 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87332 A24 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A25 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A26 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A27 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A28 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87332 A29 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A30 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 D1 3.10840 0.00040 -0.00818 -0.01087 -0.01943 3.08897 D2 -0.00760 -0.00003 -0.00408 0.00057 -0.00291 -0.01051 D3 2.43936 -0.00070 0.00408 -0.08805 -0.08204 2.35732 D4 -0.02009 0.00017 -0.01270 -0.02707 -0.03915 -0.05923 D5 -3.13609 -0.00025 -0.00860 -0.01563 -0.02263 3.12447 D6 -0.68913 -0.00093 -0.00043 -0.10425 -0.10175 -0.79089 D7 -2.58206 0.00022 0.00744 0.10607 0.11303 -2.46903 D8 1.69501 0.00027 0.00818 0.11290 0.12026 1.81526 D9 -0.47371 0.00029 0.00398 0.10464 0.10893 -0.36479 D10 0.57213 0.00000 0.00310 0.09041 0.09412 0.66625 D11 -1.43399 0.00005 0.00384 0.09725 0.10134 -1.33264 D12 2.68048 0.00007 -0.00036 0.08899 0.09002 2.77049 D13 -0.60840 -0.00041 0.01191 -0.06818 -0.05387 -0.66227 D14 2.50880 0.00000 0.00793 -0.07894 -0.06951 2.43929 D15 1.55230 0.00069 -0.01650 0.17403 0.15649 1.70879 D16 -2.45725 -0.00033 -0.00539 0.07766 0.07416 -2.38309 D17 1.55230 0.00069 -0.01650 0.17403 0.15649 1.70879 D18 -2.45725 -0.00033 -0.00539 0.07766 0.07416 -2.38309 D19 2.43936 -0.00070 0.00408 -0.08805 -0.08204 2.35732 D20 3.10840 0.00040 -0.00818 -0.01087 -0.01943 3.08897 D21 -0.00760 -0.00003 -0.00408 0.00057 -0.00291 -0.01051 D22 -0.68913 -0.00093 -0.00043 -0.10425 -0.10175 -0.79089 D23 -0.02009 0.00017 -0.01270 -0.02707 -0.03915 -0.05923 D24 -3.13609 -0.00025 -0.00860 -0.01563 -0.02263 3.12447 D25 -0.47371 0.00029 0.00398 0.10464 0.10893 -0.36479 D26 -2.58206 0.00022 0.00744 0.10607 0.11303 -2.46903 D27 1.69501 0.00027 0.00818 0.11290 0.12026 1.81526 D28 2.68048 0.00007 -0.00036 0.08899 0.09002 2.77049 D29 0.57213 0.00000 0.00310 0.09041 0.09412 0.66625 D30 -1.43399 0.00005 0.00384 0.09725 0.10134 -1.33264 D31 -0.60840 -0.00041 0.01191 -0.06818 -0.05387 -0.66227 D32 2.50880 0.00000 0.00793 -0.07894 -0.06951 2.43929 D33 1.60073 -0.00004 -0.02049 -0.03271 -0.05537 1.54535 D34 -2.57797 -0.00011 -0.02264 -0.03227 -0.05605 -2.63402 D35 -0.56955 -0.00002 -0.02509 -0.03826 -0.06423 -0.63378 D36 -2.57797 -0.00011 -0.02264 -0.03227 -0.05605 -2.63402 D37 -0.47348 -0.00018 -0.02480 -0.03182 -0.05673 -0.53021 D38 1.53494 -0.00010 -0.02725 -0.03782 -0.06490 1.47004 D39 -0.56955 -0.00002 -0.02509 -0.03826 -0.06423 -0.63378 D40 1.53494 -0.00010 -0.02725 -0.03782 -0.06490 1.47004 D41 -2.73983 -0.00001 -0.02969 -0.04382 -0.07308 -2.81291 Item Value Threshold Converged? Maximum Force 0.001988 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.179400 0.001800 NO RMS Displacement 0.057356 0.001200 NO Predicted change in Energy=-8.910912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965954 -1.449045 0.045171 2 6 0 -0.319379 -1.689564 -1.077549 3 1 0 0.473850 -1.046115 -1.409016 4 1 0 -0.580954 -2.508128 -1.720531 5 6 0 0.968259 1.447731 0.031644 6 6 0 0.218514 1.747032 -1.009850 7 1 0 -0.604290 1.120434 -1.298774 8 1 0 0.419898 2.599891 -1.629505 9 1 0 -1.788483 -2.081608 0.329160 10 1 0 1.815690 2.066107 0.269999 11 6 0 -0.663257 -0.335474 1.030988 12 1 0 -0.804592 -0.740671 2.029168 13 1 0 -1.403110 0.453162 0.919646 14 6 0 0.757768 0.281626 0.980007 15 1 0 0.994392 0.632533 1.980706 16 1 0 1.481648 -0.497910 0.756294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317729 0.000000 3 H 2.085676 1.073828 0.000000 4 H 2.094657 1.073264 1.829517 0.000000 5 C 3.483198 3.568044 2.922193 4.595541 0.000000 6 C 3.568044 3.479094 2.833055 4.387551 1.317729 7 H 2.922193 2.833055 2.422493 3.653065 2.085676 8 H 4.595541 4.387551 3.653065 5.205943 2.094657 9 H 1.075798 2.071423 3.035070 2.416873 4.488249 10 H 4.488249 4.525424 3.782268 5.534414 1.075798 11 C 1.517728 2.529375 2.784177 3.506858 2.615407 12 H 2.112836 3.284436 3.680872 4.151405 3.452856 13 H 2.138739 3.123225 3.345666 4.051632 2.720498 14 C 2.615407 3.046206 2.747897 4.107044 1.517728 15 H 3.452856 4.058454 3.818250 5.103393 2.112836 16 H 2.720498 2.833147 2.450460 3.798680 2.138739 6 7 8 9 10 6 C 0.000000 7 H 1.073828 0.000000 8 H 1.073264 1.829517 0.000000 9 H 4.525424 3.782268 5.534414 0.000000 10 H 2.071423 3.035070 2.416873 5.495189 0.000000 11 C 3.046206 2.747897 4.107044 2.192642 3.534384 12 H 4.058454 3.818250 5.103393 2.378273 4.223571 13 H 2.833147 2.450460 3.798680 2.631016 3.658457 14 C 2.529375 2.784177 3.506858 3.534384 2.192642 15 H 3.284436 3.680872 4.151405 4.223571 2.378273 16 H 3.123225 3.345666 4.051632 3.658457 2.631016 11 12 13 14 15 11 C 0.000000 12 H 1.086520 0.000000 13 H 1.087073 1.736232 0.000000 14 C 1.550072 2.141682 2.168516 0.000000 15 H 2.141682 2.263709 2.627934 1.086520 0.000000 16 H 2.168516 2.627934 3.041883 1.087073 1.736232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240928 1.724854 0.033466 2 6 0 -0.506238 1.664256 -1.050268 3 1 0 -0.958136 0.741009 -1.360930 4 1 0 -0.661670 2.517470 -1.682536 5 6 0 -0.240928 -1.724854 0.033466 6 6 0 0.506238 -1.664256 -1.050268 7 1 0 0.958136 -0.741009 -1.360930 8 1 0 0.661670 -2.517470 -1.682536 9 1 0 0.721303 2.651226 0.295031 10 1 0 -0.721303 -2.651226 0.295031 11 6 0 0.506238 0.586860 1.002010 12 1 0 0.511909 1.009477 2.002954 13 1 0 1.507852 0.199114 0.834232 14 6 0 -0.506238 -0.586860 1.002010 15 1 0 -0.511909 -1.009477 2.002954 16 1 0 -1.507852 -0.199114 0.834232 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4783580 2.5407067 2.0538515 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 222.8118440967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.685262681 A.U. after 13 cycles Convg = 0.2453D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003234701 0.000915759 -0.001546856 2 6 -0.001122062 0.003593432 0.000930419 3 1 0.001901276 -0.003590864 -0.000044394 4 1 -0.000491304 0.000211369 0.000208676 5 6 -0.003369446 -0.000838988 -0.001279688 6 6 0.001196142 -0.003635639 0.000623560 7 1 -0.001887610 0.003583077 0.000331077 8 1 0.000508368 -0.000221091 0.000149275 9 1 -0.000210273 -0.000660112 -0.000198673 10 1 0.000192139 0.000670444 -0.000181717 11 6 -0.000776550 0.000197436 0.000917275 12 1 -0.000194483 -0.000596506 -0.000555407 13 1 0.000536941 0.000174862 0.000158415 14 6 0.000859714 -0.000244819 0.000827260 15 1 0.000142346 0.000626211 -0.000538254 16 1 -0.000519901 -0.000184571 0.000199034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003635639 RMS 0.001423344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002639766 RMS 0.000744092 Search for a local minimum. Step number 15 out of a maximum of 99 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 14 15 DE= -1.04D-03 DEPred=-8.91D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 6.01D-01 DXNew= 4.6004D+00 1.8025D+00 Trust test= 1.17D+00 RLast= 6.01D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00116 0.00350 0.00812 0.01245 0.01599 Eigenvalues --- 0.01799 0.02500 0.03105 0.03329 0.04212 Eigenvalues --- 0.04302 0.04998 0.05260 0.06385 0.09904 Eigenvalues --- 0.10293 0.10431 0.10893 0.12585 0.13013 Eigenvalues --- 0.15335 0.15734 0.16000 0.16936 0.18741 Eigenvalues --- 0.21733 0.26178 0.27697 0.28464 0.32400 Eigenvalues --- 0.33224 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37507 0.37651 0.50383 Eigenvalues --- 0.50803 0.71552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.55665638D-04. Matrix for removal 2 Erem= -231.683207941800 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.99736 0.00000 0.00000 0.00000 0.00264 Point # 5 is marked for removal RFO step: Lambda=-1.13570945D-03 EMin= 1.15594969D-03 Iteration 1 RMS(Cart)= 0.05003073 RMS(Int)= 0.00979302 Iteration 2 RMS(Cart)= 0.00909200 RMS(Int)= 0.00131260 Iteration 3 RMS(Cart)= 0.00006931 RMS(Int)= 0.00131134 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00131134 ClnCor: largest displacement from symmetrization is 6.67D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114 R2 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314 R3 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R4 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789 R5 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761 R6 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897 R7 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897 R8 4.57785 0.00264 -0.00172 0.32827 0.32657 4.90442 R9 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114 R10 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314 R11 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R12 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789 R13 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761 R14 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R15 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R16 2.92921 -0.00065 -0.00001 -0.00606 -0.00699 2.92222 R17 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R18 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 A1 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915 A2 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894 A3 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500 A4 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461 A5 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235 A6 1.40620 -0.00041 0.00037 -0.07721 -0.07869 1.32751 A7 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559 A8 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624 A9 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99792 A10 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915 A11 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894 A12 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500 A13 1.40620 -0.00041 0.00037 -0.07721 -0.07869 1.32751 A14 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624 A15 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461 A16 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235 A17 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559 A18 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99792 A19 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A20 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A21 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A22 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 A23 1.87332 0.00076 0.00001 -0.00013 0.00098 1.87430 A24 1.90895 0.00001 -0.00001 0.00018 0.00033 1.90928 A25 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A26 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A27 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A28 1.87332 0.00076 0.00001 -0.00013 0.00098 1.87430 A29 1.90895 0.00001 -0.00001 0.00018 0.00033 1.90928 A30 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 D1 3.08897 0.00065 0.00000 0.00072 0.00115 3.09012 D2 -0.01051 -0.00003 -0.00002 -0.00228 -0.00169 -0.01220 D3 2.35732 -0.00072 0.00034 -0.07922 -0.07718 2.28014 D4 -0.05923 0.00077 0.00001 -0.00869 -0.00730 -0.06654 D5 3.12447 0.00009 -0.00002 -0.01170 -0.01015 3.11433 D6 -0.79089 -0.00060 0.00035 -0.08864 -0.08563 -0.87652 D7 -2.46903 -0.00026 -0.00031 0.09797 0.09750 -2.37153 D8 1.81526 -0.00052 -0.00032 0.10023 0.09935 1.91461 D9 -0.36479 0.00003 -0.00032 0.09831 0.09872 -0.26607 D10 0.66625 -0.00015 -0.00031 0.08899 0.08946 0.75571 D11 -1.33264 -0.00041 -0.00032 0.09124 0.09131 -1.24134 D12 2.77049 0.00015 -0.00032 0.08932 0.09068 2.86117 D13 -0.66227 -0.00067 0.00031 -0.06664 -0.06319 -0.72546 D14 2.43929 -0.00002 0.00033 -0.06376 -0.06053 2.37876 D15 1.70879 0.00016 -0.00073 0.14495 0.14311 1.85190 D16 -2.38309 -0.00080 -0.00034 0.06214 0.06400 -2.31909 D17 1.70879 0.00016 -0.00073 0.14495 0.14311 1.85190 D18 -2.38309 -0.00080 -0.00034 0.06214 0.06400 -2.31909 D19 2.35732 -0.00072 0.00034 -0.07922 -0.07718 2.28014 D20 3.08897 0.00065 0.00000 0.00072 0.00115 3.09012 D21 -0.01051 -0.00003 -0.00002 -0.00228 -0.00169 -0.01220 D22 -0.79089 -0.00060 0.00035 -0.08864 -0.08563 -0.87652 D23 -0.05923 0.00077 0.00001 -0.00869 -0.00730 -0.06654 D24 3.12447 0.00009 -0.00002 -0.01170 -0.01015 3.11433 D25 -0.36479 0.00003 -0.00032 0.09831 0.09872 -0.26607 D26 -2.46903 -0.00026 -0.00031 0.09797 0.09750 -2.37153 D27 1.81526 -0.00052 -0.00032 0.10023 0.09935 1.91461 D28 2.77049 0.00015 -0.00032 0.08932 0.09068 2.86117 D29 0.66625 -0.00015 -0.00031 0.08899 0.08946 0.75571 D30 -1.33264 -0.00041 -0.00032 0.09124 0.09131 -1.24134 D31 -0.66227 -0.00067 0.00031 -0.06664 -0.06319 -0.72546 D32 2.43929 -0.00002 0.00033 -0.06376 -0.06053 2.37876 D33 1.54535 -0.00061 -0.00005 -0.05365 -0.05560 1.48976 D34 -2.63402 -0.00064 -0.00007 -0.05336 -0.05440 -2.68843 D35 -0.63378 -0.00028 -0.00006 -0.05599 -0.05669 -0.69047 D36 -2.63402 -0.00064 -0.00007 -0.05336 -0.05440 -2.68843 D37 -0.53021 -0.00067 -0.00009 -0.05307 -0.05321 -0.58342 D38 1.47004 -0.00031 -0.00008 -0.05570 -0.05550 1.41454 D39 -0.63378 -0.00028 -0.00006 -0.05599 -0.05669 -0.69047 D40 1.47004 -0.00031 -0.00008 -0.05570 -0.05550 1.41454 D41 -2.81291 0.00005 -0.00007 -0.05834 -0.05778 -2.87069 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.183760 0.001800 NO RMS Displacement 0.056435 0.001200 NO Predicted change in Energy=-7.803846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974313 -1.422979 0.018563 2 6 0 -0.274654 -1.698530 -1.064185 3 1 0 0.571091 -1.096398 -1.335699 4 1 0 -0.538809 -2.500317 -1.726460 5 6 0 0.973985 1.423166 0.002989 6 6 0 0.175285 1.755145 -0.991830 7 1 0 -0.693992 1.166421 -1.213931 8 1 0 0.377359 2.592303 -1.631816 9 1 0 -1.847592 -2.006536 0.251769 10 1 0 1.866980 1.995489 0.183389 11 6 0 -0.661505 -0.334949 1.029919 12 1 0 -0.793602 -0.764905 2.019700 13 1 0 -1.402438 0.456655 0.948031 14 6 0 0.755921 0.281156 0.979083 15 1 0 0.982614 0.657215 1.973651 16 1 0 1.483668 -0.502936 0.784383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318255 0.000000 3 H 2.080614 1.073111 0.000000 4 H 2.096528 1.072963 1.831819 0.000000 5 C 3.449152 3.527456 2.881425 4.546786 0.000000 6 C 3.527456 3.483612 2.899346 4.377051 1.318255 7 H 2.881425 2.899346 2.595305 3.705635 2.080614 8 H 4.546786 4.377051 3.705635 5.175240 2.096528 9 H 1.075890 2.073822 3.032892 2.422834 4.448150 10 H 4.448150 4.448462 3.680587 5.444963 1.075890 11 C 1.518058 2.528691 2.774031 3.507350 2.611586 12 H 2.114300 3.263634 3.637441 4.136459 3.461090 13 H 2.140146 3.156855 3.394438 4.079515 2.733977 14 C 2.611586 3.025918 2.700005 4.090584 1.518058 15 H 3.461090 4.044590 3.767799 5.096623 2.114300 16 H 2.733977 2.817507 2.383220 3.792661 2.140146 6 7 8 9 10 6 C 0.000000 7 H 1.073111 0.000000 8 H 1.072963 1.831819 0.000000 9 H 4.448462 3.680587 5.444963 0.000000 10 H 2.073822 3.032892 2.422834 5.460671 0.000000 11 C 3.025918 2.700005 4.090584 2.192378 3.541298 12 H 4.044590 3.767799 5.096623 2.403772 4.250943 13 H 2.817507 2.383220 3.792661 2.598125 3.693478 14 C 2.528691 2.774031 3.507350 3.541298 2.192378 15 H 3.263634 3.637441 4.136459 4.250943 2.403772 16 H 3.156855 3.394438 4.079515 3.693478 2.598125 11 12 13 14 15 11 C 0.000000 12 H 1.087188 0.000000 13 H 1.087347 1.735329 0.000000 14 C 1.546371 2.139661 2.165704 0.000000 15 H 2.139661 2.275849 2.603957 1.087188 0.000000 16 H 2.165704 2.603957 3.045850 1.087347 1.735329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293858 1.699356 0.008610 2 6 0 -1.043835 1.394380 -1.031736 3 1 0 -1.243941 0.369476 -1.278915 4 1 0 -1.448460 2.144234 -1.683846 5 6 0 0.293858 -1.699356 0.008610 6 6 0 1.043835 -1.394380 -1.031736 7 1 0 1.243941 -0.369476 -1.278915 8 1 0 1.448460 -2.144234 -1.683846 9 1 0 -0.063144 2.729605 0.215724 10 1 0 0.063144 -2.729605 0.215724 11 6 0 0.293858 0.715167 1.003829 12 1 0 0.141362 1.129110 1.997496 13 1 0 1.371081 0.662901 0.865327 14 6 0 -0.293858 -0.715167 1.003829 15 1 0 -0.141362 -1.129110 1.997496 16 1 0 -1.371081 -0.662901 0.865327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4388390 2.5557452 2.0917799 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.1916417304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.686189394 A.U. after 13 cycles Convg = 0.2532D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003373100 0.000462201 -0.001488082 2 6 -0.001519452 0.004297405 0.002691031 3 1 0.001771689 -0.003513910 -0.001198032 4 1 -0.000543544 0.000336132 0.000014079 5 6 -0.003500460 -0.000389637 -0.001183547 6 6 0.001757271 -0.004432903 0.002297703 7 1 -0.001868469 0.003569050 -0.000832122 8 1 0.000541552 -0.000334997 -0.000055877 9 1 -0.000153484 -0.000738809 -0.000173831 10 1 0.000138172 0.000747533 -0.000147365 11 6 -0.001337478 0.000013512 0.000784386 12 1 -0.000156557 -0.000767090 -0.000744780 13 1 0.000530197 -0.000035925 0.000023034 14 6 0.001405943 -0.000052520 0.000651810 15 1 0.000087032 0.000806703 -0.000713647 16 1 -0.000525512 0.000033256 0.000075240 ------------------------------------------------------------------- Cartesian Forces: Max 0.004432903 RMS 0.001627994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002823580 RMS 0.000795073 Search for a local minimum. Step number 16 out of a maximum of 99 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 15 16 DE= -9.27D-04 DEPred=-7.80D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 6.24D-01 DXNew= 4.6004D+00 1.8712D+00 Trust test= 1.19D+00 RLast= 6.24D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00088 0.00331 0.00851 0.01338 0.01611 Eigenvalues --- 0.01887 0.02549 0.03263 0.03486 0.04481 Eigenvalues --- 0.04699 0.05112 0.05281 0.06406 0.09704 Eigenvalues --- 0.09755 0.09941 0.10485 0.11961 0.12595 Eigenvalues --- 0.14711 0.15602 0.15999 0.16357 0.19280 Eigenvalues --- 0.21241 0.26198 0.27511 0.28694 0.32939 Eigenvalues --- 0.33341 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37377 0.37639 0.49806 Eigenvalues --- 0.50943 0.69446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.69647443D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.684221429116 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.91460 0.00000 0.00000 0.00149 0.08391 Point # 5 is marked for removal RFO step: Lambda=-1.06651681D-03 EMin= 8.84871585D-04 Iteration 1 RMS(Cart)= 0.03405214 RMS(Int)= 0.00765125 Iteration 2 RMS(Cart)= 0.00668994 RMS(Int)= 0.00046351 Iteration 3 RMS(Cart)= 0.00005101 RMS(Int)= 0.00046220 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046220 ClnCor: largest displacement from symmetrization is 1.62D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824 R2 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454 R3 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R4 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462 R5 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718 R6 5.47897 -0.00098 -0.02861 0.15733 0.12903 5.60801 R7 5.47897 -0.00098 -0.02861 0.15733 0.12903 5.60801 R8 4.90442 0.00240 -0.06980 0.36597 0.29589 5.20031 R9 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824 R10 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454 R11 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R12 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462 R13 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718 R14 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R15 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R16 2.92222 0.00015 0.00072 -0.00480 -0.00380 2.91842 R17 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R18 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 A1 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328 A2 2.19894 0.00096 0.00220 0.00606 0.00831 2.20726 A3 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247 A4 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308 A5 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645 A6 1.32751 0.00004 0.01762 -0.06943 -0.05077 1.27674 A7 2.04559 -0.00085 -0.00060 -0.00142 -0.00217 2.04343 A8 2.30624 -0.00052 0.00401 -0.02070 -0.01770 2.28854 A9 1.99792 -0.00173 0.01378 -0.08806 -0.07335 1.92457 A10 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328 A11 2.19894 0.00096 0.00220 0.00606 0.00831 2.20726 A12 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247 A13 1.32751 0.00004 0.01762 -0.06943 -0.05077 1.27674 A14 2.30624 -0.00052 0.00401 -0.02070 -0.01770 2.28854 A15 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308 A16 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645 A17 2.04559 -0.00085 -0.00060 -0.00142 -0.00217 2.04343 A18 1.99792 -0.00173 0.01378 -0.08806 -0.07335 1.92457 A19 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A20 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A21 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A22 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 A23 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A24 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A25 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A26 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A27 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A28 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A29 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A30 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 D1 3.09012 0.00074 0.00192 0.01557 0.01789 3.10801 D2 -0.01220 0.00012 0.00018 0.00262 0.00249 -0.00971 D3 2.28014 -0.00055 0.01772 -0.06617 -0.04924 2.23090 D4 -0.06654 0.00092 0.00439 0.00691 0.01118 -0.05536 D5 3.11433 0.00030 0.00266 -0.00604 -0.00422 3.11010 D6 -0.87652 -0.00037 0.02020 -0.07483 -0.05595 -0.93247 D7 -2.37153 -0.00030 -0.02162 0.08666 0.06540 -2.30612 D8 1.91461 -0.00045 -0.02258 0.08697 0.06482 1.97943 D9 -0.26607 0.00007 -0.02145 0.08901 0.06767 -0.19840 D10 0.75571 -0.00014 -0.01925 0.07839 0.05896 0.81467 D11 -1.24134 -0.00029 -0.02020 0.07870 0.05838 -1.18296 D12 2.86117 0.00023 -0.01908 0.08074 0.06122 2.92239 D13 -0.72546 -0.00037 0.01339 -0.05428 -0.04189 -0.76735 D14 2.37876 0.00022 0.01503 -0.04202 -0.02729 2.35147 D15 1.85190 -0.00044 -0.03447 0.10928 0.07462 1.92652 D16 -2.31909 -0.00101 -0.01601 0.03561 0.01942 -2.29967 D17 1.85190 -0.00044 -0.03447 0.10928 0.07462 1.92652 D18 -2.31909 -0.00101 -0.01601 0.03561 0.01942 -2.29967 D19 2.28014 -0.00055 0.01772 -0.06617 -0.04924 2.23090 D20 3.09012 0.00074 0.00192 0.01557 0.01789 3.10801 D21 -0.01220 0.00012 0.00018 0.00262 0.00249 -0.00971 D22 -0.87652 -0.00037 0.02020 -0.07483 -0.05595 -0.93247 D23 -0.06654 0.00092 0.00439 0.00691 0.01118 -0.05536 D24 3.11433 0.00030 0.00266 -0.00604 -0.00422 3.11010 D25 -0.26607 0.00007 -0.02145 0.08901 0.06767 -0.19840 D26 -2.37153 -0.00030 -0.02162 0.08666 0.06540 -2.30612 D27 1.91461 -0.00045 -0.02258 0.08697 0.06482 1.97943 D28 2.86117 0.00023 -0.01908 0.08074 0.06122 2.92239 D29 0.75571 -0.00014 -0.01925 0.07839 0.05896 0.81467 D30 -1.24134 -0.00029 -0.02020 0.07870 0.05838 -1.18296 D31 -0.72546 -0.00037 0.01339 -0.05428 -0.04189 -0.76735 D32 2.37876 0.00022 0.01503 -0.04202 -0.02729 2.35147 D33 1.48976 -0.00069 0.00778 -0.05748 -0.04877 1.44098 D34 -2.68843 -0.00075 0.00740 -0.05951 -0.05165 -2.74007 D35 -0.69047 -0.00026 0.00851 -0.05516 -0.04621 -0.73668 D36 -2.68843 -0.00075 0.00740 -0.05951 -0.05165 -2.74007 D37 -0.58342 -0.00080 0.00702 -0.06155 -0.05452 -0.63794 D38 1.41454 -0.00032 0.00813 -0.05719 -0.04909 1.36545 D39 -0.69047 -0.00026 0.00851 -0.05516 -0.04621 -0.73668 D40 1.41454 -0.00032 0.00813 -0.05719 -0.04909 1.36545 D41 -2.87069 0.00017 0.00924 -0.05284 -0.04366 -2.91434 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.125957 0.001800 NO RMS Displacement 0.038695 0.001200 NO Predicted change in Energy=-6.364158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972408 -1.402658 0.000205 2 6 0 -0.248317 -1.703498 -1.057593 3 1 0 0.637745 -1.150646 -1.296566 4 1 0 -0.526776 -2.493337 -1.727950 5 6 0 0.970290 1.403865 -0.016179 6 6 0 0.149706 1.759681 -0.982505 7 1 0 -0.756483 1.218297 -1.165759 8 1 0 0.365222 2.585383 -1.632530 9 1 0 -1.874595 -1.956182 0.197197 10 1 0 1.888544 1.948234 0.123851 11 6 0 -0.659009 -0.337792 1.034231 12 1 0 -0.784807 -0.794796 2.012550 13 1 0 -1.402994 0.452314 0.974736 14 6 0 0.753853 0.283755 0.983760 15 1 0 0.973257 0.687426 1.968999 16 1 0 1.486772 -0.500047 0.811110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316719 0.000000 3 H 2.082719 1.071381 0.000000 4 H 2.091575 1.072737 1.828940 0.000000 5 C 3.413344 3.496462 2.876717 4.512156 0.000000 6 C 3.496462 3.486784 2.967629 4.370524 1.316719 7 H 2.876717 2.967629 2.751886 3.760991 2.082719 8 H 4.512156 4.370524 3.760991 5.157341 2.091575 9 H 1.076632 2.069572 3.031842 2.410673 4.407813 10 H 4.407813 4.392849 3.631135 5.384282 1.076632 11 C 1.517026 2.531709 2.788354 3.506210 2.606021 12 H 2.110503 3.246435 3.619466 4.116183 3.468460 13 H 2.139168 3.179806 3.448610 4.092570 2.742232 14 C 2.606021 3.020039 2.696456 4.087251 1.517026 15 H 3.468460 4.045865 3.762312 5.102430 2.110503 16 H 2.742232 2.819730 2.363561 3.804524 2.139168 6 7 8 9 10 6 C 0.000000 7 H 1.071381 0.000000 8 H 1.072737 1.828940 0.000000 9 H 4.392849 3.631135 5.384282 0.000000 10 H 2.069572 3.031842 2.410673 5.423196 0.000000 11 C 3.020039 2.696456 4.087251 2.190310 3.541855 12 H 4.045865 3.762312 5.102430 2.414945 4.270621 13 H 2.819730 2.363561 3.804524 2.574456 3.714297 14 C 2.531709 2.788354 3.506210 3.541855 2.190310 15 H 3.246435 3.619466 4.116183 4.270621 2.414945 16 H 3.179806 3.448610 4.092570 3.714297 2.574456 11 12 13 14 15 11 C 0.000000 12 H 1.087100 0.000000 13 H 1.086886 1.736231 0.000000 14 C 1.544360 2.142232 2.163443 0.000000 15 H 2.142232 2.299928 2.586582 1.087100 0.000000 16 H 2.163443 2.586582 3.047050 1.086886 1.736231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287848 1.682222 -0.008808 2 6 0 -1.070547 1.375989 -1.022392 3 1 0 -1.328589 0.357868 -1.233823 4 1 0 -1.459633 2.125797 -1.683576 5 6 0 0.287848 -1.682222 -0.008808 6 6 0 1.070547 -1.375989 -1.022392 7 1 0 1.328589 -0.357868 -1.233823 8 1 0 1.459633 -2.125797 -1.683576 9 1 0 -0.021001 2.711517 0.159957 10 1 0 0.021001 -2.711517 0.159957 11 6 0 0.287848 0.716523 1.009704 12 1 0 0.109918 1.144699 1.992960 13 1 0 1.367562 0.671493 0.893457 14 6 0 -0.287848 -0.716523 1.009704 15 1 0 -0.109918 -1.144699 1.992960 16 1 0 -1.367562 -0.671493 0.893457 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3958235 2.5713053 2.1155041 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.4401098608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.686984409 A.U. after 10 cycles Convg = 0.5912D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001195782 0.000004242 -0.000152925 2 6 -0.000643866 0.002436431 0.002142560 3 1 0.001769087 -0.001841672 -0.001541005 4 1 -0.000404361 0.000223863 -0.000380462 5 6 -0.001204910 0.000000959 -0.000038570 6 6 0.000838322 -0.002547223 0.001936542 7 1 -0.001902798 0.001917854 -0.001263850 8 1 0.000365785 -0.000201884 -0.000428740 9 1 -0.000150630 -0.000141166 -0.000210667 10 1 0.000130287 0.000152757 -0.000216076 11 6 -0.000420843 -0.000331941 0.000186312 12 1 0.000122972 -0.000227465 -0.000180892 13 1 0.000196061 0.000001157 0.000061099 14 6 0.000437504 0.000322448 0.000163167 15 1 -0.000139022 0.000236610 -0.000155798 16 1 -0.000189367 -0.000004970 0.000079306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547223 RMS 0.000961767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568755 RMS 0.000443664 Search for a local minimum. Step number 17 out of a maximum of 99 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 16 17 DE= -7.95D-04 DEPred=-6.36D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 4.86D-01 DXNew= 4.6004D+00 1.4575D+00 Trust test= 1.25D+00 RLast= 4.86D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00090 0.00336 0.00886 0.01342 0.01614 Eigenvalues --- 0.01956 0.02514 0.03302 0.03692 0.04514 Eigenvalues --- 0.04637 0.04936 0.05314 0.05416 0.07941 Eigenvalues --- 0.09549 0.09897 0.10484 0.11238 0.12579 Eigenvalues --- 0.13927 0.15412 0.15997 0.16344 0.19726 Eigenvalues --- 0.21051 0.26253 0.27364 0.28573 0.33319 Eigenvalues --- 0.34099 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37397 0.37633 0.49353 Eigenvalues --- 0.51000 0.67546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.54113225D-05. Matrix for removal 2 Erem= -231.684221429116 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.98001 0.00000 0.00000 0.00000 0.01999 Point # 5 is marked for removal RFO step: Lambda=-8.26990322D-04 EMin= 8.97727290D-04 Iteration 1 RMS(Cart)= 0.03940318 RMS(Int)= 0.00928976 Iteration 2 RMS(Cart)= 0.00826400 RMS(Int)= 0.00047557 Iteration 3 RMS(Cart)= 0.00006511 RMS(Int)= 0.00047354 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047354 ClnCor: largest displacement from symmetrization is 3.96D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648 R2 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580 R3 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R4 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462 R5 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803 R6 5.60801 -0.00069 -0.00715 0.13476 0.12789 5.73589 R7 5.60801 -0.00069 -0.00715 0.13476 0.12789 5.73589 R8 5.20031 0.00157 -0.01917 0.33591 0.31630 5.51661 R9 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648 R10 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580 R11 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R12 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462 R13 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803 R14 2.05432 -0.00008 -0.00010 0.00046 0.00036 2.05468 R15 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R16 2.91842 -0.00007 0.00040 -0.00737 -0.00725 2.91116 R17 2.05432 -0.00008 -0.00010 0.00046 0.00036 2.05468 R18 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 A1 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657 A2 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645 A3 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997 A4 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020 A5 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651 A6 1.27674 0.00017 0.00469 -0.05586 -0.05096 1.22579 A7 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641 A8 2.28854 -0.00064 0.00128 -0.03159 -0.03168 2.25686 A9 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758 A10 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657 A11 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645 A12 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997 A13 1.27674 0.00017 0.00469 -0.05586 -0.05096 1.22579 A14 2.28854 -0.00064 0.00128 -0.03159 -0.03168 2.25686 A15 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020 A16 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651 A17 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641 A18 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758 A19 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A20 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A21 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A22 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 A23 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A24 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A25 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A26 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A27 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A28 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A29 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A30 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 D1 3.10801 0.00034 0.00027 0.01097 0.01168 3.11969 D2 -0.00971 0.00014 0.00013 0.00018 0.00020 -0.00951 D3 2.23090 -0.00054 0.00491 -0.06894 -0.06393 2.16697 D4 -0.05536 0.00047 0.00106 0.00932 0.01072 -0.04464 D5 3.11010 0.00027 0.00091 -0.00148 -0.00076 3.10935 D6 -0.93247 -0.00041 0.00569 -0.07059 -0.06489 -0.99736 D7 -2.30612 -0.00006 -0.00644 0.08145 0.07528 -2.23084 D8 1.97943 -0.00021 -0.00663 0.07907 0.07254 2.05198 D9 -0.19840 0.00004 -0.00633 0.08442 0.07846 -0.11994 D10 0.81467 0.00006 -0.00568 0.07982 0.07431 0.88898 D11 -1.18296 -0.00009 -0.00587 0.07743 0.07157 -1.11139 D12 2.92239 0.00015 -0.00557 0.08279 0.07749 2.99988 D13 -0.76735 -0.00013 0.00359 -0.04427 -0.04027 -0.80762 D14 2.35147 0.00007 0.00373 -0.03400 -0.02935 2.32212 D15 1.92652 -0.00055 -0.00881 0.07794 0.06803 1.99455 D16 -2.29967 -0.00069 -0.00381 0.01618 0.01370 -2.28597 D17 1.92652 -0.00055 -0.00881 0.07794 0.06803 1.99455 D18 -2.29967 -0.00069 -0.00381 0.01618 0.01370 -2.28597 D19 2.23090 -0.00054 0.00491 -0.06894 -0.06393 2.16697 D20 3.10801 0.00034 0.00027 0.01097 0.01168 3.11969 D21 -0.00971 0.00014 0.00013 0.00018 0.00020 -0.00951 D22 -0.93247 -0.00041 0.00569 -0.07059 -0.06489 -0.99736 D23 -0.05536 0.00047 0.00106 0.00932 0.01072 -0.04464 D24 3.11010 0.00027 0.00091 -0.00148 -0.00076 3.10935 D25 -0.19840 0.00004 -0.00633 0.08442 0.07846 -0.11994 D26 -2.30612 -0.00006 -0.00644 0.08145 0.07528 -2.23084 D27 1.97943 -0.00021 -0.00663 0.07907 0.07254 2.05198 D28 2.92239 0.00015 -0.00557 0.08279 0.07749 2.99988 D29 0.81467 0.00006 -0.00568 0.07982 0.07431 0.88898 D30 -1.18296 -0.00009 -0.00587 0.07743 0.07157 -1.11139 D31 -0.76735 -0.00013 0.00359 -0.04427 -0.04027 -0.80762 D32 2.35147 0.00007 0.00373 -0.03400 -0.02935 2.32212 D33 1.44098 -0.00046 0.00340 -0.06905 -0.06564 1.37534 D34 -2.74007 -0.00034 0.00345 -0.06808 -0.06466 -2.80473 D35 -0.73668 -0.00023 0.00366 -0.06435 -0.06057 -0.79725 D36 -2.74007 -0.00034 0.00345 -0.06808 -0.06466 -2.80473 D37 -0.63794 -0.00023 0.00350 -0.06711 -0.06368 -0.70162 D38 1.36545 -0.00011 0.00371 -0.06339 -0.05959 1.30586 D39 -0.73668 -0.00023 0.00366 -0.06435 -0.06057 -0.79725 D40 1.36545 -0.00011 0.00371 -0.06339 -0.05959 1.30586 D41 -2.91434 0.00000 0.00392 -0.05966 -0.05551 -2.96985 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.136974 0.001800 NO RMS Displacement 0.044848 0.001200 NO Predicted change in Energy=-5.265375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966109 -1.376401 -0.019277 2 6 0 -0.217540 -1.700968 -1.051554 3 1 0 0.710229 -1.206860 -1.258838 4 1 0 -0.516544 -2.471490 -1.736112 5 6 0 0.962100 1.378685 -0.036367 6 6 0 0.119637 1.756749 -0.973713 7 1 0 -0.824907 1.272198 -1.118323 8 1 0 0.354203 2.563983 -1.640854 9 1 0 -1.900028 -1.891981 0.130867 10 1 0 1.907391 1.887786 0.052024 11 6 0 -0.654144 -0.343203 1.044224 12 1 0 -0.768860 -0.831275 2.009017 13 1 0 -1.403045 0.443343 1.013206 14 6 0 0.749974 0.288604 0.994448 15 1 0 0.957140 0.724002 1.968979 16 1 0 1.490502 -0.493172 0.849830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 2.091737 1.071384 0.000000 4 H 2.085390 1.073186 1.825390 0.000000 5 C 3.362852 3.450567 2.871048 4.460870 0.000000 6 C 3.450567 3.474989 3.035304 4.343268 1.315787 7 H 2.871048 3.035304 2.919267 3.806830 2.091737 8 H 4.460870 4.343268 3.806830 5.111092 2.085390 9 H 1.077298 2.065278 3.035476 2.394885 4.349368 10 H 4.349368 4.314206 3.567687 5.298695 1.077298 11 C 1.515208 2.535041 2.812741 3.504113 2.597079 12 H 2.109513 3.229150 3.606611 4.096335 3.473289 13 H 2.137382 3.204173 3.514439 4.103765 2.751432 14 C 2.597079 3.013404 2.704680 4.083888 1.515208 15 H 3.473289 4.047711 3.769350 5.109854 2.109513 16 H 2.751432 2.826913 2.358953 3.824797 2.137382 6 7 8 9 10 6 C 0.000000 7 H 1.071384 0.000000 8 H 1.073186 1.825390 0.000000 9 H 4.314206 3.567687 5.298695 0.000000 10 H 2.065278 3.035476 2.394885 5.365565 0.000000 11 C 3.013404 2.704680 4.083888 2.187501 3.538818 12 H 4.047711 3.769350 5.109854 2.435587 4.287823 13 H 2.826913 2.358953 3.824797 2.545438 3.737548 14 C 2.535041 2.812741 3.504113 3.538818 2.187501 15 H 3.229150 3.606611 4.096335 4.287823 2.435587 16 H 3.204173 3.514439 4.103765 3.737548 2.545438 11 12 13 14 15 11 C 0.000000 12 H 1.087290 0.000000 13 H 1.086494 1.737378 0.000000 14 C 1.540521 2.142506 2.158654 0.000000 15 H 2.142506 2.323696 2.561785 1.087290 0.000000 16 H 2.158654 2.561785 3.045713 1.086494 1.737378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279281 1.658070 -0.028220 2 6 0 -1.093880 1.349931 -1.014513 3 1 0 -1.418465 0.344218 -1.190725 4 1 0 -1.457492 2.099174 -1.691379 5 6 0 0.279281 -1.658070 -0.028220 6 6 0 1.093880 -1.349931 -1.014513 7 1 0 1.418465 -0.344218 -1.190725 8 1 0 1.457492 -2.099174 -1.691379 9 1 0 0.031603 2.682597 0.091227 10 1 0 -0.031603 -2.682597 0.091227 11 6 0 0.279281 0.717846 1.020513 12 1 0 0.069877 1.159745 1.991633 13 1 0 1.361616 0.681978 0.932563 14 6 0 -0.279281 -0.717846 1.020513 15 1 0 -0.069877 -1.159745 1.991633 16 1 0 -1.361616 -0.681978 0.932563 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3269854 2.6063078 2.1483347 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.8146800916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687543150 A.U. after 11 cycles Convg = 0.2790D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560152 -0.000171466 0.000389721 2 6 0.000105172 0.000158643 0.000937232 3 1 0.000741236 -0.000576142 -0.000698556 4 1 -0.000087715 0.000294165 -0.000521178 5 6 0.000595102 0.000151553 0.000343422 6 6 -0.000016015 -0.000209440 0.000933012 7 1 -0.000802792 0.000611213 -0.000592700 8 1 0.000037017 -0.000265279 -0.000542319 9 1 0.000053686 0.000142248 -0.000145862 10 1 -0.000067675 -0.000134278 -0.000147587 11 6 0.000030603 -0.000272107 -0.000069092 12 1 0.000117163 0.000049514 0.000042375 13 1 -0.000255215 -0.000086495 0.000045919 14 6 -0.000036330 0.000275369 -0.000051031 15 1 -0.000112732 -0.000052039 0.000050576 16 1 0.000258647 0.000084540 0.000026068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937232 RMS 0.000374262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000497450 RMS 0.000196088 Search for a local minimum. Step number 18 out of a maximum of 99 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 17 18 DE= -5.59D-04 DEPred=-5.27D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 5.38D-01 DXNew= 4.6004D+00 1.6152D+00 Trust test= 1.06D+00 RLast= 5.38D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00100 0.00342 0.00932 0.01375 0.01617 Eigenvalues --- 0.02019 0.02501 0.03337 0.03899 0.03917 Eigenvalues --- 0.04653 0.05071 0.05394 0.05557 0.07884 Eigenvalues --- 0.09561 0.09851 0.10446 0.11226 0.12550 Eigenvalues --- 0.13697 0.15166 0.15996 0.16350 0.20230 Eigenvalues --- 0.20710 0.26364 0.27169 0.28588 0.33384 Eigenvalues --- 0.34829 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.37410 0.37625 0.48927 Eigenvalues --- 0.51052 0.67629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.71698029D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67998 -0.68581 0.02860 0.28787 -0.31064 Iteration 1 RMS(Cart)= 0.04889373 RMS(Int)= 0.00935875 Iteration 2 RMS(Cart)= 0.00827193 RMS(Int)= 0.00373563 Iteration 3 RMS(Cart)= 0.00003875 RMS(Int)= 0.00373540 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00373540 ClnCor: largest displacement from symmetrization is 3.38D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824 R2 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575 R3 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R4 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655 R5 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869 R6 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638 R7 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638 R8 5.51661 0.00047 0.29244 0.01760 0.30716 5.82377 R9 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824 R10 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575 R11 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R12 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655 R13 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869 R14 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R15 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R16 2.91116 0.00039 -0.00712 0.00305 -0.00632 2.90484 R17 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R18 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 A1 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626 A2 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618 A3 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055 A4 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615 A5 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020 A6 1.22579 0.00021 -0.05923 -0.00032 -0.06304 1.16275 A7 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677 A8 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854 A9 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75237 A10 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626 A11 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618 A12 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055 A13 1.22579 0.00021 -0.05923 -0.00032 -0.06304 1.16275 A14 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854 A15 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615 A16 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020 A17 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677 A18 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75237 A19 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A20 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A21 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A22 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 A23 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A24 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A25 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A26 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A27 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A28 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A29 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A30 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 D1 3.11969 0.00002 0.00183 -0.00036 0.00229 3.12198 D2 -0.00951 0.00019 -0.00082 0.00264 0.00256 -0.00695 D3 2.16697 -0.00016 -0.07042 -0.00485 -0.07102 2.09595 D4 -0.04464 0.00009 -0.00510 0.00400 0.00228 -0.04236 D5 3.10935 0.00025 -0.00775 0.00700 0.00254 3.11189 D6 -0.99736 -0.00010 -0.07736 -0.00049 -0.07104 -1.06840 D7 -2.23084 0.00002 0.08814 0.00406 0.09155 -2.13929 D8 2.05198 0.00010 0.08857 0.00628 0.09281 2.14479 D9 -0.11994 0.00002 0.08904 0.00400 0.09425 -0.02568 D10 0.88898 0.00008 0.08146 0.00822 0.09153 0.98050 D11 -1.11139 0.00016 0.08189 0.01044 0.09279 -1.01860 D12 2.99988 0.00009 0.08236 0.00816 0.09423 3.09411 D13 -0.80762 0.00000 -0.04531 -0.00492 -0.04127 -0.84889 D14 2.32212 -0.00015 -0.04277 -0.00776 -0.04158 2.28055 D15 1.99455 -0.00024 0.09769 0.00345 0.09511 2.08966 D16 -2.28597 -0.00002 0.03370 0.00561 0.04719 -2.23878 D17 1.99455 -0.00024 0.09769 0.00345 0.09511 2.08966 D18 -2.28597 -0.00002 0.03370 0.00561 0.04719 -2.23878 D19 2.16697 -0.00016 -0.07042 -0.00485 -0.07102 2.09595 D20 3.11969 0.00002 0.00183 -0.00036 0.00229 3.12198 D21 -0.00951 0.00019 -0.00082 0.00264 0.00256 -0.00695 D22 -0.99736 -0.00010 -0.07736 -0.00049 -0.07104 -1.06840 D23 -0.04464 0.00009 -0.00510 0.00400 0.00228 -0.04236 D24 3.10935 0.00025 -0.00775 0.00700 0.00254 3.11189 D25 -0.11994 0.00002 0.08904 0.00400 0.09425 -0.02568 D26 -2.23084 0.00002 0.08814 0.00406 0.09155 -2.13929 D27 2.05198 0.00010 0.08857 0.00628 0.09281 2.14479 D28 2.99988 0.00009 0.08236 0.00816 0.09423 3.09411 D29 0.88898 0.00008 0.08146 0.00822 0.09153 0.98050 D30 -1.11139 0.00016 0.08189 0.01044 0.09279 -1.01860 D31 -0.80762 0.00000 -0.04531 -0.00492 -0.04127 -0.84889 D32 2.32212 -0.00015 -0.04277 -0.00776 -0.04158 2.28055 D33 1.37534 -0.00022 -0.06282 -0.00535 -0.07360 1.30175 D34 -2.80473 -0.00009 -0.06232 -0.00477 -0.07013 -2.87486 D35 -0.79725 -0.00010 -0.06216 -0.00591 -0.06992 -0.86718 D36 -2.80473 -0.00009 -0.06232 -0.00477 -0.07013 -2.87486 D37 -0.70162 0.00005 -0.06182 -0.00419 -0.06666 -0.76828 D38 1.30586 0.00003 -0.06166 -0.00533 -0.06646 1.23940 D39 -0.79725 -0.00010 -0.06216 -0.00591 -0.06992 -0.86718 D40 1.30586 0.00003 -0.06166 -0.00533 -0.06646 1.23940 D41 -2.96985 0.00001 -0.06151 -0.00646 -0.06625 -3.03610 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.171077 0.001800 NO RMS Displacement 0.054423 0.001200 NO Predicted change in Energy=-1.001823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962921 -1.344041 -0.043554 2 6 0 -0.179159 -1.695767 -1.041428 3 1 0 0.787658 -1.257730 -1.194531 4 1 0 -0.491294 -2.436427 -1.753101 5 6 0 0.956535 1.347679 -0.061948 6 6 0 0.082378 1.750908 -0.960281 7 1 0 -0.895741 1.319310 -1.044286 8 1 0 0.327362 2.529828 -1.657240 9 1 0 -1.931296 -1.807174 0.047402 10 1 0 1.930364 1.807705 -0.038506 11 6 0 -0.650016 -0.347576 1.052820 12 1 0 -0.751775 -0.866748 2.003234 13 1 0 -1.406435 0.432678 1.055979 14 6 0 0.746694 0.292494 1.003622 15 1 0 0.939674 0.759692 1.966776 16 1 0 1.497971 -0.484830 0.892602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316718 0.000000 3 H 2.096836 1.072405 0.000000 4 H 2.082857 1.073539 1.826759 0.000000 5 C 3.306055 3.392896 2.845947 4.390406 0.000000 6 C 3.392896 3.457536 3.099063 4.300167 1.316718 7 H 2.845947 3.099063 3.081808 3.843379 2.096836 8 H 4.390406 4.300167 3.843379 5.034191 2.082857 9 H 1.077272 2.065900 3.039242 2.389849 4.278390 10 H 4.278390 4.210731 3.469735 5.178506 1.077272 11 C 1.514228 2.534798 2.818842 3.501669 2.587973 12 H 2.112282 3.207043 3.570493 4.079436 3.476634 13 H 2.135979 3.230418 3.568797 4.118274 2.769588 14 C 2.587973 2.998768 2.690120 4.071750 1.514228 15 H 3.476634 4.041083 3.753260 5.108849 2.112282 16 H 2.769588 2.831890 2.336245 3.842610 2.135979 6 7 8 9 10 6 C 0.000000 7 H 1.072405 0.000000 8 H 1.073539 1.826759 0.000000 9 H 4.210731 3.469735 5.178506 0.000000 10 H 2.065900 3.039242 2.389849 5.290287 0.000000 11 C 2.998768 2.690120 4.071750 2.187000 3.534768 12 H 4.041083 3.753260 5.108849 2.470010 4.302937 13 H 2.831890 2.336245 3.842610 2.511900 3.771316 14 C 2.534798 2.818842 3.501669 3.534768 2.187000 15 H 3.207043 3.570493 4.079436 4.302937 2.470010 16 H 3.230418 3.568797 4.118274 3.771316 2.511900 11 12 13 14 15 11 C 0.000000 12 H 1.087741 0.000000 13 H 1.086727 1.736197 0.000000 14 C 1.537176 2.142072 2.158323 0.000000 15 H 2.142072 2.346835 2.537857 1.087741 0.000000 16 H 2.158323 2.537857 3.050260 1.086727 1.736197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269581 1.630897 -0.052258 2 6 0 -1.124605 1.312975 -1.001787 3 1 0 -1.507655 0.318376 -1.120520 4 1 0 -1.463634 2.047815 -1.707163 5 6 0 0.269581 -1.630897 -0.052258 6 6 0 1.124605 -1.312975 -1.001787 7 1 0 1.507655 -0.318376 -1.120520 8 1 0 1.463634 -2.047815 -1.707163 9 1 0 0.093593 2.643487 0.005027 10 1 0 -0.093593 -2.643487 0.005027 11 6 0 0.269581 0.719759 1.030340 12 1 0 0.025777 1.173134 1.988563 13 1 0 1.354792 0.700399 0.976328 14 6 0 -0.269581 -0.719759 1.030340 15 1 0 -0.025777 -1.173134 1.988563 16 1 0 -1.354792 -0.700399 0.976328 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2520706 2.6514009 2.1950502 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 224.3227813650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687636984 A.U. after 11 cycles Convg = 0.3186D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077716 -0.000645350 -0.000511466 2 6 -0.000950040 -0.000240659 0.001646337 3 1 -0.000544992 -0.000678802 -0.000508405 4 1 0.000542485 0.000299884 -0.000509253 5 6 -0.000124315 0.000671900 -0.000466057 6 6 0.001102851 0.000153595 0.001559182 7 1 0.000495948 0.000706745 -0.000520396 8 1 -0.000589209 -0.000273263 -0.000470871 9 1 0.000156538 -0.000100307 -0.000111949 10 1 -0.000166211 0.000105819 -0.000090964 11 6 -0.000342150 -0.000560786 0.000246244 12 1 0.000141002 -0.000074671 -0.000046265 13 1 0.000160125 -0.000045568 -0.000224624 14 6 0.000365455 0.000547508 0.000242614 15 1 -0.000144568 0.000076703 -0.000028540 16 1 -0.000180634 0.000057253 -0.000205587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646337 RMS 0.000526779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000937457 RMS 0.000319241 Search for a local minimum. Step number 19 out of a maximum of 99 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 18 19 DE= -9.38D-05 DEPred=-1.00D-04 R= 9.37D-01 SS= 1.41D+00 RLast= 5.87D-01 DXNew= 4.6004D+00 1.7621D+00 Trust test= 9.37D-01 RLast= 5.87D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00106 0.00351 0.00985 0.01398 0.01631 Eigenvalues --- 0.02091 0.02558 0.03370 0.03933 0.04118 Eigenvalues --- 0.04601 0.05091 0.05481 0.05496 0.08334 Eigenvalues --- 0.09753 0.09856 0.10395 0.11300 0.12511 Eigenvalues --- 0.13761 0.14901 0.15996 0.16359 0.20330 Eigenvalues --- 0.20759 0.26406 0.26900 0.28617 0.33479 Eigenvalues --- 0.35380 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37281 0.37406 0.37612 0.48514 Eigenvalues --- 0.51164 0.67392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.54648043D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46767 0.80725 -0.26994 0.00762 -0.01260 Iteration 1 RMS(Cart)= 0.01378820 RMS(Int)= 0.00029577 Iteration 2 RMS(Cart)= 0.00013029 RMS(Int)= 0.00027503 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027503 ClnCor: largest displacement from symmetrization is 2.50D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644 R2 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565 R3 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R4 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604 R5 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867 R6 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465 R7 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465 R8 5.82377 -0.00031 -0.07096 0.03209 -0.03915 5.78463 R9 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644 R10 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565 R11 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R12 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604 R13 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867 R14 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R15 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R16 2.90484 0.00072 0.00126 0.00269 0.00383 2.90867 R17 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R18 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 A1 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431 A2 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816 A3 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054 A4 2.13615 0.00039 0.00147 0.00114 0.00251 2.13867 A5 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294 A6 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845 A7 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152 A8 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555 A9 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833 A10 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431 A11 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816 A12 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054 A13 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845 A14 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555 A15 2.13615 0.00039 0.00147 0.00114 0.00251 2.13867 A16 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294 A17 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152 A18 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833 A19 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A20 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A21 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A22 1.84942 0.00018 0.00193 -0.00046 0.00140 1.85082 A23 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A24 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A25 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A26 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A27 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A28 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A29 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A30 1.84942 0.00018 0.00193 -0.00046 0.00140 1.85082 D1 3.12198 -0.00002 0.00210 -0.00094 0.00137 3.12335 D2 -0.00695 0.00016 -0.00131 0.00196 0.00059 -0.00636 D3 2.09595 0.00037 0.01902 -0.00372 0.01547 2.11141 D4 -0.04236 0.00010 0.00170 0.00034 0.00227 -0.04009 D5 3.11189 0.00028 -0.00171 0.00324 0.00149 3.11338 D6 -1.06840 0.00050 0.01862 -0.00244 0.01637 -1.05202 D7 -2.13929 -0.00002 -0.02648 0.00828 -0.01811 -2.15740 D8 2.14479 -0.00007 -0.02789 0.00991 -0.01798 2.12680 D9 -0.02568 0.00014 -0.02702 0.00866 -0.01818 -0.04387 D10 0.98050 0.00010 -0.02687 0.00949 -0.01726 0.96324 D11 -1.01860 0.00005 -0.02828 0.01112 -0.01714 -1.03574 D12 3.09411 0.00025 -0.02741 0.00987 -0.01734 3.07677 D13 -0.84889 0.00015 0.00990 -0.00121 0.00909 -0.83980 D14 2.28055 -0.00001 0.01317 -0.00396 0.00988 2.29043 D15 2.08966 -0.00044 -0.02975 0.00352 -0.02683 2.06282 D16 -2.23878 0.00036 -0.02045 0.00558 -0.01416 -2.25295 D17 2.08966 -0.00044 -0.02975 0.00352 -0.02683 2.06282 D18 -2.23878 0.00036 -0.02045 0.00558 -0.01416 -2.25295 D19 2.09595 0.00037 0.01902 -0.00372 0.01547 2.11141 D20 3.12198 -0.00002 0.00210 -0.00094 0.00137 3.12335 D21 -0.00695 0.00016 -0.00131 0.00196 0.00059 -0.00636 D22 -1.06840 0.00050 0.01862 -0.00244 0.01637 -1.05202 D23 -0.04236 0.00010 0.00170 0.00034 0.00227 -0.04009 D24 3.11189 0.00028 -0.00171 0.00324 0.00149 3.11338 D25 -0.02568 0.00014 -0.02702 0.00866 -0.01818 -0.04387 D26 -2.13929 -0.00002 -0.02648 0.00828 -0.01811 -2.15740 D27 2.14479 -0.00007 -0.02789 0.00991 -0.01798 2.12680 D28 3.09411 0.00025 -0.02741 0.00987 -0.01734 3.07677 D29 0.98050 0.00010 -0.02687 0.00949 -0.01726 0.96324 D30 -1.01860 0.00005 -0.02828 0.01112 -0.01714 -1.03574 D31 -0.84889 0.00015 0.00990 -0.00121 0.00909 -0.83980 D32 2.28055 -0.00001 0.01317 -0.00396 0.00988 2.29043 D33 1.30175 -0.00031 0.02019 -0.00666 0.01343 1.31517 D34 -2.87486 -0.00014 0.01861 -0.00548 0.01306 -2.86180 D35 -0.86718 -0.00010 0.01963 -0.00658 0.01306 -0.85412 D36 -2.87486 -0.00014 0.01861 -0.00548 0.01306 -2.86180 D37 -0.76828 0.00004 0.01704 -0.00431 0.01269 -0.75559 D38 1.23940 0.00007 0.01805 -0.00541 0.01269 1.25209 D39 -0.86718 -0.00010 0.01963 -0.00658 0.01306 -0.85412 D40 1.23940 0.00007 0.01805 -0.00541 0.01269 1.25209 D41 -3.03610 0.00011 0.01906 -0.00650 0.01269 -3.02341 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.042472 0.001800 NO RMS Displacement 0.013730 0.001200 NO Predicted change in Energy=-4.978240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964016 -1.354915 -0.037249 2 6 0 -0.190875 -1.701822 -1.043804 3 1 0 0.769324 -1.256128 -1.213657 4 1 0 -0.502194 -2.448278 -1.749738 5 6 0 0.958253 1.358198 -0.055196 6 6 0 0.093832 1.757113 -0.963429 7 1 0 -0.879312 1.318794 -1.065127 8 1 0 0.338564 2.541507 -1.654291 9 1 0 -1.925302 -1.829649 0.067428 10 1 0 1.926359 1.829047 -0.016812 11 6 0 -0.650181 -0.349751 1.051433 12 1 0 -0.751692 -0.863317 2.004700 13 1 0 -1.407291 0.429609 1.048073 14 6 0 0.746731 0.294741 1.002345 15 1 0 0.939722 0.756186 1.968055 16 1 0 1.498079 -0.481336 0.884828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315767 0.000000 3 H 2.097179 1.072136 0.000000 4 H 2.083588 1.073526 1.823558 0.000000 5 C 3.325119 3.414903 2.865733 4.415160 0.000000 6 C 3.414903 3.471563 3.098149 4.319588 1.315767 7 H 2.865733 3.098149 3.061092 3.847303 2.097179 8 H 4.415160 4.319588 3.847303 5.061021 2.083588 9 H 1.077219 2.063835 3.038275 2.389567 4.300267 10 H 4.300267 4.243162 3.505634 5.215017 1.077219 11 C 1.514620 2.535562 2.822613 3.503180 2.593988 12 H 2.110997 3.211072 3.581286 4.082910 3.478823 13 H 2.135168 3.224688 3.562974 4.114508 2.770429 14 C 2.593988 3.008670 2.704879 4.081413 1.514620 15 H 3.478823 4.048623 3.768519 5.115633 2.110997 16 H 2.770429 2.839326 2.352663 3.848492 2.135168 6 7 8 9 10 6 C 0.000000 7 H 1.072136 0.000000 8 H 1.073526 1.823558 0.000000 9 H 4.243162 3.505634 5.215017 0.000000 10 H 2.063835 3.038275 2.389567 5.313044 0.000000 11 C 3.008670 2.704879 4.081413 2.187304 3.539331 12 H 4.048623 3.768519 5.115633 2.462556 4.302010 13 H 2.839326 2.352663 3.848492 2.516793 3.769035 14 C 2.535562 2.822613 3.503180 3.539331 2.187304 15 H 3.211072 3.581286 4.082910 4.302010 2.462556 16 H 3.224688 3.562974 4.114508 3.769035 2.516793 11 12 13 14 15 11 C 0.000000 12 H 1.087553 0.000000 13 H 1.086568 1.736838 0.000000 14 C 1.539202 2.142681 2.158724 0.000000 15 H 2.142681 2.342010 2.541946 1.087553 0.000000 16 H 2.158724 2.541946 3.049203 1.086568 1.736838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270549 1.640399 -0.046250 2 6 0 -1.116188 1.329309 -1.005083 3 1 0 -1.493436 0.334991 -1.141063 4 1 0 -1.457056 2.068930 -1.704532 5 6 0 0.270549 -1.640399 -0.046250 6 6 0 1.116188 -1.329309 -1.005083 7 1 0 1.493436 -0.334991 -1.141063 8 1 0 1.457056 -2.068930 -1.704532 9 1 0 0.083621 2.655206 0.025388 10 1 0 -0.083621 -2.655206 0.025388 11 6 0 0.270549 0.720478 1.028476 12 1 0 0.032205 1.170562 1.989407 13 1 0 1.355205 0.698447 0.967946 14 6 0 -0.270549 -0.720478 1.028476 15 1 0 -0.032205 -1.170562 1.989407 16 1 0 -1.355205 -0.698447 0.967946 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2708557 2.6298991 2.1751363 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 224.0295951773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687689467 A.U. after 10 cycles Convg = 0.4699D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239853 -0.000154020 0.000085503 2 6 0.000260973 -0.000547380 0.000350003 3 1 -0.000246953 -0.000195420 -0.000127475 4 1 0.000097809 0.000193495 -0.000312102 5 6 0.000247292 0.000149782 0.000070532 6 6 -0.000225107 0.000526946 0.000402354 7 1 0.000234221 0.000202674 -0.000139601 8 1 -0.000127532 -0.000176560 -0.000311411 9 1 0.000018907 0.000078804 0.000061548 10 1 -0.000013174 -0.000082070 0.000058707 11 6 0.000004799 -0.000060290 -0.000097872 12 1 0.000136261 0.000069470 0.000090643 13 1 -0.000023919 0.000014519 -0.000066948 14 6 -0.000013925 0.000065490 -0.000093564 15 1 -0.000127207 -0.000074629 0.000099289 16 1 0.000017410 -0.000010810 -0.000069606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547380 RMS 0.000193553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000284473 RMS 0.000107046 Search for a local minimum. Step number 20 out of a maximum of 99 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 18 19 20 DE= -5.25D-05 DEPred=-4.98D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 4.6004D+00 3.1927D-01 Trust test= 1.05D+00 RLast= 1.06D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00111 0.00326 0.00972 0.01397 0.01626 Eigenvalues --- 0.01994 0.02571 0.03351 0.04016 0.04081 Eigenvalues --- 0.04700 0.05093 0.05331 0.05471 0.07045 Eigenvalues --- 0.09727 0.09855 0.10460 0.11334 0.12541 Eigenvalues --- 0.13435 0.14953 0.15996 0.16506 0.20159 Eigenvalues --- 0.20659 0.26618 0.26972 0.29027 0.33526 Eigenvalues --- 0.35294 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37392 0.37623 0.48616 Eigenvalues --- 0.51132 0.69562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.88194294D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49475 -0.33796 -0.24469 0.10778 -0.01989 Iteration 1 RMS(Cart)= 0.00489306 RMS(Int)= 0.00002865 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00002810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002810 ClnCor: largest displacement from symmetrization is 3.73D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644 R2 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559 R3 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R4 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580 R5 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883 R6 5.85465 0.00028 0.00936 0.02577 0.03513 5.88978 R7 5.85465 0.00028 0.00936 0.02577 0.03513 5.88978 R8 5.78463 -0.00009 0.00688 0.03183 0.03870 5.82333 R9 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644 R10 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559 R11 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R12 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580 R13 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883 R14 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R15 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R16 2.90867 -0.00003 0.00146 -0.00115 0.00030 2.90897 R17 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R18 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 A1 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449 A2 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848 A3 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007 A4 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026 A5 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447 A6 1.17845 0.00013 0.00135 -0.00392 -0.00260 1.17585 A7 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838 A8 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444 A9 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536 A10 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449 A11 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848 A12 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007 A13 1.17845 0.00013 0.00135 -0.00392 -0.00260 1.17585 A14 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444 A15 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026 A16 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447 A17 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838 A18 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536 A19 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A20 1.90647 -0.00008 -0.00087 0.00014 -0.00075 1.90572 A21 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A22 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 A23 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A24 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A25 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A26 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A27 1.90647 -0.00008 -0.00087 0.00014 -0.00075 1.90572 A28 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A29 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A30 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 D1 3.12335 -0.00007 0.00036 -0.00045 -0.00012 3.12323 D2 -0.00636 0.00013 0.00072 0.00161 0.00235 -0.00401 D3 2.11141 0.00009 0.00116 -0.00148 -0.00031 2.11111 D4 -0.04009 -0.00003 0.00076 0.00145 0.00222 -0.03787 D5 3.11338 0.00017 0.00112 0.00351 0.00469 3.11807 D6 -1.05202 0.00013 0.00155 0.00043 0.00203 -1.05000 D7 -2.15740 0.00005 0.00008 0.00084 0.00089 -2.15651 D8 2.12680 0.00000 0.00057 -0.00033 0.00021 2.12701 D9 -0.04387 -0.00001 0.00023 0.00026 0.00047 -0.04340 D10 0.96324 0.00010 0.00045 0.00269 0.00314 0.96637 D11 -1.03574 0.00004 0.00094 0.00151 0.00246 -1.03329 D12 3.07677 0.00003 0.00060 0.00210 0.00272 3.07949 D13 -0.83980 0.00008 0.00073 0.00146 0.00225 -0.83755 D14 2.29043 -0.00011 0.00041 -0.00050 -0.00008 2.29035 D15 2.06282 -0.00012 -0.00286 0.00227 -0.00052 2.06230 D16 -2.25295 0.00016 -0.00043 0.00031 -0.00015 -2.25310 D17 2.06282 -0.00012 -0.00286 0.00227 -0.00052 2.06230 D18 -2.25295 0.00016 -0.00043 0.00031 -0.00015 -2.25310 D19 2.11141 0.00009 0.00116 -0.00148 -0.00031 2.11111 D20 3.12335 -0.00007 0.00036 -0.00045 -0.00012 3.12323 D21 -0.00636 0.00013 0.00072 0.00161 0.00235 -0.00401 D22 -1.05202 0.00013 0.00155 0.00043 0.00203 -1.05000 D23 -0.04009 -0.00003 0.00076 0.00145 0.00222 -0.03787 D24 3.11338 0.00017 0.00112 0.00351 0.00469 3.11807 D25 -0.04387 -0.00001 0.00023 0.00026 0.00047 -0.04340 D26 -2.15740 0.00005 0.00008 0.00084 0.00089 -2.15651 D27 2.12680 0.00000 0.00057 -0.00033 0.00021 2.12701 D28 3.07677 0.00003 0.00060 0.00210 0.00272 3.07949 D29 0.96324 0.00010 0.00045 0.00269 0.00314 0.96637 D30 -1.03574 0.00004 0.00094 0.00151 0.00246 -1.03329 D31 -0.83980 0.00008 0.00073 0.00146 0.00225 -0.83755 D32 2.29043 -0.00011 0.00041 -0.00050 -0.00008 2.29035 D33 1.31517 -0.00001 -0.00010 0.00605 0.00590 1.32107 D34 -2.86180 0.00004 0.00012 0.00630 0.00639 -2.85541 D35 -0.85412 0.00000 -0.00010 0.00643 0.00630 -0.84782 D36 -2.86180 0.00004 0.00012 0.00630 0.00639 -2.85541 D37 -0.75559 0.00010 0.00034 0.00655 0.00689 -0.74870 D38 1.25209 0.00005 0.00012 0.00668 0.00680 1.25889 D39 -0.85412 0.00000 -0.00010 0.00643 0.00630 -0.84782 D40 1.25209 0.00005 0.00012 0.00668 0.00680 1.25889 D41 -3.02341 0.00000 -0.00010 0.00681 0.00671 -3.01670 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.021031 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-1.053395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963747 -1.358651 -0.036276 2 6 0 -0.190434 -1.709374 -1.041376 3 1 0 0.771040 -1.267257 -1.212562 4 1 0 -0.502333 -2.454822 -1.748244 5 6 0 0.958087 1.361875 -0.054000 6 6 0 0.093643 1.764521 -0.960565 7 1 0 -0.880888 1.329843 -1.063273 8 1 0 0.338861 2.547961 -1.652465 9 1 0 -1.926269 -1.830775 0.068538 10 1 0 1.927430 1.830114 -0.015740 11 6 0 -0.650163 -0.350139 1.049341 12 1 0 -0.751449 -0.860430 2.004396 13 1 0 -1.407461 0.429047 1.042536 14 6 0 0.746516 0.295242 1.000288 15 1 0 0.939445 0.753320 1.967620 16 1 0 1.497723 -0.480474 0.879339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315769 0.000000 3 H 2.097973 1.072010 0.000000 4 H 2.084546 1.073609 1.821743 0.000000 5 C 3.330919 3.424410 2.879164 4.423852 0.000000 6 C 3.424410 3.486427 3.116737 4.333415 1.315769 7 H 2.879164 3.116737 3.081572 3.864736 2.097973 8 H 4.423852 4.333415 3.864736 5.073916 2.084546 9 H 1.077189 2.063921 3.038790 2.391177 4.304363 10 H 4.304363 4.250324 3.516152 5.221685 1.077189 11 C 1.514594 2.535739 2.824381 3.504002 2.595154 12 H 2.111311 3.211258 3.582220 4.084906 3.478240 13 H 2.134615 3.224390 3.564938 4.113929 2.769184 14 C 2.595154 3.010773 2.709005 4.083737 1.514594 15 H 3.478240 4.049141 3.771558 5.116497 2.111311 16 H 2.769184 2.837114 2.350137 3.847398 2.134615 6 7 8 9 10 6 C 0.000000 7 H 1.072010 0.000000 8 H 1.073609 1.821743 0.000000 9 H 4.250324 3.516152 5.221685 0.000000 10 H 2.063921 3.038790 2.391177 5.316033 0.000000 11 C 3.010773 2.709005 4.083737 2.186939 3.540040 12 H 4.049141 3.771558 5.116497 2.463598 4.300741 13 H 2.837114 2.350137 3.847398 2.514882 3.768876 14 C 2.535739 2.824381 3.504002 3.540040 2.186939 15 H 3.211258 3.582220 4.084906 4.300741 2.463598 16 H 3.224390 3.564938 4.113929 3.768876 2.514882 11 12 13 14 15 11 C 0.000000 12 H 1.087560 0.000000 13 H 1.086589 1.737319 0.000000 14 C 1.539362 2.141894 2.158542 0.000000 15 H 2.141894 2.337662 2.543403 1.087560 0.000000 16 H 2.158542 2.543403 3.048599 1.086589 1.737319 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271116 1.643244 -0.045524 2 6 0 -1.119893 1.335902 -1.002794 3 1 0 -1.501958 0.343722 -1.139947 4 1 0 -1.458703 2.075654 -1.703230 5 6 0 0.271116 -1.643244 -0.045524 6 6 0 1.119893 -1.335902 -1.002794 7 1 0 1.501958 -0.343722 -1.139947 8 1 0 1.458703 -2.075654 -1.703230 9 1 0 0.087125 2.656588 0.026121 10 1 0 -0.087125 -2.656588 0.026121 11 6 0 0.271116 0.720350 1.026038 12 1 0 0.035607 1.168289 1.988677 13 1 0 1.355571 0.697076 0.962065 14 6 0 -0.271116 -0.720350 1.026038 15 1 0 -0.035607 -1.168289 1.988677 16 1 0 -1.355571 -0.697076 0.962065 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2810487 2.6164435 2.1693132 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.9064888189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687705856 A.U. after 9 cycles Convg = 0.3724D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142345 0.000008793 -0.000088282 2 6 0.000253307 -0.000504686 -0.000022677 3 1 -0.000132894 0.000071726 0.000089753 4 1 -0.000066921 0.000063474 -0.000046183 5 6 0.000133285 -0.000003632 -0.000101759 6 6 -0.000253011 0.000504518 0.000028870 7 1 0.000140639 -0.000076138 0.000072697 8 1 0.000062064 -0.000060707 -0.000055704 9 1 0.000014519 0.000044821 0.000024890 10 1 -0.000012203 -0.000046141 0.000023693 11 6 0.000075177 0.000026389 -0.000049687 12 1 -0.000005774 0.000060883 0.000051339 13 1 -0.000050745 -0.000054003 0.000035826 14 6 -0.000079628 -0.000023854 -0.000043672 15 1 0.000010470 -0.000063559 0.000047184 16 1 0.000054060 0.000052115 0.000033712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504686 RMS 0.000131312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162175 RMS 0.000051953 Search for a local minimum. Step number 21 out of a maximum of 99 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 18 19 20 21 DE= -1.64D-05 DEPred=-1.05D-05 R= 1.56D+00 SS= 1.41D+00 RLast= 6.75D-02 DXNew= 4.6004D+00 2.0242D-01 Trust test= 1.56D+00 RLast= 6.75D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00085 0.00276 0.00969 0.01384 0.01627 Eigenvalues --- 0.01983 0.02701 0.03347 0.03611 0.04082 Eigenvalues --- 0.04406 0.04950 0.05091 0.05469 0.07032 Eigenvalues --- 0.09735 0.09864 0.10537 0.11592 0.12548 Eigenvalues --- 0.14864 0.14940 0.15997 0.16496 0.20662 Eigenvalues --- 0.21484 0.26521 0.26982 0.29191 0.33526 Eigenvalues --- 0.35325 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37271 0.37386 0.37627 0.48645 Eigenvalues --- 0.51134 0.69364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.21902443D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62339 -0.50148 0.04383 -0.28376 0.11802 Iteration 1 RMS(Cart)= 0.00577271 RMS(Int)= 0.00012631 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00012570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012570 ClnCor: largest displacement from symmetrization is 2.03D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640 R2 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542 R3 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R4 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582 R5 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888 R6 5.88978 0.00016 0.02656 0.01423 0.04071 5.93049 R7 5.88978 0.00016 0.02656 0.01423 0.04071 5.93049 R8 5.82333 -0.00009 0.03293 0.01716 0.05025 5.87358 R9 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640 R10 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542 R11 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R12 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582 R13 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888 R14 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R15 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R16 2.90897 0.00002 0.00046 0.00003 0.00055 2.90952 R17 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R18 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 A1 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481 A2 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836 A3 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987 A4 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015 A5 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547 A6 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886 A7 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744 A8 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289 A9 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004 A10 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481 A11 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836 A12 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987 A13 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886 A14 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289 A15 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015 A16 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547 A17 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744 A18 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004 A19 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A20 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A21 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A22 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 A23 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A24 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A25 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A26 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A27 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A28 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A29 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A30 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 D1 3.12323 -0.00005 -0.00091 0.00034 -0.00066 3.12257 D2 -0.00401 0.00005 0.00194 0.00064 0.00260 -0.00141 D3 2.11111 0.00005 -0.00253 0.00009 -0.00251 2.10859 D4 -0.03787 -0.00006 0.00077 -0.00102 -0.00035 -0.03822 D5 3.11807 0.00005 0.00361 -0.00071 0.00292 3.12099 D6 -1.05000 0.00004 -0.00086 -0.00127 -0.00220 -1.05220 D7 -2.15651 0.00002 0.00464 0.00226 0.00686 -2.14965 D8 2.12701 0.00006 0.00476 0.00301 0.00777 2.13479 D9 -0.04340 0.00002 0.00444 0.00299 0.00736 -0.03604 D10 0.96637 0.00001 0.00625 0.00096 0.00716 0.97354 D11 -1.03329 0.00005 0.00637 0.00171 0.00808 -1.02521 D12 3.07949 0.00001 0.00605 0.00169 0.00766 3.08715 D13 -0.83755 0.00003 0.00042 0.00092 0.00117 -0.83639 D14 2.29035 -0.00007 -0.00227 0.00062 -0.00193 2.28842 D15 2.06230 0.00004 0.00414 0.00228 0.00671 2.06901 D16 -2.25310 0.00003 0.00438 -0.00042 0.00362 -2.24947 D17 2.06230 0.00004 0.00414 0.00228 0.00671 2.06901 D18 -2.25310 0.00003 0.00438 -0.00042 0.00362 -2.24947 D19 2.11111 0.00005 -0.00253 0.00009 -0.00251 2.10859 D20 3.12323 -0.00005 -0.00091 0.00034 -0.00066 3.12257 D21 -0.00401 0.00005 0.00194 0.00064 0.00260 -0.00141 D22 -1.05000 0.00004 -0.00086 -0.00127 -0.00220 -1.05220 D23 -0.03787 -0.00006 0.00077 -0.00102 -0.00035 -0.03822 D24 3.11807 0.00005 0.00361 -0.00071 0.00292 3.12099 D25 -0.04340 0.00002 0.00444 0.00299 0.00736 -0.03604 D26 -2.15651 0.00002 0.00464 0.00226 0.00686 -2.14965 D27 2.12701 0.00006 0.00476 0.00301 0.00777 2.13479 D28 3.07949 0.00001 0.00605 0.00169 0.00766 3.08715 D29 0.96637 0.00001 0.00625 0.00096 0.00716 0.97354 D30 -1.03329 0.00005 0.00637 0.00171 0.00808 -1.02521 D31 -0.83755 0.00003 0.00042 0.00092 0.00117 -0.83639 D32 2.29035 -0.00007 -0.00227 0.00062 -0.00193 2.28842 D33 1.32107 0.00001 0.00086 0.00020 0.00111 1.32218 D34 -2.85541 0.00004 0.00159 0.00069 0.00232 -2.85309 D35 -0.84782 0.00000 0.00108 0.00018 0.00126 -0.84656 D36 -2.85541 0.00004 0.00159 0.00069 0.00232 -2.85309 D37 -0.74870 0.00006 0.00231 0.00119 0.00352 -0.74518 D38 1.25889 0.00002 0.00180 0.00068 0.00246 1.26135 D39 -0.84782 0.00000 0.00108 0.00018 0.00126 -0.84656 D40 1.25889 0.00002 0.00180 0.00068 0.00246 1.26135 D41 -3.01670 -0.00001 0.00130 0.00017 0.00141 -3.01530 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.024325 0.001800 NO RMS Displacement 0.005775 0.001200 NO Predicted change in Energy=-5.713740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964044 -1.360563 -0.037487 2 6 0 -0.188074 -1.717431 -1.038340 3 1 0 0.776155 -1.280129 -1.206433 4 1 0 -0.500687 -2.461016 -1.746892 5 6 0 0.958273 1.363851 -0.055129 6 6 0 0.091603 1.772395 -0.956886 7 1 0 -0.885364 1.342351 -1.055997 8 1 0 0.337367 2.554068 -1.650629 9 1 0 -1.929416 -1.827293 0.064312 10 1 0 1.930152 1.826873 -0.020428 11 6 0 -0.650080 -0.350825 1.047244 12 1 0 -0.750951 -0.859560 2.003214 13 1 0 -1.408298 0.427426 1.039744 14 6 0 0.746235 0.296041 0.998249 15 1 0 0.938833 0.752513 1.966445 16 1 0 1.498296 -0.478702 0.876572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315747 0.000000 3 H 2.097902 1.072019 0.000000 4 H 2.085128 1.073635 1.821240 0.000000 5 C 3.334373 3.431489 2.889516 4.429473 0.000000 6 C 3.431489 3.501963 3.138279 4.347032 1.315747 7 H 2.889516 3.138279 3.108164 3.884703 2.097902 8 H 4.429473 4.347032 3.884703 5.085535 2.085128 9 H 1.077099 2.064021 3.038798 2.392348 4.305393 10 H 4.305393 4.252660 3.520196 5.222610 1.077099 11 C 1.514855 2.535886 2.824325 3.504628 2.596563 12 H 2.112078 3.209957 3.579212 4.085412 3.478761 13 H 2.134173 3.226111 3.568318 4.114875 2.770613 14 C 2.596563 3.012424 2.710319 4.085582 1.514855 15 H 3.478761 4.049602 3.771638 5.117407 2.112078 16 H 2.770613 2.836402 2.345779 3.848124 2.134173 6 7 8 9 10 6 C 0.000000 7 H 1.072019 0.000000 8 H 1.073635 1.821240 0.000000 9 H 4.252660 3.520196 5.222610 0.000000 10 H 2.064021 3.038798 2.392348 5.315673 0.000000 11 C 3.012424 2.710319 4.085582 2.186964 3.541171 12 H 4.049602 3.771638 5.117407 2.466704 4.301205 13 H 2.836402 2.345779 3.848124 2.511332 3.771958 14 C 2.535886 2.824325 3.504628 3.541171 2.186964 15 H 3.209957 3.579212 4.085412 4.301205 2.466704 16 H 3.226111 3.568318 4.114875 3.771958 2.511332 11 12 13 14 15 11 C 0.000000 12 H 1.087596 0.000000 13 H 1.086566 1.736869 0.000000 14 C 1.539654 2.141712 2.158935 0.000000 15 H 2.141712 2.335701 2.544304 1.087596 0.000000 16 H 2.158935 2.544304 3.048931 1.086566 1.736869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271027 1.645009 -0.046722 2 6 0 -1.126016 1.340904 -0.999457 3 1 0 -1.514026 0.350566 -1.133260 4 1 0 -1.462523 2.080070 -1.701660 5 6 0 0.271027 -1.645009 -0.046722 6 6 0 1.126016 -1.340904 -0.999457 7 1 0 1.514026 -0.350566 -1.133260 8 1 0 1.462523 -2.080070 -1.701660 9 1 0 0.093655 2.656186 0.021631 10 1 0 -0.093655 -2.656186 0.021631 11 6 0 0.271027 0.720540 1.023940 12 1 0 0.036713 1.167273 1.987470 13 1 0 1.355426 0.697721 0.959254 14 6 0 -0.271027 -0.720540 1.023940 15 1 0 -0.036713 -1.167273 1.987470 16 1 0 -1.355426 -0.697721 0.959254 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2883074 2.6038815 2.1654407 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.7934980967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687713230 A.U. after 9 cycles Convg = 0.5774D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058715 0.000121697 -0.000004841 2 6 0.000224891 -0.000216467 -0.000243116 3 1 -0.000082180 0.000095646 0.000141160 4 1 -0.000097317 -0.000032518 0.000111868 5 6 -0.000059223 -0.000121407 -0.000005822 6 6 -0.000246423 0.000228735 -0.000208556 7 1 0.000094979 -0.000102938 0.000127321 8 1 0.000107594 0.000026663 0.000103707 9 1 -0.000032430 0.000010992 0.000021525 10 1 0.000034301 -0.000012058 0.000017718 11 6 0.000048239 0.000111868 -0.000059097 12 1 -0.000018066 -0.000022486 -0.000008480 13 1 -0.000013759 -0.000003757 0.000038546 14 6 -0.000053927 -0.000108628 -0.000060215 15 1 0.000017236 0.000022959 -0.000008928 16 1 0.000017370 0.000001700 0.000037210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246423 RMS 0.000103331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000175945 RMS 0.000048861 Search for a local minimum. Step number 22 out of a maximum of 99 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 19 20 21 22 DE= -7.37D-06 DEPred=-5.71D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 8.31D-02 DXNew= 4.6004D+00 2.4932D-01 Trust test= 1.29D+00 RLast= 8.31D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00069 0.00251 0.00969 0.01369 0.01629 Eigenvalues --- 0.01965 0.02651 0.03312 0.03343 0.04088 Eigenvalues --- 0.04519 0.05086 0.05199 0.05469 0.07343 Eigenvalues --- 0.09753 0.09877 0.10560 0.11504 0.12557 Eigenvalues --- 0.14924 0.15262 0.15997 0.16660 0.20700 Eigenvalues --- 0.21958 0.26924 0.26973 0.29308 0.33568 Eigenvalues --- 0.35372 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37290 0.37485 0.37634 0.48656 Eigenvalues --- 0.51147 0.69271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.50181717D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46842 -0.55298 -0.05694 0.11964 0.02185 Iteration 1 RMS(Cart)= 0.00365734 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147 ClnCor: largest displacement from symmetrization is 5.25D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651 R2 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545 R3 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R4 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570 R5 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880 R6 5.93049 0.00003 0.01371 0.00778 0.02148 5.95196 R7 5.93049 0.00003 0.01371 0.00778 0.02148 5.95196 R8 5.87358 -0.00002 0.01909 0.00949 0.02860 5.90218 R9 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651 R10 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545 R11 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R12 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570 R13 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880 R14 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R15 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R16 2.90952 -0.00012 -0.00017 -0.00022 -0.00039 2.90914 R17 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R18 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 A1 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500 A2 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837 A3 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966 A4 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13961 A5 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514 A6 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351 A7 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830 A8 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288 A9 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637 A10 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500 A11 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837 A12 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966 A13 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351 A14 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288 A15 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13961 A16 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514 A17 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830 A18 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637 A19 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A20 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A21 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A22 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 A23 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A24 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A25 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A26 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A27 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A28 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A29 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A30 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 D1 3.12257 -0.00002 -0.00054 0.00006 -0.00048 3.12209 D2 -0.00141 -0.00001 0.00088 -0.00028 0.00061 -0.00080 D3 2.10859 0.00000 -0.00179 0.00002 -0.00177 2.10683 D4 -0.03822 -0.00004 -0.00072 -0.00055 -0.00127 -0.03949 D5 3.12099 -0.00003 0.00070 -0.00088 -0.00018 3.12080 D6 -1.05220 -0.00002 -0.00197 -0.00059 -0.00256 -1.05475 D7 -2.14965 0.00001 0.00370 0.00164 0.00534 -2.14431 D8 2.13479 0.00003 0.00414 0.00150 0.00565 2.14044 D9 -0.03604 0.00000 0.00392 0.00118 0.00511 -0.03093 D10 0.97354 -0.00001 0.00353 0.00106 0.00459 0.97813 D11 -1.02521 0.00001 0.00397 0.00092 0.00490 -1.02031 D12 3.08715 -0.00002 0.00375 0.00060 0.00435 3.09150 D13 -0.83639 0.00001 -0.00003 0.00085 0.00081 -0.83558 D14 2.28842 0.00000 -0.00139 0.00116 -0.00024 2.28818 D15 2.06901 0.00008 0.00491 0.00062 0.00556 2.07457 D16 -2.24947 -0.00005 0.00268 -0.00099 0.00167 -2.24781 D17 2.06901 0.00008 0.00491 0.00062 0.00556 2.07457 D18 -2.24947 -0.00005 0.00268 -0.00099 0.00167 -2.24781 D19 2.10859 0.00000 -0.00179 0.00002 -0.00177 2.10683 D20 3.12257 -0.00002 -0.00054 0.00006 -0.00048 3.12209 D21 -0.00141 -0.00001 0.00088 -0.00028 0.00061 -0.00080 D22 -1.05220 -0.00002 -0.00197 -0.00059 -0.00256 -1.05475 D23 -0.03822 -0.00004 -0.00072 -0.00055 -0.00127 -0.03949 D24 3.12099 -0.00003 0.00070 -0.00088 -0.00018 3.12080 D25 -0.03604 0.00000 0.00392 0.00118 0.00511 -0.03093 D26 -2.14965 0.00001 0.00370 0.00164 0.00534 -2.14431 D27 2.13479 0.00003 0.00414 0.00150 0.00565 2.14044 D28 3.08715 -0.00002 0.00375 0.00060 0.00435 3.09150 D29 0.97354 -0.00001 0.00353 0.00106 0.00459 0.97813 D30 -1.02521 0.00001 0.00397 0.00092 0.00490 -1.02031 D31 -0.83639 0.00001 -0.00003 0.00085 0.00081 -0.83558 D32 2.28842 0.00000 -0.00139 0.00116 -0.00024 2.28818 D33 1.32218 0.00007 -0.00027 0.00068 0.00043 1.32261 D34 -2.85309 0.00002 0.00023 -0.00020 0.00004 -2.85305 D35 -0.84656 0.00003 -0.00026 0.00026 0.00000 -0.84655 D36 -2.85309 0.00002 0.00023 -0.00020 0.00004 -2.85305 D37 -0.74518 -0.00002 0.00073 -0.00108 -0.00035 -0.74553 D38 1.26135 -0.00002 0.00024 -0.00062 -0.00038 1.26097 D39 -0.84656 0.00003 -0.00026 0.00026 0.00000 -0.84655 D40 1.26135 -0.00002 0.00024 -0.00062 -0.00038 1.26097 D41 -3.01530 -0.00001 -0.00026 -0.00016 -0.00042 -3.01571 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.012597 0.001800 NO RMS Displacement 0.003659 0.001200 NO Predicted change in Energy=-1.294351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963968 -1.360333 -0.038823 2 6 0 -0.185671 -1.721352 -1.036448 3 1 0 0.780218 -1.286796 -1.201702 4 1 0 -0.498746 -2.464708 -1.744973 5 6 0 0.958069 1.363694 -0.056463 6 6 0 0.089401 1.776202 -0.954565 7 1 0 -0.888941 1.348741 -1.050547 8 1 0 0.335627 2.557646 -1.648337 9 1 0 -1.931229 -1.823691 0.060581 10 1 0 1.931593 1.823483 -0.024504 11 6 0 -0.650149 -0.350538 1.045844 12 1 0 -0.751166 -0.859410 2.001750 13 1 0 -1.408460 0.427617 1.038569 14 6 0 0.746171 0.295829 0.996836 15 1 0 0.938909 0.752444 1.964962 16 1 0 1.498344 -0.478829 0.875378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315802 0.000000 3 H 2.097588 1.071956 0.000000 4 H 2.084951 1.073593 1.821639 0.000000 5 C 3.333896 3.433077 2.892801 4.430580 0.000000 6 C 3.433077 3.509309 3.149644 4.353846 1.315802 7 H 2.892801 3.149644 3.123298 3.895751 2.097588 8 H 4.430580 4.353846 3.895751 5.092107 2.084951 9 H 1.077114 2.064199 3.038676 2.392266 4.303622 10 H 4.303622 4.251199 3.519275 5.220646 1.077114 11 C 1.514818 2.535905 2.823826 3.504469 2.596158 12 H 2.111907 3.208330 3.576297 4.083948 3.478494 13 H 2.134271 3.227844 3.570481 4.115972 2.770522 14 C 2.596158 3.011909 2.709138 4.085083 1.514818 15 H 3.478494 4.048803 3.769806 5.116691 2.111907 16 H 2.770522 2.834581 2.341533 3.846859 2.134271 6 7 8 9 10 6 C 0.000000 7 H 1.071956 0.000000 8 H 1.073593 1.821639 0.000000 9 H 4.251199 3.519275 5.220646 0.000000 10 H 2.064199 3.038676 2.392266 5.313239 0.000000 11 C 3.011909 2.709138 4.085083 2.186798 3.540820 12 H 4.048803 3.769806 5.116691 2.467898 4.301258 13 H 2.834581 2.341533 3.846859 2.509608 3.772866 14 C 2.535905 2.823826 3.504469 3.540820 2.186798 15 H 3.208330 3.576297 4.083948 4.301258 2.467898 16 H 3.227844 3.570481 4.115972 3.772866 2.509608 11 12 13 14 15 11 C 0.000000 12 H 1.087618 0.000000 13 H 1.086560 1.736719 0.000000 14 C 1.539448 2.141600 2.159060 0.000000 15 H 2.141600 2.335761 2.544377 1.087618 0.000000 16 H 2.159060 2.544377 3.049227 1.086560 1.736719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271139 1.644749 -0.047921 2 6 0 -1.130494 1.341938 -0.997210 3 1 0 -1.521370 0.352396 -1.128024 4 1 0 -1.466578 2.081234 -1.699413 5 6 0 0.271139 -1.644749 -0.047921 6 6 0 1.130494 -1.341938 -0.997210 7 1 0 1.521370 -0.352396 -1.128024 8 1 0 1.466578 -2.081234 -1.699413 9 1 0 0.097033 2.654847 0.017860 10 1 0 -0.097033 -2.654847 0.017860 11 6 0 0.271139 0.720388 1.022670 12 1 0 0.036788 1.167301 1.986133 13 1 0 1.355550 0.697804 0.958207 14 6 0 -0.271139 -0.720388 1.022670 15 1 0 -0.036788 -1.167301 1.986133 16 1 0 -1.355550 -0.697804 0.958207 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2921976 2.5991224 2.1656059 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.7763710772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687715526 A.U. after 9 cycles Convg = 0.3369D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052889 0.000077360 -0.000021905 2 6 0.000024582 -0.000050730 -0.000135638 3 1 -0.000016693 0.000042281 0.000068583 4 1 -0.000024226 -0.000050544 0.000076871 5 6 -0.000054932 -0.000076196 -0.000020936 6 6 -0.000037233 0.000057938 -0.000129740 7 1 0.000023028 -0.000045890 0.000064294 8 1 0.000031554 0.000046369 0.000076845 9 1 -0.000015269 -0.000009378 -0.000002458 10 1 0.000014990 0.000009537 -0.000003387 11 6 0.000019458 0.000026135 -0.000008340 12 1 -0.000016408 -0.000021250 0.000000797 13 1 0.000018681 -0.000002189 0.000020356 14 6 -0.000020230 -0.000025695 -0.000007855 15 1 0.000016464 0.000021218 0.000000384 16 1 -0.000016655 0.000001035 0.000022128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135638 RMS 0.000045463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081836 RMS 0.000024118 Search for a local minimum. Step number 23 out of a maximum of 99 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 19 20 21 22 23 DE= -2.30D-06 DEPred=-1.29D-06 R= 1.77D+00 SS= 1.41D+00 RLast= 4.71D-02 DXNew= 4.6004D+00 1.4144D-01 Trust test= 1.77D+00 RLast= 4.71D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00255 0.00970 0.01317 0.01630 Eigenvalues --- 0.01933 0.02466 0.03313 0.03343 0.04092 Eigenvalues --- 0.04815 0.05081 0.05187 0.05470 0.07002 Eigenvalues --- 0.09760 0.09878 0.10577 0.11203 0.12556 Eigenvalues --- 0.13192 0.14915 0.15997 0.16719 0.19874 Eigenvalues --- 0.20728 0.26661 0.26961 0.29041 0.33503 Eigenvalues --- 0.35401 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37324 0.37392 0.37638 0.48655 Eigenvalues --- 0.51156 0.69741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.72499649D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76123 -0.81768 -0.08950 0.19707 -0.05112 Iteration 1 RMS(Cart)= 0.00205973 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 ClnCor: largest displacement from symmetrization is 1.13D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48651 -0.00001 -0.00001 0.00007 0.00005 2.48656 R2 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551 R3 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R4 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567 R5 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874 R6 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327 R7 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327 R8 5.90218 -0.00001 0.01129 0.00372 0.01500 5.91718 R9 2.48651 -0.00001 -0.00001 0.00007 0.00005 2.48656 R10 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551 R11 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R12 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567 R13 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874 R14 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R15 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R16 2.90914 -0.00005 -0.00017 -0.00014 -0.00031 2.90883 R17 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R18 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 A1 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490 A2 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856 A3 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955 A4 2.13961 -0.00006 -0.00051 0.00002 -0.00050 2.13911 A5 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485 A6 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042 A7 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909 A8 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384 A9 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448 A10 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490 A11 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856 A12 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955 A13 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042 A14 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384 A15 2.13961 -0.00006 -0.00051 0.00002 -0.00050 2.13911 A16 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485 A17 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909 A18 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448 A19 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A20 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A21 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A22 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 A23 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A24 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A25 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A26 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A27 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A28 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A29 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A30 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 D1 3.12209 0.00000 -0.00024 0.00024 -0.00001 3.12208 D2 -0.00080 -0.00003 0.00000 -0.00034 -0.00035 -0.00115 D3 2.10683 0.00000 -0.00037 -0.00018 -0.00055 2.10628 D4 -0.03949 -0.00001 -0.00116 -0.00014 -0.00130 -0.04079 D5 3.12080 -0.00004 -0.00091 -0.00072 -0.00164 3.11917 D6 -1.05475 -0.00001 -0.00128 -0.00056 -0.00184 -1.05660 D7 -2.14431 0.00000 0.00262 0.00078 0.00341 -2.14090 D8 2.14044 0.00000 0.00291 0.00061 0.00352 2.14396 D9 -0.03093 0.00001 0.00247 0.00092 0.00339 -0.02754 D10 0.97813 -0.00001 0.00175 0.00042 0.00217 0.98030 D11 -1.02031 -0.00001 0.00204 0.00024 0.00228 -1.01803 D12 3.09150 -0.00001 0.00160 0.00056 0.00215 3.09366 D13 -0.83558 0.00000 0.00068 -0.00007 0.00062 -0.83496 D14 2.28818 0.00002 0.00044 0.00049 0.00093 2.28911 D15 2.07457 0.00003 0.00256 0.00050 0.00305 2.07762 D16 -2.24781 -0.00003 0.00036 0.00018 0.00054 -2.24727 D17 2.07457 0.00003 0.00256 0.00050 0.00305 2.07762 D18 -2.24781 -0.00003 0.00036 0.00018 0.00054 -2.24727 D19 2.10683 0.00000 -0.00037 -0.00018 -0.00055 2.10628 D20 3.12209 0.00000 -0.00024 0.00024 -0.00001 3.12208 D21 -0.00080 -0.00003 0.00000 -0.00034 -0.00035 -0.00115 D22 -1.05475 -0.00001 -0.00128 -0.00056 -0.00184 -1.05660 D23 -0.03949 -0.00001 -0.00116 -0.00014 -0.00130 -0.04079 D24 3.12080 -0.00004 -0.00091 -0.00072 -0.00164 3.11917 D25 -0.03093 0.00001 0.00247 0.00092 0.00339 -0.02754 D26 -2.14431 0.00000 0.00262 0.00078 0.00341 -2.14090 D27 2.14044 0.00000 0.00291 0.00061 0.00352 2.14396 D28 3.09150 -0.00001 0.00160 0.00056 0.00215 3.09366 D29 0.97813 -0.00001 0.00175 0.00042 0.00217 0.98030 D30 -1.02031 -0.00001 0.00204 0.00024 0.00228 -1.01803 D31 -0.83558 0.00000 0.00068 -0.00007 0.00062 -0.83496 D32 2.28818 0.00002 0.00044 0.00049 0.00093 2.28911 D33 1.32261 0.00002 0.00009 -0.00057 -0.00048 1.32213 D34 -2.85305 0.00000 -0.00037 -0.00034 -0.00071 -2.85376 D35 -0.84655 0.00000 -0.00032 -0.00042 -0.00074 -0.84730 D36 -2.85305 0.00000 -0.00037 -0.00034 -0.00071 -2.85376 D37 -0.74553 -0.00001 -0.00082 -0.00011 -0.00093 -0.74646 D38 1.26097 -0.00001 -0.00077 -0.00019 -0.00097 1.26001 D39 -0.84655 0.00000 -0.00032 -0.00042 -0.00074 -0.84730 D40 1.26097 -0.00001 -0.00077 -0.00019 -0.00097 1.26001 D41 -3.01571 -0.00001 -0.00073 -0.00028 -0.00100 -3.01672 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006642 0.001800 NO RMS Displacement 0.002060 0.001200 NO Predicted change in Energy=-4.723831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963987 -1.359899 -0.039835 2 6 0 -0.184474 -1.723429 -1.035633 3 1 0 0.782312 -1.290310 -1.199286 4 1 0 -0.497605 -2.467423 -1.743419 5 6 0 0.957991 1.363315 -0.057493 6 6 0 0.088292 1.778229 -0.953528 7 1 0 -0.890787 1.352114 -1.047757 8 1 0 0.334646 2.560270 -1.646537 9 1 0 -1.932167 -1.821664 0.058345 10 1 0 1.932308 1.821583 -0.026926 11 6 0 -0.650148 -0.350400 1.045122 12 1 0 -0.751240 -0.859734 2.000817 13 1 0 -1.408335 0.427821 1.038360 14 6 0 0.746100 0.295731 0.996111 15 1 0 0.938894 0.752818 1.964045 16 1 0 1.498199 -0.479021 0.875171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315830 0.000000 3 H 2.097315 1.071937 0.000000 4 H 2.084783 1.073564 1.822049 0.000000 5 C 3.333197 3.433652 2.894180 4.431214 0.000000 6 C 3.433652 3.513225 3.155629 4.358069 1.315830 7 H 2.894180 3.155629 3.131235 3.902231 2.097315 8 H 4.431214 4.358069 3.902231 5.097031 2.084783 9 H 1.077144 2.064187 3.038481 2.391929 4.302385 10 H 4.302385 4.250337 3.518637 5.219809 1.077144 11 C 1.514832 2.536060 2.823605 3.504429 2.595898 12 H 2.111797 3.207370 3.574610 4.082683 3.478514 13 H 2.134453 3.229110 3.571830 4.117057 2.770477 14 C 2.595898 3.011803 2.708617 4.084954 1.514832 15 H 3.478514 4.048681 3.769025 5.116519 2.111797 16 H 2.770477 2.833921 2.339671 3.846296 2.134453 6 7 8 9 10 6 C 0.000000 7 H 1.071937 0.000000 8 H 1.073564 1.822049 0.000000 9 H 4.250337 3.518637 5.219809 0.000000 10 H 2.064187 3.038481 2.391929 5.311750 0.000000 11 C 3.011803 2.708617 4.084954 2.186760 3.540604 12 H 4.048681 3.769025 5.116519 2.468419 4.301469 13 H 2.833921 2.339671 3.846296 2.508986 3.773235 14 C 2.536060 2.823605 3.504429 3.540604 2.186760 15 H 3.207370 3.574610 4.082683 4.301469 2.468419 16 H 3.229110 3.571830 4.117057 3.773235 2.508986 11 12 13 14 15 11 C 0.000000 12 H 1.087655 0.000000 13 H 1.086517 1.736633 0.000000 14 C 1.539284 2.141626 2.158894 0.000000 15 H 2.141626 2.336285 2.544012 1.087655 0.000000 16 H 2.158894 2.544012 3.049087 1.086517 1.736633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271098 1.644401 -0.048765 2 6 0 -1.132942 1.342435 -0.996104 3 1 0 -1.525243 0.353257 -1.125239 4 1 0 -1.469495 2.082190 -1.697555 5 6 0 0.271098 -1.644401 -0.048765 6 6 0 1.132942 -1.342435 -0.996104 7 1 0 1.525243 -0.353257 -1.125239 8 1 0 1.469495 -2.082190 -1.697555 9 1 0 0.098641 2.654043 0.015706 10 1 0 -0.098641 -2.654043 0.015706 11 6 0 0.271098 0.720316 1.022124 12 1 0 0.036405 1.167575 1.985384 13 1 0 1.355497 0.697753 0.958177 14 6 0 -0.271098 -0.720316 1.022124 15 1 0 -0.036405 -1.167575 1.985384 16 1 0 -1.355497 -0.697753 0.958177 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938321 2.5967567 2.1657192 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.7671399609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687716133 A.U. after 8 cycles Convg = 0.8563D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015468 -0.000004116 0.000015461 2 6 -0.000036256 0.000038619 -0.000005837 3 1 0.000010587 -0.000008771 0.000000179 4 1 0.000014563 -0.000015735 0.000013909 5 6 -0.000013918 0.000003233 0.000017061 6 6 0.000035437 -0.000038152 -0.000011340 7 1 -0.000010499 0.000008722 0.000001659 8 1 -0.000013135 0.000014921 0.000016062 9 1 -0.000002142 -0.000001596 -0.000003321 10 1 0.000001820 0.000001779 -0.000003419 11 6 -0.000020602 0.000008917 -0.000012504 12 1 -0.000001195 -0.000010452 -0.000010249 13 1 -0.000005746 0.000001123 0.000003787 14 6 0.000019297 -0.000008174 -0.000014870 15 1 0.000000242 0.000010995 -0.000009735 16 1 0.000006077 -0.000001311 0.000003157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038619 RMS 0.000014606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019306 RMS 0.000006568 Search for a local minimum. Step number 24 out of a maximum of 99 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 19 20 21 22 23 24 DE= -6.08D-07 DEPred=-4.72D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.56D-02 DXMaxT set to 2.74D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00061 0.00252 0.00971 0.01261 0.01631 Eigenvalues --- 0.01897 0.02509 0.03272 0.03344 0.04014 Eigenvalues --- 0.04092 0.05079 0.05126 0.05471 0.07106 Eigenvalues --- 0.09760 0.09877 0.10595 0.11443 0.12556 Eigenvalues --- 0.12840 0.14912 0.15997 0.16538 0.19953 Eigenvalues --- 0.20748 0.26589 0.26952 0.29309 0.33538 Eigenvalues --- 0.35416 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37335 0.37368 0.37640 0.48652 Eigenvalues --- 0.51160 0.70040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.13104167D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08639 -0.06202 -0.09240 0.09750 -0.02947 Iteration 1 RMS(Cart)= 0.00016221 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000099 ClnCor: largest displacement from symmetrization is 3.32D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654 R2 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552 R3 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R4 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569 R5 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 R6 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338 R7 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338 R8 5.91718 0.00001 -0.00029 0.00024 -0.00005 5.91713 R9 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654 R10 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552 R11 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R12 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569 R13 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 R14 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R15 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R16 2.90883 0.00002 -0.00006 0.00012 0.00006 2.90888 R17 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R18 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 A1 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489 A2 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855 A3 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957 A4 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912 A5 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483 A6 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044 A7 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910 A8 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424 A9 1.75448 0.00000 0.00002 0.00004 0.00006 1.75454 A10 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489 A11 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855 A12 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957 A13 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044 A14 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424 A15 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912 A16 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483 A17 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910 A18 1.75448 0.00000 0.00002 0.00004 0.00006 1.75454 A19 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A20 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A21 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A22 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 A23 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A24 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A25 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A26 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A27 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A28 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A29 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A30 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 D1 3.12208 0.00000 0.00003 0.00002 0.00004 3.12212 D2 -0.00115 -0.00001 -0.00012 -0.00020 -0.00032 -0.00147 D3 2.10628 0.00000 0.00007 0.00009 0.00016 2.10643 D4 -0.04079 0.00000 -0.00005 0.00006 0.00000 -0.04079 D5 3.11917 -0.00001 -0.00021 -0.00016 -0.00037 3.11880 D6 -1.05660 0.00000 -0.00001 0.00013 0.00011 -1.05648 D7 -2.14090 0.00000 -0.00002 0.00000 -0.00002 -2.14092 D8 2.14396 0.00000 -0.00008 0.00010 0.00002 2.14397 D9 -0.02754 0.00000 -0.00007 -0.00011 -0.00018 -0.02772 D10 0.98030 0.00000 -0.00010 0.00004 -0.00006 0.98024 D11 -1.01803 0.00000 -0.00016 0.00014 -0.00002 -1.01806 D12 3.09366 0.00000 -0.00015 -0.00007 -0.00022 3.09344 D13 -0.83496 0.00000 0.00006 0.00006 0.00011 -0.83485 D14 2.28911 0.00002 0.00020 0.00026 0.00047 2.28957 D15 2.07762 0.00000 -0.00007 -0.00002 -0.00009 2.07753 D16 -2.24727 0.00000 -0.00016 0.00000 -0.00017 -2.24744 D17 2.07762 0.00000 -0.00007 -0.00002 -0.00009 2.07753 D18 -2.24727 0.00000 -0.00016 0.00000 -0.00017 -2.24744 D19 2.10628 0.00000 0.00007 0.00009 0.00016 2.10643 D20 3.12208 0.00000 0.00003 0.00002 0.00004 3.12212 D21 -0.00115 -0.00001 -0.00012 -0.00020 -0.00032 -0.00147 D22 -1.05660 0.00000 -0.00001 0.00013 0.00011 -1.05648 D23 -0.04079 0.00000 -0.00005 0.00006 0.00000 -0.04079 D24 3.11917 -0.00001 -0.00021 -0.00016 -0.00037 3.11880 D25 -0.02754 0.00000 -0.00007 -0.00011 -0.00018 -0.02772 D26 -2.14090 0.00000 -0.00002 0.00000 -0.00002 -2.14092 D27 2.14396 0.00000 -0.00008 0.00010 0.00002 2.14397 D28 3.09366 0.00000 -0.00015 -0.00007 -0.00022 3.09344 D29 0.98030 0.00000 -0.00010 0.00004 -0.00006 0.98024 D30 -1.01803 0.00000 -0.00016 0.00014 -0.00002 -1.01806 D31 -0.83496 0.00000 0.00006 0.00006 0.00011 -0.83485 D32 2.28911 0.00002 0.00020 0.00026 0.00047 2.28957 D33 1.32213 0.00001 0.00007 0.00022 0.00028 1.32241 D34 -2.85376 0.00000 -0.00003 0.00005 0.00002 -2.85373 D35 -0.84730 0.00000 0.00004 0.00005 0.00009 -0.84721 D36 -2.85376 0.00000 -0.00003 0.00005 0.00002 -2.85373 D37 -0.74646 -0.00001 -0.00013 -0.00011 -0.00024 -0.74669 D38 1.26001 -0.00001 -0.00006 -0.00011 -0.00017 1.25984 D39 -0.84730 0.00000 0.00004 0.00005 0.00009 -0.84721 D40 1.26001 -0.00001 -0.00006 -0.00011 -0.00017 1.25984 D41 -3.01672 0.00000 0.00001 -0.00011 -0.00010 -3.01682 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-2.586841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0771 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5148 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0719 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0736 -DE/DX = 0.0 ! ! R6 R(2,7) 3.1556 -DE/DX = 0.0 ! ! R7 R(3,6) 3.1556 -DE/DX = 0.0 ! ! R8 R(3,7) 3.1312 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3158 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0771 -DE/DX = 0.0 ! ! R11 R(5,14) 1.5148 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0719 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0736 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0865 -DE/DX = 0.0 ! ! R16 R(11,14) 1.5393 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0865 -DE/DX = 0.0 ! ! A1 A(2,1,9) 118.8832 -DE/DX = 0.0 ! ! A2 A(2,1,11) 127.114 -DE/DX = 0.0 ! ! A3 A(9,1,11) 113.9929 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.5618 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.1719 -DE/DX = 0.0 ! ! A6 A(1,2,7) 66.4873 -DE/DX = 0.0 ! ! A7 A(3,2,4) 116.2586 -DE/DX = 0.0 ! ! A8 A(4,2,7) 127.4167 -DE/DX = 0.0 ! ! A9 A(2,3,6) 100.5244 -DE/DX = 0.0 ! ! A10 A(6,5,10) 118.8832 -DE/DX = 0.0 ! ! A11 A(6,5,14) 127.114 -DE/DX = 0.0 ! ! A12 A(10,5,14) 113.9929 -DE/DX = 0.0 ! ! A13 A(3,6,5) 66.4873 -DE/DX = 0.0 ! ! A14 A(3,6,8) 127.4167 -DE/DX = 0.0 ! ! A15 A(5,6,7) 122.5618 -DE/DX = 0.0 ! ! A16 A(5,6,8) 121.1719 -DE/DX = 0.0 ! ! A17 A(7,6,8) 116.2586 -DE/DX = 0.0 ! ! A18 A(2,7,6) 100.5244 -DE/DX = 0.0 ! ! A19 A(1,11,12) 107.3375 -DE/DX = 0.0 ! ! A20 A(1,11,13) 109.1649 -DE/DX = 0.0 ! ! A21 A(1,11,14) 116.414 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.0229 -DE/DX = 0.0 ! ! A23 A(12,11,14) 107.9902 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.3974 -DE/DX = 0.0 ! ! A25 A(5,14,11) 116.414 -DE/DX = 0.0 ! ! A26 A(5,14,15) 107.3375 -DE/DX = 0.0 ! ! A27 A(5,14,16) 109.1649 -DE/DX = 0.0 ! ! A28 A(11,14,15) 107.9902 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.3974 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0229 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 178.882 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) -0.0657 -DE/DX = 0.0 ! ! D3 D(9,1,2,7) 120.6807 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -2.3373 -DE/DX = 0.0 ! ! D5 D(11,1,2,4) 178.715 -DE/DX = 0.0 ! ! D6 D(11,1,2,7) -60.5386 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -122.6646 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 122.8397 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -1.578 -DE/DX = 0.0 ! ! D10 D(9,1,11,12) 56.1668 -DE/DX = 0.0 ! ! D11 D(9,1,11,13) -58.3289 -DE/DX = 0.0 ! ! D12 D(9,1,11,14) 177.2535 -DE/DX = 0.0 ! ! D13 D(1,2,3,6) -47.8398 -DE/DX = 0.0 ! ! D14 D(4,2,3,6) 131.1563 -DE/DX = 0.0 ! ! D15 D(1,2,7,6) 119.039 -DE/DX = 0.0 ! ! D16 D(4,2,7,6) -128.7592 -DE/DX = 0.0 ! ! D17 D(2,3,6,5) 119.039 -DE/DX = 0.0 ! ! D18 D(2,3,6,8) -128.7592 -DE/DX = 0.0 ! ! D19 D(10,5,6,3) 120.6807 -DE/DX = 0.0 ! ! D20 D(10,5,6,7) 178.882 -DE/DX = 0.0 ! ! D21 D(10,5,6,8) -0.0657 -DE/DX = 0.0 ! ! D22 D(14,5,6,3) -60.5386 -DE/DX = 0.0 ! ! D23 D(14,5,6,7) -2.3373 -DE/DX = 0.0 ! ! D24 D(14,5,6,8) 178.715 -DE/DX = 0.0 ! ! D25 D(6,5,14,11) -1.578 -DE/DX = 0.0 ! ! D26 D(6,5,14,15) -122.6646 -DE/DX = 0.0 ! ! D27 D(6,5,14,16) 122.8397 -DE/DX = 0.0 ! ! D28 D(10,5,14,11) 177.2535 -DE/DX = 0.0 ! ! D29 D(10,5,14,15) 56.1668 -DE/DX = 0.0 ! ! D30 D(10,5,14,16) -58.3289 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -47.8398 -DE/DX = 0.0 ! ! D32 D(8,6,7,2) 131.1563 -DE/DX = 0.0 ! ! D33 D(1,11,14,5) 75.7522 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) -163.5083 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -48.5465 -DE/DX = 0.0 ! ! D36 D(12,11,14,5) -163.5083 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) -42.7687 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 72.193 -DE/DX = 0.0 ! ! D39 D(13,11,14,5) -48.5465 -DE/DX = 0.0 ! ! D40 D(13,11,14,15) 72.193 -DE/DX = 0.0 ! ! D41 D(13,11,14,16) -172.8452 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963987 -1.359899 -0.039835 2 6 0 -0.184474 -1.723429 -1.035633 3 1 0 0.782312 -1.290310 -1.199286 4 1 0 -0.497605 -2.467423 -1.743419 5 6 0 0.957991 1.363315 -0.057493 6 6 0 0.088292 1.778229 -0.953528 7 1 0 -0.890787 1.352114 -1.047757 8 1 0 0.334646 2.560270 -1.646537 9 1 0 -1.932167 -1.821664 0.058345 10 1 0 1.932308 1.821583 -0.026926 11 6 0 -0.650148 -0.350400 1.045122 12 1 0 -0.751240 -0.859734 2.000817 13 1 0 -1.408335 0.427821 1.038360 14 6 0 0.746100 0.295731 0.996111 15 1 0 0.938894 0.752818 1.964045 16 1 0 1.498199 -0.479021 0.875171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315830 0.000000 3 H 2.097315 1.071937 0.000000 4 H 2.084783 1.073564 1.822049 0.000000 5 C 3.333197 3.433652 2.894180 4.431214 0.000000 6 C 3.433652 3.513225 3.155629 4.358069 1.315830 7 H 2.894180 3.155629 3.131235 3.902231 2.097315 8 H 4.431214 4.358069 3.902231 5.097031 2.084783 9 H 1.077144 2.064187 3.038481 2.391929 4.302385 10 H 4.302385 4.250337 3.518637 5.219809 1.077144 11 C 1.514832 2.536060 2.823605 3.504429 2.595898 12 H 2.111797 3.207370 3.574610 4.082683 3.478514 13 H 2.134453 3.229110 3.571830 4.117057 2.770477 14 C 2.595898 3.011803 2.708617 4.084954 1.514832 15 H 3.478514 4.048681 3.769025 5.116519 2.111797 16 H 2.770477 2.833921 2.339671 3.846296 2.134453 6 7 8 9 10 6 C 0.000000 7 H 1.071937 0.000000 8 H 1.073564 1.822049 0.000000 9 H 4.250337 3.518637 5.219809 0.000000 10 H 2.064187 3.038481 2.391929 5.311750 0.000000 11 C 3.011803 2.708617 4.084954 2.186760 3.540604 12 H 4.048681 3.769025 5.116519 2.468419 4.301469 13 H 2.833921 2.339671 3.846296 2.508986 3.773235 14 C 2.536060 2.823605 3.504429 3.540604 2.186760 15 H 3.207370 3.574610 4.082683 4.301469 2.468419 16 H 3.229110 3.571830 4.117057 3.773235 2.508986 11 12 13 14 15 11 C 0.000000 12 H 1.087655 0.000000 13 H 1.086517 1.736633 0.000000 14 C 1.539284 2.141626 2.158894 0.000000 15 H 2.141626 2.336285 2.544012 1.087655 0.000000 16 H 2.158894 2.544012 3.049087 1.086517 1.736633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271098 1.644401 -0.048765 2 6 0 -1.132942 1.342435 -0.996104 3 1 0 -1.525243 0.353257 -1.125239 4 1 0 -1.469495 2.082190 -1.697555 5 6 0 0.271098 -1.644401 -0.048765 6 6 0 1.132942 -1.342435 -0.996104 7 1 0 1.525243 -0.353257 -1.125239 8 1 0 1.469495 -2.082190 -1.697555 9 1 0 0.098641 2.654043 0.015706 10 1 0 -0.098641 -2.654043 0.015706 11 6 0 0.271098 0.720316 1.022124 12 1 0 0.036405 1.167575 1.985384 13 1 0 1.355497 0.697753 0.958177 14 6 0 -0.271098 -0.720316 1.022124 15 1 0 -0.036405 -1.167575 1.985384 16 1 0 -1.355497 -0.697753 0.958177 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938321 2.5967567 2.1657192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04287 -0.97395 -0.88532 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58970 -0.54561 -0.53766 -0.49745 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19971 0.26774 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32282 0.34368 0.36163 0.36919 0.38837 Alpha virt. eigenvalues -- 0.39061 0.39235 0.40768 0.51504 0.52365 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85309 0.90946 0.91951 Alpha virt. eigenvalues -- 0.94941 0.99227 1.03979 1.05957 1.07817 Alpha virt. eigenvalues -- 1.09174 1.09404 1.11295 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33703 1.33741 1.36435 Alpha virt. eigenvalues -- 1.37468 1.38146 1.40895 1.42917 1.43969 Alpha virt. eigenvalues -- 1.44883 1.48463 1.51473 1.63182 1.65934 Alpha virt. eigenvalues -- 1.70905 1.78136 1.99483 2.04427 2.26751 Alpha virt. eigenvalues -- 2.65524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255864 0.548272 -0.049629 -0.052361 0.003951 -0.001534 2 C 0.548272 5.202869 0.396639 0.397006 -0.001534 -0.002603 3 H -0.049629 0.396639 0.455047 -0.021464 0.001307 0.001271 4 H -0.052361 0.397006 -0.021464 0.468714 0.000007 0.000034 5 C 0.003951 -0.001534 0.001307 0.000007 5.255864 0.548272 6 C -0.001534 -0.002603 0.001271 0.000034 0.548272 5.202869 7 H 0.001307 0.001271 0.000022 0.000010 -0.049629 0.396639 8 H 0.000007 0.000034 0.000010 0.000000 -0.052361 0.397006 9 H 0.403810 -0.044975 0.002265 -0.002728 -0.000068 0.000024 10 H -0.000068 0.000024 0.000027 0.000000 0.403810 -0.044975 11 C 0.268278 -0.069806 -0.002900 0.002537 -0.072123 -0.003158 12 H -0.050645 0.001055 0.000025 -0.000058 0.003273 -0.000034 13 H -0.048622 0.000874 0.000042 -0.000053 -0.002280 0.002151 14 C -0.072123 -0.003158 -0.001317 0.000014 0.268278 -0.069806 15 H 0.003273 -0.000034 0.000093 0.000000 -0.050645 0.001055 16 H -0.002280 0.002151 0.000036 -0.000044 -0.048622 0.000874 7 8 9 10 11 12 1 C 0.001307 0.000007 0.403810 -0.000068 0.268278 -0.050645 2 C 0.001271 0.000034 -0.044975 0.000024 -0.069806 0.001055 3 H 0.000022 0.000010 0.002265 0.000027 -0.002900 0.000025 4 H 0.000010 0.000000 -0.002728 0.000000 0.002537 -0.000058 5 C -0.049629 -0.052361 -0.000068 0.403810 -0.072123 0.003273 6 C 0.396639 0.397006 0.000024 -0.044975 -0.003158 -0.000034 7 H 0.455047 -0.021464 0.000027 0.002265 -0.001317 0.000093 8 H -0.021464 0.468714 0.000000 -0.002728 0.000014 0.000000 9 H 0.000027 0.000000 0.465896 0.000000 -0.042425 -0.000820 10 H 0.002265 -0.002728 0.000000 0.465896 0.002273 -0.000028 11 C -0.001317 0.000014 -0.042425 0.002273 5.429615 0.390265 12 H 0.000093 0.000000 -0.000820 -0.000028 0.390265 0.506681 13 H 0.000036 -0.000044 -0.000361 0.000023 0.382910 -0.028480 14 C -0.002900 0.002537 0.002273 -0.042425 0.257366 -0.041963 15 H 0.000025 -0.000058 -0.000028 -0.000820 -0.041963 -0.003291 16 H 0.000042 -0.000053 0.000023 -0.000361 -0.042183 -0.001064 13 14 15 16 1 C -0.048622 -0.072123 0.003273 -0.002280 2 C 0.000874 -0.003158 -0.000034 0.002151 3 H 0.000042 -0.001317 0.000093 0.000036 4 H -0.000053 0.000014 0.000000 -0.000044 5 C -0.002280 0.268278 -0.050645 -0.048622 6 C 0.002151 -0.069806 0.001055 0.000874 7 H 0.000036 -0.002900 0.000025 0.000042 8 H -0.000044 0.002537 -0.000058 -0.000053 9 H -0.000361 0.002273 -0.000028 0.000023 10 H 0.000023 -0.042425 -0.000820 -0.000361 11 C 0.382910 0.257366 -0.041963 -0.042183 12 H -0.028480 -0.041963 -0.003291 -0.001064 13 H 0.509692 -0.042183 -0.001064 0.003380 14 C -0.042183 5.429615 0.390265 0.382910 15 H -0.001064 0.390265 0.506681 -0.028480 16 H 0.003380 0.382910 -0.028480 0.509692 Mulliken atomic charges: 1 1 C -0.207499 2 C -0.428086 3 H 0.218526 4 H 0.208384 5 C -0.207499 6 C -0.428086 7 H 0.218526 8 H 0.208384 9 H 0.217088 10 H 0.217088 11 C -0.457384 12 H 0.224990 13 H 0.223980 14 C -0.457384 15 H 0.224990 16 H 0.223980 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009589 2 C -0.001176 5 C 0.009589 6 C -0.001176 11 C -0.008413 14 C -0.008413 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4550 Tot= 0.4550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9759 YY= -37.2215 ZZ= -38.4470 XY= 1.6647 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4278 YY= 1.3266 ZZ= 0.1012 XY= 1.6647 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3559 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3506 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1988 XYZ= 3.9458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.1657 YYYY= -444.0269 ZZZZ= -243.2406 XXXY= 75.6688 XXXZ= 0.0000 YYYX= 72.0984 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.0628 XXZZ= -67.5368 YYZZ= -113.3379 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.9549 N-N= 2.237671399609D+02 E-N=-9.857920113671D+02 KE= 2.312699909343D+02 Symmetry A KE= 1.167386549326D+02 Symmetry B KE= 1.145313360017D+02 1|1|UNPC-WINLOVELACE|FOpt|RHF|3-21G|C6H10|KEIR|24-Nov-2013|0||# opt hf /3-21g geom=connectivity||gauche HF opt||0,1|C,-0.9639869971,-1.359898 5297,-0.0398346594|C,-0.1844738547,-1.723429026,-1.035632512|H,0.78231 1771,-1.2903103764,-1.1992862536|H,-0.4976053382,-2.4674231634,-1.7434 188403|C,0.9579912409,1.363314628,-0.0574931709|C,0.0882920359,1.77822 88009,-0.9535277942|H,-0.8907872045,1.3521144611,-1.0477571327|H,0.334 6458049,2.5602696651,-1.6465371709|H,-1.9321666608,-1.8216638783,0.058 3453898|H,1.9323084689,1.8215830879,-0.0269255704|C,-0.650147912,-0.35 03996121,1.0451223258|H,-0.7512399335,-0.8597340242,2.0008171742|H,-1. 4083347482,0.4278205184,1.0383598721|C,0.74610008,0.2957306913,0.99611 08201|H,0.9388939239,0.7528178197,1.9640445338|H,1.4981991939,-0.47902 09482,0.8751711625||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6877161 |RMSD=8.563e-009|RMSF=1.461e-005|Dipole=0.0085201,-0.0048544,0.1787266 |Quadrupole=1.1838439,-1.257897,0.0740532,1.0400714,-0.0246008,-0.0857 898|PG=C02 [X(C6H10)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 24 18:24:13 2013.