Entering Link 1 = C:\G09W\l1.exe PID= 1784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 C.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: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\CONF6.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; --------------- Conformer6_321G --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.35699 1.04462 1.02104 H -1.81025 2.01071 1.09925 H -0.88625 0.60382 1.87486 C -1.37911 0.37932 -0.1594 H -1.84985 0.82012 -1.01322 C -0.72674 -1.01113 -0.27197 H -1.24296 -1.58859 -1.01018 H 0.29867 -0.90194 -0.55746 C -0.80724 -1.7276 1.08883 H -1.83265 -1.83679 1.37432 H -0.35397 -2.69369 1.01062 C -0.06427 -0.89649 2.15131 H 0.97803 -1.0622 2.32753 C -0.73058 0.04477 2.86309 H -0.21436 0.62224 3.6013 H -1.77288 0.21048 2.68686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(3,14) 1.146 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.3552 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,14) 161.5883 estimate D2E/DX2 ! ! A5 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A6 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A10 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A21 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A23 A(3,14,12) 87.2883 estimate D2E/DX2 ! ! A24 A(3,14,15) 113.4027 estimate D2E/DX2 ! ! A25 A(3,14,16) 69.5198 estimate D2E/DX2 ! ! A26 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A27 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A28 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,14) 81.7066 estimate D2E/DX2 ! ! D2 D(4,1,3,14) -98.2934 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D7 D(1,3,14,12) 113.9802 estimate D2E/DX2 ! ! D8 D(1,3,14,15) -124.3562 estimate D2E/DX2 ! ! D9 D(1,3,14,16) -9.5258 estimate D2E/DX2 ! ! D10 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D11 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D12 D(1,4,6,9) 30.0 estimate D2E/DX2 ! ! D13 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D14 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D15 D(5,4,6,9) -150.0 estimate D2E/DX2 ! ! D16 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D17 D(4,6,9,11) -180.0 estimate D2E/DX2 ! ! D18 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D19 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D20 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D21 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D22 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D24 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D25 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D26 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D27 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D28 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D29 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D30 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D31 D(9,12,14,3) -64.4176 estimate D2E/DX2 ! ! D32 D(9,12,14,15) -179.9999 estimate D2E/DX2 ! ! D33 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D34 D(13,12,14,3) 115.5824 estimate D2E/DX2 ! ! D35 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D36 D(13,12,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 90 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356985 1.044619 1.021044 2 1 0 -1.810255 2.010709 1.099255 3 1 0 -0.886246 0.603816 1.874858 4 6 0 -1.379111 0.379322 -0.159403 5 1 0 -1.849849 0.820125 -1.013217 6 6 0 -0.726741 -1.011126 -0.271968 7 1 0 -1.242957 -1.588590 -1.010179 8 1 0 0.298672 -0.901939 -0.557458 9 6 0 -0.807237 -1.727603 1.088834 10 1 0 -1.832651 -1.836790 1.374324 11 1 0 -0.353967 -2.693693 1.010624 12 6 0 -0.064273 -0.896487 2.151307 13 1 0 0.978025 -1.062196 2.327532 14 6 0 -0.730578 0.044774 2.863088 15 1 0 -0.214362 0.622240 3.601298 16 1 0 -1.772876 0.210484 2.686863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.327561 4.210284 3.641061 2.148263 2.483995 8 H 3.003658 3.959267 3.096368 2.148263 2.790944 9 C 2.827019 3.870547 2.461624 2.514809 3.463607 10 H 2.941697 3.857384 2.665103 2.732978 3.572092 11 H 3.870547 4.925447 3.450187 3.444314 4.322095 12 C 2.591620 3.550642 1.732909 2.948875 4.018613 13 H 3.405562 4.327346 2.540870 3.717379 4.764515 14 C 2.187510 2.853368 1.146019 3.109335 4.108488 15 H 2.853366 3.276422 1.852664 3.944429 4.899768 16 H 1.908848 2.400564 1.264981 2.878331 3.750757 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.109057 4.043534 2.968226 2.272510 3.067328 14 C 3.308098 4.234691 3.695370 2.509019 2.640315 15 H 4.234690 5.216464 4.458876 3.490808 3.691219 16 H 3.367701 4.145553 4.006797 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 4.210285 2.105120 2.425200 1.070000 0.000000 16 H 3.641061 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127848 1.496446 -0.018545 2 1 0 -0.094243 2.559649 0.097083 3 1 0 0.780431 0.940849 -0.124570 4 6 0 -1.320782 0.853542 -0.030709 5 1 0 -2.229061 1.409139 0.075316 6 6 0 -1.369148 -0.676676 -0.197127 7 1 0 -2.227860 -1.063693 0.310546 8 1 0 -1.429678 -0.920597 -1.237193 9 6 0 -0.094492 -1.298813 0.402705 10 1 0 -0.033962 -1.054891 1.442771 11 1 0 -0.128097 -2.362016 0.287077 12 6 0 1.141411 -0.741798 -0.327964 13 1 0 1.520845 -1.241497 -1.194699 14 6 0 1.748438 0.381266 0.126805 15 1 0 2.607148 0.768284 -0.380868 16 1 0 1.369004 0.880965 0.993541 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0059375 3.8753534 2.3984563 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 234.6592811908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.481633961 A.U. after 14 cycles Convg = 0.6295D-08 -V/T = 1.9981 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17546 -11.16567 -11.16392 -11.16333 -11.16111 Alpha occ. eigenvalues -- -11.11728 -1.14494 -1.04162 -0.99676 -0.85628 Alpha occ. eigenvalues -- -0.81989 -0.72044 -0.68389 -0.62401 -0.61790 Alpha occ. eigenvalues -- -0.58094 -0.55425 -0.53456 -0.51279 -0.47460 Alpha occ. eigenvalues -- -0.46126 -0.33820 -0.27729 Alpha virt. eigenvalues -- 0.14794 0.18566 0.28351 0.30872 0.31382 Alpha virt. eigenvalues -- 0.33032 0.35254 0.35842 0.37279 0.38089 Alpha virt. eigenvalues -- 0.39215 0.43662 0.45477 0.50152 0.54359 Alpha virt. eigenvalues -- 0.60017 0.62027 0.86053 0.92315 0.94034 Alpha virt. eigenvalues -- 0.97752 1.00802 1.02023 1.02398 1.03965 Alpha virt. eigenvalues -- 1.07990 1.10651 1.14046 1.17310 1.19433 Alpha virt. eigenvalues -- 1.22731 1.26050 1.30184 1.33130 1.33962 Alpha virt. eigenvalues -- 1.36421 1.37391 1.39660 1.41976 1.43683 Alpha virt. eigenvalues -- 1.46310 1.48550 1.64125 1.71555 1.73994 Alpha virt. eigenvalues -- 1.83620 2.02120 2.16675 2.23264 2.36859 Alpha virt. eigenvalues -- 2.64221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.608338 0.381835 0.489696 0.552520 -0.045054 -0.081332 2 H 0.381835 0.488283 -0.038162 -0.039405 -0.003630 0.002861 3 H 0.489696 -0.038162 0.899950 -0.084800 0.003649 -0.002531 4 C 0.552520 -0.039405 -0.084800 5.277751 0.405206 0.269261 5 H -0.045054 -0.003630 0.003649 0.405206 0.459007 -0.034077 6 C -0.081332 0.002861 -0.002531 0.269261 -0.034077 5.463410 7 H 0.002324 -0.000030 -0.000104 -0.045983 -0.002452 0.389633 8 H 0.000107 -0.000060 -0.000240 -0.046267 0.000645 0.385079 9 C 0.009191 -0.000166 0.006045 -0.086391 0.002177 0.245228 10 H 0.000242 -0.000006 -0.000548 -0.000046 -0.000061 -0.047133 11 H -0.000399 0.000003 -0.000127 0.004207 -0.000041 -0.043114 12 C -0.134678 0.003048 -0.150647 0.015688 -0.000600 -0.097681 13 H 0.000685 -0.000016 0.000414 0.000098 0.000000 0.000953 14 C -0.274529 0.011310 -0.417240 0.010419 -0.000529 0.003211 15 H 0.007273 -0.000288 -0.007254 0.000009 0.000001 -0.000063 16 H -0.072802 0.004441 -0.125761 0.004927 -0.000236 0.000945 7 8 9 10 11 12 1 C 0.002324 0.000107 0.009191 0.000242 -0.000399 -0.134678 2 H -0.000030 -0.000060 -0.000166 -0.000006 0.000003 0.003048 3 H -0.000104 -0.000240 0.006045 -0.000548 -0.000127 -0.150647 4 C -0.045983 -0.046267 -0.086391 -0.000046 0.004207 0.015688 5 H -0.002452 0.000645 0.002177 -0.000061 -0.000041 -0.000600 6 C 0.389633 0.385079 0.245228 -0.047133 -0.043114 -0.097681 7 H 0.502579 -0.024184 -0.039575 -0.001357 -0.002318 0.004421 8 H -0.024184 0.496101 -0.043389 0.003119 -0.000599 -0.002522 9 C -0.039575 -0.043389 5.436162 0.394555 0.391830 0.272868 10 H -0.001357 0.003119 0.394555 0.483596 -0.020153 -0.048069 11 H -0.002318 -0.000599 0.391830 -0.020153 0.483861 -0.040032 12 C 0.004421 -0.002522 0.272868 -0.048069 -0.040032 5.520337 13 H -0.000020 0.000385 -0.026164 0.001488 -0.002119 0.409937 14 C -0.000051 0.000561 -0.111375 0.000726 0.003314 0.575103 15 H 0.000000 0.000007 0.002519 0.000049 -0.000045 -0.044185 16 H -0.000005 -0.000008 -0.000486 0.001480 0.000044 -0.041823 13 14 15 16 1 C 0.000685 -0.274529 0.007273 -0.072802 2 H -0.000016 0.011310 -0.000288 0.004441 3 H 0.000414 -0.417240 -0.007254 -0.125761 4 C 0.000098 0.010419 0.000009 0.004927 5 H 0.000000 -0.000529 0.000001 -0.000236 6 C 0.000953 0.003211 -0.000063 0.000945 7 H -0.000020 -0.000051 0.000000 -0.000005 8 H 0.000385 0.000561 0.000007 -0.000008 9 C -0.026164 -0.111375 0.002519 -0.000486 10 H 0.001488 0.000726 0.000049 0.001480 11 H -0.002119 0.003314 -0.000045 0.000044 12 C 0.409937 0.575103 -0.044185 -0.041823 13 H 0.428450 -0.040702 -0.001521 0.001536 14 C -0.040702 6.043523 0.389275 0.481804 15 H -0.001521 0.389275 0.412988 -0.014876 16 H 0.001536 0.481804 -0.014876 0.479084 Mulliken atomic charges: 1 1 C -0.443417 2 H 0.189982 3 H 0.427661 4 C -0.237193 5 H 0.215995 6 C -0.454649 7 H 0.217122 8 H 0.231266 9 C -0.453029 10 H 0.232119 11 H 0.225688 12 C -0.241166 13 H 0.226596 14 C -0.674821 15 H 0.256111 16 H 0.281735 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174226 4 C -0.021198 6 C -0.006261 9 C 0.004778 12 C -0.014570 14 C -0.136975 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.7597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2070 Y= -0.1095 Z= 0.0185 Tot= 0.2349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9131 YY= -38.6286 ZZ= -40.1765 XY= 2.4845 XZ= -1.4783 YZ= 1.5520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9930 YY= 0.2774 ZZ= -1.2704 XY= 2.4845 XZ= -1.4783 YZ= 1.5520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4530 YYY= -0.7099 ZZZ= 0.0661 XYY= 0.0596 XXY= 5.6757 XXZ= -3.3820 XZZ= 1.6800 YZZ= -3.1852 YYZ= 0.4116 XYZ= 1.2368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.9438 YYYY= -303.5211 ZZZZ= -75.6591 XXXY= 10.0966 XXXZ= -13.7054 YYYX= 3.3042 YYYZ= 5.2890 ZZZX= -1.2902 ZZZY= 3.4162 XXYY= -115.9189 XXZZ= -79.4524 YYZZ= -68.2127 XXYZ= 1.4209 YYXZ= -2.8075 ZZXY= 2.2733 N-N= 2.346592811908D+02 E-N=-1.007837875740D+03 KE= 2.319287965214D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022860438 0.048361720 -0.129453923 2 1 -0.005039785 0.006822372 -0.000029485 3 1 -0.010265579 0.109072201 -0.144674043 4 6 0.008230335 0.014032027 0.046311777 5 1 -0.002141101 -0.002697871 -0.005547663 6 6 -0.013640990 0.016014078 0.007472328 7 1 -0.002974027 -0.005524141 -0.008722691 8 1 0.009689266 -0.001328338 -0.005770644 9 6 0.021400114 0.017254213 0.006430922 10 1 -0.008300448 -0.002968346 0.001825397 11 1 0.002804245 -0.010112190 0.000876576 12 6 -0.016571173 -0.030023602 0.054124487 13 1 0.001669138 0.000409862 -0.003337715 14 6 0.049553451 -0.135517152 0.121484659 15 1 -0.002452509 0.005820377 0.000346555 16 1 -0.009100500 -0.029615210 0.058663464 ------------------------------------------------------------------- Cartesian Forces: Max 0.144674043 RMS 0.045859393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.265575208 RMS 0.035079197 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00493 0.00520 0.00922 0.01095 0.01719 Eigenvalues --- 0.02066 0.02323 0.04000 0.04444 0.05311 Eigenvalues --- 0.05568 0.06224 0.06389 0.08635 0.08698 Eigenvalues --- 0.08742 0.10491 0.10979 0.12543 0.14120 Eigenvalues --- 0.16000 0.16000 0.16000 0.16374 0.19072 Eigenvalues --- 0.22671 0.27167 0.27515 0.28060 0.28861 Eigenvalues --- 0.36183 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.50650 0.53381 RFO step: Lambda=-2.08242771D-01 EMin= 4.92981505D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.05345845 RMS(Int)= 0.00637220 Iteration 2 RMS(Cart)= 0.00850138 RMS(Int)= 0.00035718 Iteration 3 RMS(Cart)= 0.00001497 RMS(Int)= 0.00035607 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00829 0.00000 0.00681 0.00681 2.02881 R2 2.02201 0.08425 0.00000 0.07250 0.07247 2.09447 R3 2.56096 -0.04923 0.00000 -0.02953 -0.02908 2.53188 R4 2.16566 0.26558 0.00000 0.25791 0.25792 2.42358 R5 2.02201 0.00426 0.00000 0.00349 0.00349 2.02550 R6 2.91018 0.01548 0.00000 0.01379 0.01425 2.92442 R7 2.02201 0.01043 0.00000 0.00856 0.00856 2.03057 R8 2.02201 0.01069 0.00000 0.00877 0.00877 2.03078 R9 2.91018 0.03552 0.00000 0.02989 0.02983 2.94000 R10 2.02201 0.00874 0.00000 0.00718 0.00718 2.02918 R11 2.02201 0.01025 0.00000 0.00841 0.00841 2.03042 R12 2.91018 -0.00861 0.00000 -0.01026 -0.01058 2.89960 R13 2.02201 0.00101 0.00000 0.00083 0.00083 2.02284 R14 2.56096 -0.02246 0.00000 -0.01501 -0.01553 2.54543 R15 2.02201 0.00220 0.00000 0.00180 0.00180 2.02381 R16 2.02201 -0.00538 0.00000 -0.00442 -0.00442 2.01759 A1 2.09440 0.02878 0.00000 0.03224 0.03197 2.12637 A2 2.09440 0.02667 0.00000 0.02951 0.02925 2.12365 A3 2.09440 -0.05544 0.00000 -0.06175 -0.06148 2.03292 A4 2.82025 0.02147 0.00000 0.03114 0.03148 2.85173 A5 2.09440 0.00149 0.00000 0.00113 0.00073 2.09513 A6 2.09440 0.00650 0.00000 0.01002 0.01081 2.10520 A7 2.09440 -0.00800 0.00000 -0.01114 -0.01154 2.08285 A8 1.91063 -0.01678 0.00000 -0.01566 -0.01582 1.89481 A9 1.91063 -0.01382 0.00000 -0.01271 -0.01292 1.89771 A10 1.91063 0.05261 0.00000 0.05332 0.05380 1.96443 A11 1.91063 0.00504 0.00000 -0.00019 -0.00041 1.91022 A12 1.91063 -0.01136 0.00000 -0.01063 -0.01084 1.89979 A13 1.91063 -0.01570 0.00000 -0.01412 -0.01419 1.89644 A14 1.91063 0.00130 0.00000 0.00179 0.00169 1.91233 A15 1.91063 -0.00608 0.00000 -0.00568 -0.00548 1.90515 A16 1.91063 0.01108 0.00000 0.01160 0.01139 1.92203 A17 1.91063 0.00017 0.00000 -0.00158 -0.00161 1.90902 A18 1.91063 -0.00189 0.00000 -0.00093 -0.00097 1.90966 A19 1.91063 -0.00458 0.00000 -0.00519 -0.00507 1.90556 A20 2.09440 -0.00153 0.00000 0.00030 0.00086 2.09526 A21 2.09440 -0.00110 0.00000 -0.00599 -0.00731 2.08708 A22 2.09440 0.00263 0.00000 0.00569 0.00624 2.10063 A23 1.52347 -0.00277 0.00000 0.00821 0.00715 1.53062 A24 1.97925 -0.00073 0.00000 -0.00683 -0.00649 1.97276 A25 1.21335 0.03909 0.00000 0.06238 0.06240 1.27575 A26 2.09440 -0.00342 0.00000 -0.00389 -0.00396 2.09044 A27 2.09440 0.01604 0.00000 0.02012 0.01878 2.11318 A28 2.09440 -0.01262 0.00000 -0.01623 -0.01690 2.07750 D1 1.42605 0.00714 0.00000 0.01066 0.01026 1.43631 D2 -1.71554 0.02182 0.00000 0.03457 0.03397 -1.68158 D3 0.00000 0.00401 0.00000 0.00661 0.00649 0.00649 D4 -3.14159 0.00566 0.00000 0.00818 0.00790 -3.13369 D5 -3.14159 -0.01067 0.00000 -0.01729 -0.01718 3.12442 D6 0.00000 -0.00902 0.00000 -0.01572 -0.01577 -0.01577 D7 1.98933 0.00600 0.00000 0.00091 0.00095 1.99028 D8 -2.17043 0.00072 0.00000 -0.00092 -0.00141 -2.17183 D9 -0.16626 -0.00125 0.00000 0.00148 0.00081 -0.16545 D10 2.61799 0.00392 0.00000 0.00576 0.00586 2.62385 D11 -1.57080 -0.00864 0.00000 -0.01185 -0.01168 -1.58247 D12 0.52360 -0.00411 0.00000 -0.00428 -0.00403 0.51957 D13 -0.52360 0.00557 0.00000 0.00733 0.00725 -0.51634 D14 1.57080 -0.00699 0.00000 -0.01028 -0.01028 1.56052 D15 -2.61799 -0.00246 0.00000 -0.00271 -0.00263 -2.62063 D16 1.04720 0.00174 0.00000 0.00269 0.00272 1.04992 D17 -3.14159 -0.00098 0.00000 -0.00163 -0.00157 3.14002 D18 -1.04720 -0.00353 0.00000 -0.00436 -0.00420 -1.05140 D19 -1.04720 -0.00297 0.00000 -0.00427 -0.00430 -1.05150 D20 1.04720 -0.00569 0.00000 -0.00859 -0.00859 1.03860 D21 3.14159 -0.00824 0.00000 -0.01133 -0.01123 3.13037 D22 3.14159 0.00743 0.00000 0.01112 0.01109 -3.13050 D23 -1.04720 0.00471 0.00000 0.00681 0.00680 -1.04039 D24 1.04720 0.00216 0.00000 0.00407 0.00417 1.05137 D25 -1.57080 0.01335 0.00000 0.02128 0.02109 -1.54970 D26 1.57080 0.00226 0.00000 -0.00074 -0.00102 1.56978 D27 2.61799 0.00613 0.00000 0.01256 0.01257 2.63056 D28 -0.52360 -0.00496 0.00000 -0.00946 -0.00954 -0.53314 D29 0.52360 0.00989 0.00000 0.01825 0.01821 0.54181 D30 -2.61799 -0.00120 0.00000 -0.00377 -0.00390 -2.62189 D31 -1.12430 0.00476 0.00000 0.00821 0.00813 -1.11617 D32 -3.14159 0.00809 0.00000 0.01204 0.01224 -3.12935 D33 0.00000 0.04458 0.00000 0.08193 0.08205 0.08205 D34 2.01729 -0.00633 0.00000 -0.01381 -0.01405 2.00325 D35 0.00000 -0.00300 0.00000 -0.00998 -0.00993 -0.00993 D36 3.14159 0.03349 0.00000 0.05991 0.05988 -3.08172 Item Value Threshold Converged? Maximum Force 0.265575 0.000450 NO RMS Force 0.035079 0.000300 NO Maximum Displacement 0.223768 0.001800 NO RMS Displacement 0.061190 0.001200 NO Predicted change in Energy=-8.643424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381029 1.121369 0.938166 2 1 0 -1.830725 2.094382 0.998473 3 1 0 -0.909255 0.639873 1.817953 4 6 0 -1.385899 0.413328 -0.199265 5 1 0 -1.841366 0.817824 -1.081191 6 6 0 -0.739461 -0.991585 -0.255940 7 1 0 -1.259273 -1.577940 -0.991195 8 1 0 0.290206 -0.886270 -0.544990 9 6 0 -0.799432 -1.731628 1.111247 10 1 0 -1.823768 -1.854703 1.408953 11 1 0 -0.339108 -2.697187 1.010022 12 6 0 -0.050650 -0.925818 2.181006 13 1 0 0.997718 -1.080266 2.332369 14 6 0 -0.715393 -0.007244 2.908123 15 1 0 -0.193354 0.564860 3.647794 16 1 0 -1.770604 0.118673 2.805276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073601 0.000000 3 H 1.108347 1.906896 0.000000 4 C 1.339812 2.111490 2.085110 0.000000 5 H 2.093287 2.440228 3.050497 1.071849 0.000000 6 C 2.510393 3.505368 2.644148 1.547538 2.273586 7 H 3.320170 4.215601 3.596182 2.146703 2.467107 8 H 3.003896 3.970506 3.057993 2.148909 2.781196 9 C 2.916813 3.964169 2.476996 2.581128 3.520244 10 H 3.045433 3.970368 2.688220 2.814615 3.652879 11 H 3.958804 5.018385 3.480487 3.497635 4.357207 12 C 2.739623 3.699820 1.822196 3.040048 4.109608 13 H 3.528376 4.456205 2.619170 3.784393 4.828617 14 C 2.365918 3.050830 1.282502 3.206605 4.226485 15 H 3.010375 3.469774 1.966331 4.030508 5.014303 16 H 2.154824 2.677981 1.410099 3.043368 3.949486 6 7 8 9 10 6 C 0.000000 7 H 1.074531 0.000000 8 H 1.074642 1.754535 0.000000 9 C 1.555783 2.157623 2.155241 0.000000 10 H 2.166233 2.481121 3.037210 1.073797 0.000000 11 H 2.161486 2.470686 2.468505 1.074453 1.753037 12 C 2.533277 3.456717 2.747508 1.534401 2.145423 13 H 3.118494 4.048181 2.969412 2.268295 3.068100 14 C 3.313729 4.238817 3.702419 2.491851 2.624711 15 H 4.237912 5.219962 4.463076 3.474947 3.677628 16 H 3.415695 4.189647 4.059696 2.690078 2.418007 11 12 13 14 15 11 H 0.000000 12 C 2.142932 0.000000 13 H 2.479947 1.070440 0.000000 14 C 3.313633 1.346982 2.101813 0.000000 15 H 4.197623 2.096176 2.419801 1.070954 0.000000 16 H 3.633343 2.106874 3.053638 1.067662 1.842997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502299 1.502739 -0.023432 2 1 0 -0.686496 2.554127 0.091779 3 1 0 0.524124 1.096532 -0.122862 4 6 0 -1.501044 0.609657 -0.026271 5 1 0 -2.515360 0.938614 0.082403 6 6 0 -1.206728 -0.901459 -0.183691 7 1 0 -1.969482 -1.454227 0.333291 8 1 0 -1.230465 -1.150618 -1.228781 9 6 0 0.181966 -1.302067 0.392073 10 1 0 0.217659 -1.069316 1.439734 11 1 0 0.328782 -2.357733 0.256191 12 6 0 1.295891 -0.540083 -0.337953 13 1 0 1.732095 -0.949026 -1.225834 14 6 0 1.701360 0.655668 0.131234 15 1 0 2.470758 1.195335 -0.382312 16 1 0 1.313509 1.049591 1.044634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9107673 3.6877033 2.3062210 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.5772129833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.558876177 A.U. after 15 cycles Convg = 0.3668D-08 -V/T = 1.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004371810 0.011691998 -0.057442906 2 1 -0.001517039 0.002660979 -0.000642450 3 1 -0.023047739 0.090932599 -0.104808735 4 6 0.004274147 0.006964776 0.031466881 5 1 0.000069382 -0.004023490 -0.005818438 6 6 -0.011082686 0.013741594 0.006224722 7 1 -0.000508597 -0.004659717 -0.005988285 8 1 0.006459662 -0.002136167 -0.005522076 9 6 0.016983351 0.016515076 0.001883542 10 1 -0.005622649 -0.002121172 0.000823879 11 1 0.000825790 -0.007059833 -0.000997574 12 6 -0.022333374 -0.016514323 0.038684472 13 1 0.001831933 0.001124233 -0.004011659 14 6 0.043928770 -0.096848087 0.075505558 15 1 -0.002440017 0.005591911 0.000355526 16 1 -0.003449124 -0.015860378 0.030287542 ------------------------------------------------------------------- Cartesian Forces: Max 0.104808735 RMS 0.030961121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.165572908 RMS 0.020799023 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.72D-02 DEPred=-8.64D-02 R= 8.94D-01 SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6952D-01 Trust test= 8.94D-01 RLast= 3.23D-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)= 0.08169152 RMS(Int)= 0.03437873 Iteration 2 RMS(Cart)= 0.03218839 RMS(Int)= 0.01063998 Iteration 3 RMS(Cart)= 0.01401560 RMS(Int)= 0.00194572 Iteration 4 RMS(Cart)= 0.00003792 RMS(Int)= 0.00194539 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00194539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02881 0.00301 0.01361 0.00000 0.01361 2.04242 R2 2.09447 0.02570 0.14493 0.00000 0.14454 2.23901 R3 2.53188 -0.02657 -0.05816 0.00000 -0.05594 2.47593 R4 2.42358 0.16557 0.51583 0.00000 0.51556 2.93913 R5 2.02550 0.00324 0.00699 0.00000 0.00699 2.03249 R6 2.92442 0.00481 0.02849 0.00000 0.03070 2.95512 R7 2.03057 0.00689 0.01713 0.00000 0.01713 2.04769 R8 2.03078 0.00747 0.01754 0.00000 0.01754 2.04832 R9 2.94000 0.01744 0.05965 0.00000 0.05965 2.99965 R10 2.02918 0.00584 0.01435 0.00000 0.01435 2.04354 R11 2.03042 0.00679 0.01683 0.00000 0.01683 2.04725 R12 2.89960 -0.00695 -0.02116 0.00000 -0.02259 2.87701 R13 2.02284 0.00106 0.00166 0.00000 0.00166 2.02450 R14 2.54543 -0.02215 -0.03106 0.00000 -0.03353 2.51190 R15 2.02381 0.00204 0.00361 0.00000 0.00361 2.02742 R16 2.01759 -0.00138 -0.00884 0.00000 -0.00884 2.00875 A1 2.12637 0.01665 0.06395 0.00000 0.06230 2.18866 A2 2.12365 0.01477 0.05850 0.00000 0.05708 2.18073 A3 2.03292 -0.03158 -0.12295 0.00000 -0.12141 1.91151 A4 2.85173 0.01160 0.06297 0.00000 0.06423 2.91596 A5 2.09513 0.00339 0.00146 0.00000 -0.00048 2.09465 A6 2.10520 0.00596 0.02162 0.00000 0.02550 2.13070 A7 2.08285 -0.00935 -0.02308 0.00000 -0.02502 2.05783 A8 1.89481 -0.00773 -0.03164 0.00000 -0.03246 1.86235 A9 1.89771 -0.00695 -0.02585 0.00000 -0.02716 1.87055 A10 1.96443 0.02717 0.10760 0.00000 0.11022 2.07465 A11 1.91022 0.00115 -0.00083 0.00000 -0.00223 1.90799 A12 1.89979 -0.00688 -0.02168 0.00000 -0.02291 1.87688 A13 1.89644 -0.00709 -0.02839 0.00000 -0.02878 1.86766 A14 1.91233 0.00008 0.00339 0.00000 0.00294 1.91527 A15 1.90515 -0.00484 -0.01097 0.00000 -0.01016 1.89499 A16 1.92203 0.00803 0.02279 0.00000 0.02199 1.94401 A17 1.90902 0.00006 -0.00323 0.00000 -0.00337 1.90565 A18 1.90966 -0.00182 -0.00194 0.00000 -0.00237 1.90729 A19 1.90556 -0.00155 -0.01014 0.00000 -0.00940 1.89616 A20 2.09526 -0.00310 0.00172 0.00000 0.00471 2.09996 A21 2.08708 0.00139 -0.01463 0.00000 -0.02188 2.06520 A22 2.10063 0.00155 0.01248 0.00000 0.01540 2.11604 A23 1.53062 -0.00195 0.01430 0.00000 0.00807 1.53869 A24 1.97276 -0.00028 -0.01298 0.00000 -0.01084 1.96193 A25 1.27575 0.01831 0.12480 0.00000 0.12472 1.40046 A26 2.09044 0.00113 -0.00792 0.00000 -0.00833 2.08211 A27 2.11318 0.00545 0.03757 0.00000 0.03019 2.14337 A28 2.07750 -0.00763 -0.03379 0.00000 -0.03765 2.03985 D1 1.43631 0.00493 0.02052 0.00000 0.01827 1.45458 D2 -1.68158 0.01193 0.06793 0.00000 0.06439 -1.61718 D3 0.00649 0.00257 0.01298 0.00000 0.01228 0.01878 D4 -3.13369 0.00279 0.01580 0.00000 0.01413 -3.11957 D5 3.12442 -0.00439 -0.03435 0.00000 -0.03349 3.09093 D6 -0.01577 -0.00417 -0.03154 0.00000 -0.03165 -0.04741 D7 1.99028 0.00065 0.00190 0.00000 0.00211 1.99239 D8 -2.17183 0.00092 -0.00282 0.00000 -0.00561 -2.17744 D9 -0.16545 -0.00139 0.00162 0.00000 -0.00199 -0.16744 D10 2.62385 0.00269 0.01171 0.00000 0.01228 2.63614 D11 -1.58247 -0.00434 -0.02335 0.00000 -0.02221 -1.60468 D12 0.51957 -0.00067 -0.00806 0.00000 -0.00659 0.51298 D13 -0.51634 0.00290 0.01451 0.00000 0.01407 -0.50227 D14 1.56052 -0.00413 -0.02056 0.00000 -0.02042 1.54010 D15 -2.62063 -0.00046 -0.00527 0.00000 -0.00480 -2.62543 D16 1.04992 0.00149 0.00544 0.00000 0.00574 1.05566 D17 3.14002 -0.00133 -0.00314 0.00000 -0.00274 3.13728 D18 -1.05140 -0.00134 -0.00841 0.00000 -0.00732 -1.05872 D19 -1.05150 -0.00147 -0.00861 0.00000 -0.00868 -1.06018 D20 1.03860 -0.00429 -0.01719 0.00000 -0.01716 1.02144 D21 3.13037 -0.00430 -0.02245 0.00000 -0.02174 3.10863 D22 -3.13050 0.00522 0.02219 0.00000 0.02209 -3.10841 D23 -1.04039 0.00240 0.01361 0.00000 0.01360 -1.02679 D24 1.05137 0.00239 0.00834 0.00000 0.00902 1.06039 D25 -1.54970 0.00861 0.04218 0.00000 0.04139 -1.50831 D26 1.56978 0.00039 -0.00203 0.00000 -0.00328 1.56650 D27 2.63056 0.00465 0.02513 0.00000 0.02528 2.65584 D28 -0.53314 -0.00357 -0.01908 0.00000 -0.01940 -0.55254 D29 0.54181 0.00661 0.03642 0.00000 0.03637 0.57818 D30 -2.62189 -0.00161 -0.00780 0.00000 -0.00831 -2.63020 D31 -1.11617 0.00584 0.01626 0.00000 0.01627 -1.09989 D32 -3.12935 0.00710 0.02449 0.00000 0.02593 -3.10342 D33 0.08205 0.02501 0.16411 0.00000 0.16449 0.24654 D34 2.00325 -0.00247 -0.02810 0.00000 -0.02898 1.97427 D35 -0.00993 -0.00121 -0.01987 0.00000 -0.01932 -0.02926 D36 -3.08172 0.01670 0.11975 0.00000 0.11924 -2.96248 Item Value Threshold Converged? Maximum Force 0.165573 0.000450 NO RMS Force 0.020799 0.000300 NO Maximum Displacement 0.416826 0.001800 NO RMS Displacement 0.122405 0.001200 NO Predicted change in Energy=-3.370957D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425506 1.273724 0.769973 2 1 0 -1.866334 2.260369 0.788331 3 1 0 -0.962484 0.711338 1.704407 4 6 0 -1.399277 0.482749 -0.274208 5 1 0 -1.823514 0.809064 -1.207129 6 6 0 -0.767568 -0.946645 -0.217693 7 1 0 -1.295227 -1.549440 -0.947343 8 1 0 0.270160 -0.849959 -0.515465 9 6 0 -0.784018 -1.737942 1.158262 10 1 0 -1.805179 -1.888958 1.480495 11 1 0 -0.311943 -2.701385 1.007963 12 6 0 -0.021470 -0.985870 2.240277 13 1 0 1.037004 -1.114283 2.344531 14 6 0 -0.687756 -0.115817 2.992571 15 1 0 -0.158738 0.448558 3.735979 16 1 0 -1.749543 -0.077836 3.025851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080803 0.000000 3 H 1.184834 2.013861 0.000000 4 C 1.310207 2.122985 2.039107 0.000000 5 H 2.069602 2.467789 3.037756 1.075546 0.000000 6 C 2.517619 3.536144 2.545854 1.563783 2.275197 7 H 3.307023 4.225325 3.500516 2.143299 2.430868 8 H 3.006271 3.992322 2.980754 2.149730 2.759389 9 C 3.103612 4.158696 2.515770 2.713298 3.628067 10 H 3.263671 4.207106 2.742592 2.978041 3.808278 11 H 4.134990 5.204169 3.543292 3.600690 4.417548 12 C 3.039551 4.006213 2.013251 3.221464 4.284129 13 H 3.774356 4.715868 2.782194 3.917113 4.949355 14 C 2.723056 3.448765 1.555322 3.396526 4.447789 15 H 3.329082 3.858390 2.200533 4.197821 5.228361 16 H 2.649660 3.238416 1.728720 3.365610 4.325527 6 7 8 9 10 6 C 0.000000 7 H 1.083593 0.000000 8 H 1.083926 1.768115 0.000000 9 C 1.587348 2.174958 2.168218 0.000000 10 H 2.201916 2.503941 3.061112 1.081392 0.000000 11 H 2.188364 2.473266 2.467276 1.083359 1.764392 12 C 2.569011 3.478648 2.774461 1.522448 2.138798 13 H 3.138404 4.057721 2.972793 2.261041 3.069965 14 C 3.316993 4.236416 3.709836 2.450560 2.584383 15 H 4.236601 5.217001 4.465968 3.437496 3.641696 16 H 3.498526 4.261254 4.149252 2.678820 2.381466 11 12 13 14 15 11 H 0.000000 12 C 2.132127 0.000000 13 H 2.474867 1.071319 0.000000 14 C 3.281016 1.329239 2.095635 0.000000 15 H 4.169853 2.076908 2.410061 1.072862 0.000000 16 H 3.608541 2.104255 3.050125 1.062987 1.819899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076174 1.389238 -0.031213 2 1 0 -1.555962 2.351218 0.080747 3 1 0 0.092506 1.209860 -0.107643 4 6 0 -1.696276 0.235148 -0.017351 5 1 0 -2.765304 0.200112 0.095575 6 6 0 -0.930242 -1.121006 -0.156848 7 1 0 -1.511684 -1.863488 0.376839 8 1 0 -0.911016 -1.370735 -1.211438 9 6 0 0.564247 -1.214717 0.369835 10 1 0 0.591482 -1.005360 1.430418 11 1 0 0.929074 -2.219856 0.195870 12 6 0 1.472369 -0.234334 -0.359557 13 1 0 1.933810 -0.511137 -1.285936 14 6 0 1.611743 0.988896 0.141601 15 1 0 2.219770 1.703336 -0.378890 16 1 0 1.303329 1.246700 1.125653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9188286 3.2518266 2.1323104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 226.4428930709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.622137794 A.U. after 15 cycles Convg = 0.4313D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017737043 -0.025211530 0.038137829 2 1 0.004328230 -0.005390011 0.000552366 3 1 -0.032672774 0.080121025 -0.068327137 4 6 -0.000929907 -0.012810184 -0.000637834 5 1 0.002864058 -0.006443870 -0.005284997 6 6 -0.005365067 0.007785391 0.000613559 7 1 0.004079784 -0.002554396 -0.001254394 8 1 0.000139406 -0.003467983 -0.004682646 9 6 0.008965956 0.012328481 -0.006074860 10 1 -0.000749390 -0.000902104 -0.001405735 11 1 -0.003310779 -0.001260001 -0.004522739 12 6 -0.023731954 -0.003249760 0.010418268 13 1 0.001489278 0.002339482 -0.004840439 14 6 0.035830246 -0.046669562 0.046280462 15 1 -0.002341749 0.005636031 0.000228875 16 1 -0.006332381 -0.000251008 0.000799420 ------------------------------------------------------------------- Cartesian Forces: Max 0.080121025 RMS 0.021262604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058905370 RMS 0.009428153 Search for a local minimum. Step number 3 out of a maximum of 90 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. Eigenvalues --- 0.00420 0.00450 0.00821 0.01144 0.01649 Eigenvalues --- 0.02070 0.02333 0.03429 0.04536 0.05230 Eigenvalues --- 0.05685 0.06162 0.06653 0.08969 0.09517 Eigenvalues --- 0.10107 0.10877 0.11285 0.12596 0.14075 Eigenvalues --- 0.15723 0.15960 0.15972 0.16573 0.19592 Eigenvalues --- 0.20786 0.22907 0.27604 0.27866 0.28221 Eigenvalues --- 0.37162 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40045 Eigenvalues --- 0.51329 0.54819 RFO step: Lambda=-3.22070769D-02 EMin= 4.19636753D-03 Quartic linear search produced a step of 0.46036. Iteration 1 RMS(Cart)= 0.05186129 RMS(Int)= 0.02474619 Iteration 2 RMS(Cart)= 0.03055958 RMS(Int)= 0.00169732 Iteration 3 RMS(Cart)= 0.00185115 RMS(Int)= 0.00098956 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00098956 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04242 -0.00668 0.00627 -0.02367 -0.01740 2.02502 R2 2.23901 -0.04689 0.06654 -0.15695 -0.09117 2.14784 R3 2.47593 0.01566 -0.02575 0.04670 0.02125 2.49718 R4 2.93913 0.05891 0.23734 0.18262 0.41947 3.35860 R5 2.03249 0.00150 0.00322 0.00353 0.00675 2.03924 R6 2.95512 -0.01133 0.01413 -0.05356 -0.03844 2.91668 R7 2.04769 0.00028 0.00788 -0.00227 0.00561 2.05331 R8 2.04832 0.00111 0.00808 0.00016 0.00824 2.05656 R9 2.99965 -0.00539 0.02746 -0.03681 -0.00924 2.99041 R10 2.04354 0.00041 0.00661 -0.00133 0.00528 2.04881 R11 2.04725 0.00031 0.00775 -0.00215 0.00560 2.05285 R12 2.87701 0.00228 -0.01040 0.01729 0.00752 2.88453 R13 2.02450 0.00072 0.00077 0.00181 0.00258 2.02708 R14 2.51190 -0.00475 -0.01544 -0.00150 -0.01792 2.49398 R15 2.02742 0.00197 0.00166 0.00567 0.00733 2.03475 R16 2.00875 0.00634 -0.00407 0.02188 0.01781 2.02657 A1 2.18866 -0.00084 0.02868 -0.02403 0.00488 2.19354 A2 2.18073 0.00129 0.02628 -0.00611 0.02046 2.20118 A3 1.91151 -0.00036 -0.05589 0.03209 -0.02489 1.88662 A4 2.91596 -0.00065 0.02957 0.00740 0.03772 2.95367 A5 2.09465 0.00780 -0.00022 0.05188 0.05124 2.14589 A6 2.13070 0.00179 0.01174 0.00644 0.01886 2.14956 A7 2.05783 -0.00959 -0.01152 -0.05826 -0.07022 1.98761 A8 1.86235 0.00400 -0.01495 0.02854 0.01279 1.87514 A9 1.87055 0.00121 -0.01250 0.03151 0.01952 1.89007 A10 2.07465 -0.00405 0.05074 -0.04744 0.00306 2.07770 A11 1.90799 -0.00338 -0.00103 -0.03944 -0.04102 1.86696 A12 1.87688 -0.00092 -0.01055 -0.00163 -0.01162 1.86526 A13 1.86766 0.00286 -0.01325 0.02533 0.01124 1.87889 A14 1.91527 -0.00009 0.00135 -0.00607 -0.00677 1.90850 A15 1.89499 -0.00745 -0.00468 -0.05271 -0.05707 1.83792 A16 1.94401 0.00670 0.01012 0.03762 0.04804 1.99205 A17 1.90565 0.00030 -0.00155 -0.01391 -0.01639 1.88926 A18 1.90729 -0.00265 -0.00109 0.00556 0.00479 1.91208 A19 1.89616 0.00312 -0.00433 0.02863 0.02434 1.92050 A20 2.09996 -0.00803 0.00217 -0.05249 -0.05103 2.04893 A21 2.06520 0.01114 -0.01007 0.07431 0.06222 2.12742 A22 2.11604 -0.00330 0.00709 -0.02612 -0.02040 2.09564 A23 1.53869 -0.00684 0.00372 -0.04295 -0.04303 1.49566 A24 1.96193 0.00206 -0.00499 -0.01057 -0.01396 1.94797 A25 1.40046 0.00013 0.05741 -0.00256 0.05663 1.45709 A26 2.08211 0.00761 -0.00383 0.05424 0.05034 2.13245 A27 2.14337 -0.00468 0.01390 -0.03195 -0.01988 2.12348 A28 2.03985 -0.00228 -0.01733 -0.01305 -0.03158 2.00827 D1 1.45458 0.00171 0.00841 0.05471 0.06240 1.51698 D2 -1.61718 0.00024 0.02964 0.02505 0.05462 -1.56257 D3 0.01878 0.00041 0.00566 -0.00046 0.00509 0.02387 D4 -3.11957 -0.00127 0.00650 -0.02286 -0.01695 -3.13652 D5 3.09093 0.00176 -0.01542 0.02813 0.01214 3.10307 D6 -0.04741 0.00008 -0.01457 0.00574 -0.00991 -0.05732 D7 1.99239 -0.00574 0.00097 -0.09766 -0.09677 1.89563 D8 -2.17744 -0.00008 -0.00258 -0.05996 -0.06335 -2.24079 D9 -0.16744 -0.00248 -0.00092 -0.07507 -0.07637 -0.24380 D10 2.63614 0.00172 0.00566 0.00755 0.01197 2.64810 D11 -1.60468 0.00041 -0.01022 -0.00826 -0.01950 -1.62419 D12 0.51298 0.00243 -0.00303 0.01881 0.01468 0.52766 D13 -0.50227 0.00005 0.00648 -0.01459 -0.00847 -0.51074 D14 1.54010 -0.00126 -0.00940 -0.03040 -0.03994 1.50016 D15 -2.62543 0.00075 -0.00221 -0.00332 -0.00576 -2.63119 D16 1.05566 0.00256 0.00264 0.00962 0.01115 1.06681 D17 3.13728 -0.00160 -0.00126 -0.04242 -0.04390 3.09337 D18 -1.05872 0.00156 -0.00337 -0.01796 -0.02293 -1.08165 D19 -1.06018 0.00082 -0.00399 0.00610 0.00159 -1.05859 D20 1.02144 -0.00334 -0.00790 -0.04594 -0.05346 0.96798 D21 3.10863 -0.00018 -0.01001 -0.02148 -0.03248 3.07614 D22 -3.10841 0.00375 0.01017 0.03987 0.04936 -3.05905 D23 -1.02679 -0.00041 0.00626 -0.01217 -0.00569 -1.03248 D24 1.06039 0.00275 0.00415 0.01229 0.01529 1.07568 D25 -1.50831 0.00590 0.01906 0.09337 0.11061 -1.39770 D26 1.56650 0.00253 -0.00151 0.01999 0.01718 1.58368 D27 2.65584 0.00345 0.01164 0.07283 0.08313 2.73897 D28 -0.55254 0.00007 -0.00893 -0.00055 -0.01030 -0.56283 D29 0.57818 0.00279 0.01674 0.06958 0.08567 0.66385 D30 -2.63020 -0.00059 -0.00382 -0.00379 -0.00775 -2.63795 D31 -1.09989 0.00592 0.00749 0.06012 0.06625 -1.03365 D32 -3.10342 0.00594 0.01194 0.08624 0.09942 -3.00399 D33 0.24654 0.00235 0.07572 0.03408 0.10950 0.35604 D34 1.97427 0.00233 -0.01334 -0.01497 -0.03073 1.94354 D35 -0.02926 0.00234 -0.00890 0.01115 0.00245 -0.02680 D36 -2.96248 -0.00124 0.05489 -0.04101 0.01253 -2.94995 Item Value Threshold Converged? Maximum Force 0.058905 0.000450 NO RMS Force 0.009428 0.000300 NO Maximum Displacement 0.368247 0.001800 NO RMS Displacement 0.072786 0.001200 NO Predicted change in Energy=-1.579242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451475 1.308644 0.725059 2 1 0 -1.884188 2.288986 0.723452 3 1 0 -1.016264 0.777586 1.630818 4 6 0 -1.399950 0.478262 -0.301607 5 1 0 -1.784795 0.727966 -1.278357 6 6 0 -0.763690 -0.925614 -0.220849 7 1 0 -1.266655 -1.553552 -0.951150 8 1 0 0.276368 -0.847664 -0.531604 9 6 0 -0.796090 -1.705743 1.155569 10 1 0 -1.826178 -1.872582 1.449746 11 1 0 -0.340784 -2.670234 0.949300 12 6 0 -0.048475 -1.005836 2.287461 13 1 0 1.018758 -1.110770 2.313046 14 6 0 -0.648955 -0.155203 3.098388 15 1 0 -0.104663 0.433852 3.816812 16 1 0 -1.714357 -0.150433 3.220719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071594 0.000000 3 H 1.136587 1.964926 0.000000 4 C 1.321451 2.136341 1.992756 0.000000 5 H 2.112336 2.540453 3.009385 1.079119 0.000000 6 C 2.521844 3.532828 2.528509 1.543443 2.212533 7 H 3.322047 4.236831 3.487615 2.137274 2.362383 8 H 3.035508 4.010205 2.998067 2.149656 2.699748 9 C 3.114706 4.162756 2.537964 2.694046 3.581127 10 H 3.284169 4.224868 2.777073 2.962326 3.769231 11 H 4.137075 5.198747 3.578855 3.549596 4.312237 12 C 3.125112 4.083113 2.132695 3.276019 4.328502 13 H 3.804907 4.744707 2.858783 3.900203 4.913149 14 C 2.901651 3.624938 1.777294 3.539101 4.607170 15 H 3.483977 4.022077 2.393269 4.317536 5.373089 16 H 2.902814 3.495132 1.968842 3.591781 4.584564 6 7 8 9 10 6 C 0.000000 7 H 1.086563 0.000000 8 H 1.088285 1.747917 0.000000 9 C 1.582459 2.163991 2.175550 0.000000 10 H 2.194656 2.485789 3.065437 1.084185 0.000000 11 H 2.142849 2.390801 2.428110 1.086322 1.758719 12 C 2.609518 3.503221 2.842124 1.526426 2.147846 13 H 3.103551 4.009258 2.951678 2.233253 3.069089 14 C 3.409404 4.328475 3.809537 2.490054 2.655798 15 H 4.311052 5.294663 4.549307 3.483985 3.726426 16 H 3.653637 4.424214 4.304538 2.743546 2.472781 11 12 13 14 15 11 H 0.000000 12 C 2.155537 0.000000 13 H 2.477920 1.072684 0.000000 14 C 3.322489 1.319756 2.076328 0.000000 15 H 4.232461 2.101136 2.430893 1.076742 0.000000 16 H 3.659979 2.092330 3.035792 1.072412 1.813238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090728 1.439466 -0.022208 2 1 0 -1.547866 2.402958 0.082776 3 1 0 0.025695 1.240052 -0.097466 4 6 0 -1.715664 0.275200 -0.009124 5 1 0 -2.786264 0.184806 0.091589 6 6 0 -0.985936 -1.076413 -0.160303 7 1 0 -1.574052 -1.824428 0.364303 8 1 0 -0.989676 -1.350702 -1.213449 9 6 0 0.500810 -1.209769 0.365033 10 1 0 0.522548 -1.023433 1.432864 11 1 0 0.772909 -2.247668 0.195262 12 6 0 1.495236 -0.287186 -0.334920 13 1 0 1.862339 -0.594532 -1.294829 14 6 0 1.761226 0.923486 0.118159 15 1 0 2.363766 1.623398 -0.435411 16 1 0 1.560937 1.200841 1.134538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9576510 3.0639453 2.0528478 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 224.4695610636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.648853945 A.U. after 13 cycles Convg = 0.3543D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016504877 -0.042209425 0.018503433 2 1 0.001770561 -0.001003074 0.000177108 3 1 -0.024057459 0.059639953 -0.036775740 4 6 -0.002252702 -0.001673529 -0.003088254 5 1 0.001167361 0.001567439 0.001223852 6 6 0.000131263 0.003812051 0.003756309 7 1 0.001664953 -0.000736299 0.001331629 8 1 -0.001198040 -0.000615062 -0.000929380 9 6 0.001189929 0.002338084 -0.002480609 10 1 -0.000008022 0.000737442 -0.001385416 11 1 -0.001686714 -0.000105873 0.002853128 12 6 -0.004515144 0.002901722 -0.008684159 13 1 0.002032484 0.001940747 -0.003471803 14 6 0.010903471 -0.031431916 0.037452826 15 1 0.000605556 -0.001245091 -0.001840349 16 1 -0.002252374 0.006082832 -0.006642578 ------------------------------------------------------------------- Cartesian Forces: Max 0.059639953 RMS 0.014930132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037634302 RMS 0.005809766 Search for a local minimum. Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.67D-02 DEPred=-1.58D-02 R= 1.69D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6853D+00 Trust test= 1.69D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00397 0.00449 0.00778 0.01223 0.01658 Eigenvalues --- 0.02076 0.02281 0.03384 0.04329 0.05214 Eigenvalues --- 0.05402 0.06058 0.06772 0.08137 0.09423 Eigenvalues --- 0.09666 0.10213 0.10978 0.11468 0.12775 Eigenvalues --- 0.14174 0.15855 0.15972 0.16459 0.18652 Eigenvalues --- 0.20268 0.22871 0.27550 0.27981 0.28273 Eigenvalues --- 0.37085 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37431 0.39068 Eigenvalues --- 0.52326 0.55668 RFO step: Lambda=-1.68913140D-02 EMin= 3.96512724D-03 Quartic linear search produced a step of 0.95454. Iteration 1 RMS(Cart)= 0.06278790 RMS(Int)= 0.04218194 Iteration 2 RMS(Cart)= 0.02978458 RMS(Int)= 0.01728266 Iteration 3 RMS(Cart)= 0.02306048 RMS(Int)= 0.00183579 Iteration 4 RMS(Cart)= 0.00013738 RMS(Int)= 0.00183218 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00183218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02502 -0.00163 -0.01661 0.00474 -0.01187 2.01315 R2 2.14784 -0.03763 -0.08703 -0.08106 -0.16997 1.97786 R3 2.49718 -0.00296 0.02028 -0.03462 -0.01572 2.48146 R4 3.35860 0.02911 0.40040 0.15505 0.55397 3.91257 R5 2.03924 -0.00116 0.00644 -0.00687 -0.00042 2.03882 R6 2.91668 -0.00589 -0.03669 -0.01085 -0.04693 2.86975 R7 2.05331 -0.00124 0.00536 -0.00374 0.00162 2.05493 R8 2.05656 -0.00092 0.00786 -0.00346 0.00441 2.06097 R9 2.99041 -0.00447 -0.00882 -0.01098 -0.01901 2.97141 R10 2.04881 -0.00048 0.00504 -0.00072 0.00432 2.05313 R11 2.05285 -0.00115 0.00534 -0.00341 0.00193 2.05478 R12 2.88453 -0.00225 0.00718 -0.02487 -0.01491 2.86961 R13 2.02708 0.00175 0.00246 0.00758 0.01004 2.03712 R14 2.49398 0.00283 -0.01711 0.00965 -0.00712 2.48685 R15 2.03475 -0.00160 0.00700 -0.01027 -0.00327 2.03147 R16 2.02657 0.00151 0.01700 -0.00406 0.01294 2.03951 A1 2.19354 -0.00388 0.00465 -0.02559 -0.01902 2.17452 A2 2.20118 -0.00297 0.01953 -0.02403 -0.00258 2.19860 A3 1.88662 0.00697 -0.02376 0.05222 0.02335 1.90997 A4 2.95367 -0.00234 0.03600 -0.00357 0.03139 2.98506 A5 2.14589 0.00039 0.04891 -0.02326 0.02663 2.17252 A6 2.14956 -0.00384 0.01800 -0.03855 -0.02266 2.12689 A7 1.98761 0.00344 -0.06703 0.06192 -0.00421 1.98340 A8 1.87514 0.00194 0.01221 0.00569 0.01658 1.89171 A9 1.89007 0.00044 0.01863 0.00307 0.02340 1.91347 A10 2.07770 -0.00202 0.00292 -0.00742 -0.00595 2.07176 A11 1.86696 -0.00082 -0.03916 0.00514 -0.03422 1.83274 A12 1.86526 -0.00097 -0.01109 -0.00928 -0.01850 1.84676 A13 1.87889 0.00144 0.01073 0.00393 0.01316 1.89205 A14 1.90850 -0.00068 -0.00646 -0.00197 -0.01191 1.89659 A15 1.83792 0.00047 -0.05448 0.04500 -0.00917 1.82875 A16 1.99205 0.00183 0.04585 -0.01651 0.03101 2.02306 A17 1.88926 -0.00028 -0.01564 -0.00591 -0.02233 1.86693 A18 1.91208 0.00018 0.00457 0.01639 0.02162 1.93370 A19 1.92050 -0.00162 0.02324 -0.03632 -0.01433 1.90617 A20 2.04893 -0.00323 -0.04871 -0.00455 -0.05544 1.99349 A21 2.12742 0.00361 0.05939 -0.00337 0.05797 2.18540 A22 2.09564 -0.00023 -0.01947 0.01530 -0.00757 2.08807 A23 1.49566 -0.00584 -0.04107 -0.07689 -0.12036 1.37530 A24 1.94797 0.00307 -0.01332 0.01649 0.00388 1.95184 A25 1.45709 -0.00339 0.05405 -0.04852 0.01041 1.46750 A26 2.13245 0.00101 0.04805 -0.02597 0.01920 2.15165 A27 2.12348 -0.00077 -0.01898 0.03325 0.01122 2.13471 A28 2.00827 0.00107 -0.03015 0.01846 -0.01375 1.99452 D1 1.51698 0.00120 0.05956 0.11538 0.17468 1.69166 D2 -1.56257 -0.00077 0.05213 0.07207 0.12645 -1.43612 D3 0.02387 -0.00011 0.00486 -0.00600 -0.00139 0.02248 D4 -3.13652 -0.00076 -0.01618 0.00223 -0.01393 3.13273 D5 3.10307 0.00183 0.01159 0.03749 0.04695 -3.13317 D6 -0.05732 0.00118 -0.00946 0.04573 0.03441 -0.02291 D7 1.89563 -0.00172 -0.09237 -0.08549 -0.17797 1.71766 D8 -2.24079 -0.00258 -0.06047 -0.14356 -0.20325 -2.44404 D9 -0.24380 -0.00255 -0.07289 -0.14138 -0.21380 -0.45760 D10 2.64810 -0.00005 0.01142 -0.04461 -0.03573 2.61237 D11 -1.62419 0.00022 -0.01862 -0.03415 -0.05522 -1.67940 D12 0.52766 0.00105 0.01401 -0.03168 -0.02054 0.50712 D13 -0.51074 -0.00066 -0.00809 -0.03779 -0.04668 -0.55743 D14 1.50016 -0.00040 -0.03812 -0.02732 -0.06617 1.43399 D15 -2.63119 0.00044 -0.00549 -0.02485 -0.03149 -2.66268 D16 1.06681 0.00045 0.01064 -0.03135 -0.02269 1.04412 D17 3.09337 0.00005 -0.04191 -0.01552 -0.05853 3.03485 D18 -1.08165 -0.00057 -0.02188 -0.03951 -0.06464 -1.14629 D19 -1.05859 0.00008 0.00152 -0.02598 -0.02532 -1.08390 D20 0.96798 -0.00032 -0.05103 -0.01016 -0.06115 0.90683 D21 3.07614 -0.00094 -0.03101 -0.03415 -0.06727 3.00888 D22 -3.05905 0.00080 0.04712 -0.02926 0.01682 -3.04222 D23 -1.03248 0.00040 -0.00543 -0.01343 -0.01902 -1.05150 D24 1.07568 -0.00022 0.01459 -0.03742 -0.02513 1.05055 D25 -1.39770 0.00144 0.10558 0.08145 0.18479 -1.21292 D26 1.58368 0.00245 0.01640 0.13532 0.15060 1.73427 D27 2.73897 0.00089 0.07935 0.08329 0.15993 2.89890 D28 -0.56283 0.00189 -0.00983 0.13716 0.12574 -0.43709 D29 0.66385 0.00210 0.08178 0.10253 0.18297 0.84682 D30 -2.63795 0.00311 -0.00740 0.15640 0.14878 -2.48917 D31 -1.03365 0.00103 0.06323 -0.06230 -0.00171 -1.03536 D32 -3.00399 0.00098 0.09490 -0.02716 0.06840 -2.93559 D33 0.35604 -0.00660 0.10452 -0.17561 -0.07288 0.28317 D34 1.94354 0.00181 -0.02933 -0.00885 -0.04142 1.90213 D35 -0.02680 0.00175 0.00234 0.02629 0.02870 0.00189 D36 -2.94995 -0.00582 0.01196 -0.12216 -0.11258 -3.06253 Item Value Threshold Converged? Maximum Force 0.037634 0.000450 NO RMS Force 0.005810 0.000300 NO Maximum Displacement 0.375139 0.001800 NO RMS Displacement 0.090204 0.001200 NO Predicted change in Energy=-1.476235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490486 1.283611 0.673446 2 1 0 -1.917433 2.259490 0.657103 3 1 0 -1.096774 0.821494 1.526028 4 6 0 -1.388609 0.469041 -0.351450 5 1 0 -1.713580 0.704075 -1.353033 6 6 0 -0.750136 -0.902978 -0.224612 7 1 0 -1.221636 -1.568538 -0.943778 8 1 0 0.295128 -0.850528 -0.531400 9 6 0 -0.824706 -1.645597 1.159367 10 1 0 -1.869351 -1.790112 1.420612 11 1 0 -0.406146 -2.630820 0.968420 12 6 0 -0.068015 -0.994297 2.303559 13 1 0 1.004660 -1.037641 2.205735 14 6 0 -0.606404 -0.237751 3.236080 15 1 0 -0.028101 0.355058 3.921491 16 1 0 -1.669805 -0.216839 3.419234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065313 0.000000 3 H 1.046641 1.869852 0.000000 4 C 1.313132 2.121920 1.932438 0.000000 5 H 2.119493 2.549808 2.946732 1.078896 0.000000 6 C 2.477054 3.484424 2.481673 1.518609 2.187277 7 H 3.289749 4.207227 3.439155 2.128488 2.360990 8 H 3.032263 3.997522 2.994338 2.146769 2.669603 9 C 3.042966 4.086078 2.508984 2.659370 3.552916 10 H 3.185838 4.121230 2.725522 2.911200 3.733409 11 H 4.072539 5.127967 3.564599 3.509477 4.268496 12 C 3.141585 4.088801 2.227105 3.306720 4.354655 13 H 3.736559 4.669900 2.886937 3.812745 4.804918 14 C 3.108574 3.821797 2.070444 3.739220 4.813817 15 H 3.681110 4.225241 2.664182 4.485755 5.548266 16 H 3.134143 3.717915 2.233993 3.842858 4.860507 6 7 8 9 10 6 C 0.000000 7 H 1.087420 0.000000 8 H 1.090617 1.728053 0.000000 9 C 1.572400 2.141661 2.178269 0.000000 10 H 2.178626 2.461497 3.062374 1.086470 0.000000 11 H 2.127696 2.334516 2.431190 1.087344 1.747065 12 C 2.620167 3.493678 2.861736 1.518534 2.158176 13 H 3.000671 3.893286 2.833788 2.193416 3.072876 14 C 3.526978 4.429527 3.922009 2.518416 2.701996 15 H 4.392511 5.366152 4.624516 3.502360 3.774434 16 H 3.820234 4.589533 4.457581 2.804022 2.551371 11 12 13 14 15 11 H 0.000000 12 C 2.138957 0.000000 13 H 2.461613 1.077998 0.000000 14 C 3.302902 1.315986 2.072911 0.000000 15 H 4.216517 2.107144 2.439267 1.075009 0.000000 16 H 3.664782 2.101167 3.049435 1.079261 1.809564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084364 1.451454 0.001824 2 1 0 -1.509665 2.423966 0.092545 3 1 0 -0.058904 1.256073 -0.073785 4 6 0 -1.747511 0.318213 -0.015976 5 1 0 -2.821958 0.238396 0.040660 6 6 0 -1.044291 -1.019903 -0.161237 7 1 0 -1.628143 -1.772901 0.362779 8 1 0 -1.057738 -1.329333 -1.206951 9 6 0 0.424940 -1.163594 0.380201 10 1 0 0.424741 -0.953918 1.446247 11 1 0 0.661319 -2.218593 0.264356 12 6 0 1.478766 -0.334153 -0.332137 13 1 0 1.692684 -0.659603 -1.337324 14 6 0 1.956897 0.814908 0.095494 15 1 0 2.560774 1.465067 -0.511359 16 1 0 1.830263 1.149290 1.113806 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1908588 2.8632062 2.0000044 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.9851332778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.666273153 A.U. after 13 cycles Convg = 0.5421D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626164 -0.012433789 -0.017794459 2 1 -0.000682307 0.003149757 0.000234511 3 1 -0.002105155 0.022743015 0.021165462 4 6 -0.001308364 -0.002747460 -0.012038655 5 1 -0.000735399 0.003878270 0.002953390 6 6 0.005827782 -0.007906875 -0.000710328 7 1 -0.000714585 0.000577878 0.001026256 8 1 -0.001172023 0.001928651 0.001470348 9 6 -0.005747012 -0.006448782 0.000177335 10 1 0.001201841 0.002626155 0.000483997 11 1 -0.000564029 -0.000115332 0.002905945 12 6 0.006168350 0.009601601 -0.014267433 13 1 -0.000417848 0.001314907 0.000925089 14 6 -0.002999321 -0.014812515 0.020032031 15 1 0.003221619 -0.004829388 0.000208307 16 1 0.001652615 0.003473907 -0.006771797 ------------------------------------------------------------------- Cartesian Forces: Max 0.022743015 RMS 0.007761095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013815246 RMS 0.002977561 Search for a local minimum. Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.74D-02 DEPred=-1.48D-02 R= 1.18D+00 SS= 1.41D+00 RLast= 8.65D-01 DXNew= 1.4270D+00 2.5939D+00 Trust test= 1.18D+00 RLast= 8.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00454 0.00759 0.01240 0.01640 Eigenvalues --- 0.02065 0.02099 0.03289 0.03872 0.05153 Eigenvalues --- 0.05253 0.06067 0.06419 0.07276 0.09475 Eigenvalues --- 0.09796 0.10199 0.10813 0.11668 0.13096 Eigenvalues --- 0.14030 0.15808 0.16006 0.16527 0.18906 Eigenvalues --- 0.20172 0.22853 0.27517 0.28025 0.28327 Eigenvalues --- 0.37204 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37264 0.37388 0.45578 Eigenvalues --- 0.52385 0.55761 RFO step: Lambda=-7.45885355D-03 EMin= 3.65944321D-03 Quartic linear search produced a step of 0.19965. Iteration 1 RMS(Cart)= 0.05515614 RMS(Int)= 0.00417428 Iteration 2 RMS(Cart)= 0.00290957 RMS(Int)= 0.00076025 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00076023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01315 0.00316 -0.00237 0.00755 0.00518 2.01833 R2 1.97786 0.01382 -0.03393 0.04784 0.01373 1.99160 R3 2.48146 0.00599 -0.00314 0.01812 0.01460 2.49606 R4 3.91257 0.00759 0.11060 0.10048 0.21088 4.12345 R5 2.03882 -0.00168 -0.00008 -0.00336 -0.00345 2.03537 R6 2.86975 0.00513 -0.00937 0.01713 0.00760 2.87735 R7 2.05493 -0.00072 0.00032 -0.00042 -0.00010 2.05483 R8 2.06097 -0.00144 0.00088 -0.00224 -0.00136 2.05961 R9 2.97141 0.00134 -0.00380 0.00036 -0.00313 2.96827 R10 2.05313 -0.00139 0.00086 -0.00275 -0.00188 2.05125 R11 2.05478 -0.00062 0.00039 -0.00016 0.00022 2.05501 R12 2.86961 0.00290 -0.00298 0.00518 0.00240 2.87202 R13 2.03712 -0.00055 0.00200 -0.00173 0.00027 2.03739 R14 2.48685 0.00597 -0.00142 0.00459 0.00360 2.49046 R15 2.03147 -0.00080 -0.00065 -0.00065 -0.00130 2.03017 R16 2.03951 -0.00271 0.00258 -0.00600 -0.00342 2.03609 A1 2.17452 -0.00141 -0.00380 -0.01211 -0.01545 2.15907 A2 2.19860 -0.00060 -0.00052 -0.00484 -0.00492 2.19368 A3 1.90997 0.00202 0.00466 0.01718 0.02038 1.93036 A4 2.98506 -0.00512 0.00627 -0.01825 -0.01313 2.97193 A5 2.17252 -0.00338 0.00532 -0.01687 -0.01103 2.16149 A6 2.12689 -0.00269 -0.00452 -0.00679 -0.01256 2.11433 A7 1.98340 0.00608 -0.00084 0.02425 0.02394 2.00733 A8 1.89171 -0.00042 0.00331 0.00361 0.00718 1.89890 A9 1.91347 -0.00048 0.00467 -0.00381 0.00028 1.91375 A10 2.07176 -0.00012 -0.00119 -0.02061 -0.02149 2.05027 A11 1.83274 0.00093 -0.00683 0.01586 0.00902 1.84177 A12 1.84676 -0.00018 -0.00369 0.00609 0.00211 1.84887 A13 1.89205 0.00042 0.00263 0.00372 0.00632 1.89837 A14 1.89659 -0.00034 -0.00238 0.00229 0.00008 1.89667 A15 1.82875 0.00008 -0.00183 0.01366 0.01136 1.84011 A16 2.02306 0.00397 0.00619 -0.00558 0.00083 2.02389 A17 1.86693 0.00077 -0.00446 0.00649 0.00201 1.86894 A18 1.93370 -0.00177 0.00432 -0.01100 -0.00723 1.92648 A19 1.90617 -0.00281 -0.00286 -0.00354 -0.00604 1.90013 A20 1.99349 0.00142 -0.01107 0.01688 0.00470 1.99819 A21 2.18540 0.00088 0.01157 -0.00028 0.00926 2.19466 A22 2.08807 -0.00166 -0.00151 0.00073 -0.00181 2.08626 A23 1.37530 -0.00442 -0.02403 -0.07214 -0.09512 1.28018 A24 1.95184 0.00378 0.00077 0.03587 0.03547 1.98732 A25 1.46750 -0.00188 0.00208 -0.01882 -0.01640 1.45110 A26 2.15165 -0.00160 0.00383 -0.01105 -0.00797 2.14367 A27 2.13471 -0.00146 0.00224 -0.00608 -0.00730 2.12740 A28 1.99452 0.00325 -0.00274 0.02152 0.01735 2.01187 D1 1.69166 0.00158 0.03487 0.11679 0.15079 1.84245 D2 -1.43612 0.00070 0.02525 0.09984 0.12416 -1.31196 D3 0.02248 0.00004 -0.00028 -0.00583 -0.00616 0.01632 D4 3.13273 0.00059 -0.00278 0.01935 0.01576 -3.13469 D5 -3.13317 0.00093 0.00937 0.01134 0.02102 -3.11214 D6 -0.02291 0.00148 0.00687 0.03652 0.04295 0.02003 D7 1.71766 -0.00016 -0.03553 -0.09355 -0.12844 1.58922 D8 -2.44404 -0.00338 -0.04058 -0.13011 -0.17122 -2.61525 D9 -0.45760 -0.00037 -0.04269 -0.11199 -0.15674 -0.61434 D10 2.61237 -0.00059 -0.00713 -0.03586 -0.04260 2.56977 D11 -1.67940 0.00003 -0.01102 -0.01713 -0.02781 -1.70721 D12 0.50712 0.00009 -0.00410 -0.03241 -0.03616 0.47095 D13 -0.55743 -0.00024 -0.00932 -0.01383 -0.02303 -0.58046 D14 1.43399 0.00039 -0.01321 0.00489 -0.00824 1.42575 D15 -2.66268 0.00044 -0.00629 -0.01038 -0.01659 -2.67927 D16 1.04412 -0.00077 -0.00453 -0.03364 -0.03764 1.00648 D17 3.03485 0.00000 -0.01168 -0.01855 -0.02971 3.00514 D18 -1.14629 -0.00113 -0.01291 -0.01649 -0.02862 -1.17491 D19 -1.08390 0.00001 -0.00505 -0.02951 -0.03447 -1.11838 D20 0.90683 0.00079 -0.01221 -0.01442 -0.02654 0.88029 D21 3.00888 -0.00034 -0.01343 -0.01236 -0.02545 2.98342 D22 -3.04222 -0.00114 0.00336 -0.05217 -0.04867 -3.09089 D23 -1.05150 -0.00037 -0.00380 -0.03708 -0.04073 -1.09223 D24 1.05055 -0.00150 -0.00502 -0.03502 -0.03965 1.01091 D25 -1.21292 0.00022 0.03689 0.04226 0.07962 -1.13330 D26 1.73427 0.00382 0.03007 0.14522 0.17611 1.91038 D27 2.89890 -0.00097 0.03193 0.05289 0.08495 2.98385 D28 -0.43709 0.00263 0.02510 0.15585 0.18144 -0.25565 D29 0.84682 0.00084 0.03653 0.05362 0.09036 0.93718 D30 -2.48917 0.00444 0.02970 0.15658 0.18685 -2.30233 D31 -1.03536 -0.00220 -0.00034 -0.08222 -0.08123 -1.11659 D32 -2.93559 -0.00393 0.01366 -0.07980 -0.06657 -3.00216 D33 0.28317 -0.00710 -0.01455 -0.15409 -0.16833 0.11483 D34 1.90213 0.00191 -0.00827 0.02751 0.02045 1.92258 D35 0.00189 0.00018 0.00573 0.02993 0.03511 0.03701 D36 -3.06253 -0.00299 -0.02248 -0.04436 -0.06665 -3.12918 Item Value Threshold Converged? Maximum Force 0.013815 0.000450 NO RMS Force 0.002978 0.000300 NO Maximum Displacement 0.177434 0.001800 NO RMS Displacement 0.056079 0.001200 NO Predicted change in Energy=-5.208096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511152 1.270176 0.640712 2 1 0 -1.950072 2.243631 0.618868 3 1 0 -1.110773 0.828532 1.509831 4 6 0 -1.376136 0.462354 -0.395558 5 1 0 -1.688640 0.712124 -1.395577 6 6 0 -0.740012 -0.912747 -0.244423 7 1 0 -1.209419 -1.595305 -0.948798 8 1 0 0.308479 -0.865827 -0.538266 9 6 0 -0.840420 -1.607077 1.160943 10 1 0 -1.888256 -1.699537 1.428790 11 1 0 -0.458196 -2.614483 1.013930 12 6 0 -0.062732 -0.945727 2.286833 13 1 0 1.007621 -0.958185 2.158072 14 6 0 -0.586952 -0.294681 3.305741 15 1 0 0.005598 0.261164 4.008655 16 1 0 -1.650332 -0.266745 3.477050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068055 0.000000 3 H 1.053907 1.871027 0.000000 4 C 1.320857 2.128711 1.958318 0.000000 5 H 2.118820 2.543983 2.964603 1.077071 0.000000 6 C 2.478563 3.488873 2.499384 1.522628 2.205732 7 H 3.290679 4.212312 3.453921 2.137248 2.398644 8 H 3.043609 4.013570 3.013276 2.149967 2.685776 9 C 2.999852 4.043900 2.475279 2.644283 3.554429 10 H 3.095557 4.025962 2.646163 2.874767 3.719275 11 H 4.042102 5.097356 3.539227 3.506593 4.287894 12 C 3.117349 4.064009 2.202298 3.301961 4.353411 13 H 3.689471 4.622632 2.846079 3.771108 4.763210 14 C 3.225725 3.939595 2.182038 3.859472 4.932520 15 H 3.829057 4.386967 2.795051 4.620255 5.681507 16 H 3.228980 3.815893 2.315320 3.950172 4.970125 6 7 8 9 10 6 C 0.000000 7 H 1.087369 0.000000 8 H 1.089899 1.733404 0.000000 9 C 1.570742 2.141800 2.180994 0.000000 10 H 2.176498 2.474794 3.064315 1.085473 0.000000 11 H 2.135130 2.335671 2.460671 1.087462 1.747658 12 C 2.620506 3.493730 2.850503 1.519806 2.153371 13 H 2.971240 3.869603 2.787036 2.197858 3.076940 14 C 3.606812 4.492236 3.988031 2.527209 2.681410 15 H 4.474670 5.431306 4.694288 3.509349 3.753231 16 H 3.885275 4.641939 4.507616 2.795853 2.510950 11 12 13 14 15 11 H 0.000000 12 C 2.135748 0.000000 13 H 2.490181 1.078142 0.000000 14 C 3.263503 1.317892 2.073655 0.000000 15 H 4.177658 2.103789 2.432185 1.074322 0.000000 16 H 3.605554 2.097166 3.046721 1.077453 1.817525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079143 1.459055 0.012643 2 1 0 -1.489529 2.440579 0.107178 3 1 0 -0.047437 1.262449 -0.074819 4 6 0 -1.771536 0.334943 -0.027656 5 1 0 -2.846758 0.290761 0.017378 6 6 0 -1.076622 -1.013750 -0.156181 7 1 0 -1.656401 -1.759410 0.382540 8 1 0 -1.086586 -1.333355 -1.198118 9 6 0 0.390296 -1.128365 0.393590 10 1 0 0.389323 -0.859138 1.445145 11 1 0 0.639630 -2.185216 0.334663 12 6 0 1.445725 -0.331824 -0.355677 13 1 0 1.610609 -0.653177 -1.371520 14 6 0 2.064563 0.740963 0.094885 15 1 0 2.711069 1.341001 -0.518428 16 1 0 1.936387 1.089371 1.106363 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3230254 2.7551550 1.9714823 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.2813760837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.672748206 A.U. after 12 cycles Convg = 0.5334D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002601038 -0.015764323 -0.020238066 2 1 0.000146792 0.001465106 -0.000145377 3 1 -0.005582320 0.021003933 0.016253134 4 6 -0.002399405 0.001255908 0.000808566 5 1 -0.000549868 0.002184099 0.001675800 6 6 0.004241650 -0.005397868 -0.000391070 7 1 -0.000424135 0.001430212 0.000285301 8 1 -0.000905625 0.001060978 0.001009635 9 6 -0.003835993 -0.001811874 -0.000086781 10 1 0.000788396 0.001940434 0.000268208 11 1 -0.000009227 0.000210462 0.002274313 12 6 0.004823017 0.003268736 -0.006906646 13 1 -0.000544015 0.000934660 0.000547969 14 6 -0.001825602 -0.008002044 0.006151578 15 1 0.002202953 -0.004566968 0.000680076 16 1 0.001272343 0.000788548 -0.002186640 ------------------------------------------------------------------- Cartesian Forces: Max 0.021003933 RMS 0.005988119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007928333 RMS 0.001947012 Search for a local minimum. Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.48D-03 DEPred=-5.21D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 5.93D-01 DXNew= 2.4000D+00 1.7795D+00 Trust test= 1.24D+00 RLast= 5.93D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00455 0.00805 0.01219 0.01497 Eigenvalues --- 0.01791 0.02082 0.03231 0.03770 0.05078 Eigenvalues --- 0.05242 0.05819 0.06214 0.07426 0.09420 Eigenvalues --- 0.09693 0.10007 0.10735 0.11692 0.13089 Eigenvalues --- 0.13844 0.15886 0.16009 0.16238 0.19084 Eigenvalues --- 0.19723 0.22933 0.27647 0.28002 0.28347 Eigenvalues --- 0.37108 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37385 0.43314 Eigenvalues --- 0.51943 0.58559 RFO step: Lambda=-4.25302643D-03 EMin= 3.09732505D-03 Quartic linear search produced a step of 1.55032. Iteration 1 RMS(Cart)= 0.08038187 RMS(Int)= 0.07407593 Iteration 2 RMS(Cart)= 0.03570629 RMS(Int)= 0.02107632 Iteration 3 RMS(Cart)= 0.00549823 RMS(Int)= 0.00392202 Iteration 4 RMS(Cart)= 0.00031090 RMS(Int)= 0.00391768 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.00391768 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00391768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01833 0.00128 0.00803 -0.00341 0.00463 2.02296 R2 1.99160 0.00793 0.02129 -0.00711 0.01677 2.00837 R3 2.49606 -0.00438 0.02263 -0.02726 -0.00319 2.49287 R4 4.12345 0.00572 0.32693 0.05717 0.38639 4.50985 R5 2.03537 -0.00089 -0.00535 -0.00046 -0.00581 2.02956 R6 2.87735 0.00212 0.01178 -0.00813 0.00253 2.87988 R7 2.05483 -0.00090 -0.00015 -0.00361 -0.00376 2.05107 R8 2.05961 -0.00110 -0.00211 -0.00247 -0.00458 2.05503 R9 2.96827 -0.00021 -0.00486 -0.01330 -0.02011 2.94816 R10 2.05125 -0.00086 -0.00292 -0.00125 -0.00417 2.04708 R11 2.05501 -0.00051 0.00035 -0.00144 -0.00109 2.05391 R12 2.87202 0.00000 0.00372 -0.01101 -0.00969 2.86232 R13 2.03739 -0.00062 0.00042 -0.00165 -0.00123 2.03616 R14 2.49046 0.00280 0.00558 -0.00150 0.00279 2.49325 R15 2.03017 -0.00070 -0.00201 -0.00182 -0.00383 2.02634 R16 2.03609 -0.00158 -0.00530 0.00016 -0.00514 2.03095 A1 2.15907 -0.00078 -0.02395 -0.00610 -0.03274 2.12633 A2 2.19368 -0.00069 -0.00763 -0.00789 -0.01865 2.17504 A3 1.93036 0.00146 0.03160 0.01407 0.05048 1.98084 A4 2.97193 -0.00633 -0.02036 -0.04836 -0.07677 2.89516 A5 2.16149 -0.00281 -0.01710 -0.00885 -0.02692 2.13456 A6 2.11433 0.00019 -0.01948 0.01213 -0.00567 2.10866 A7 2.00733 0.00262 0.03711 -0.00349 0.03260 2.03993 A8 1.89890 -0.00090 0.01114 -0.01605 -0.00378 1.89511 A9 1.91375 0.00038 0.00043 0.01271 0.00929 1.92304 A10 2.05027 -0.00106 -0.03331 -0.02148 -0.05048 1.99979 A11 1.84177 0.00041 0.01399 0.00422 0.01834 1.86010 A12 1.84887 0.00068 0.00328 0.01352 0.01544 1.86432 A13 1.89837 0.00064 0.00980 0.00925 0.01697 1.91534 A14 1.89667 -0.00076 0.00013 -0.00393 0.00175 1.89842 A15 1.84011 0.00035 0.01761 0.01140 0.02864 1.86876 A16 2.02389 0.00343 0.00129 0.00338 -0.00462 2.01927 A17 1.86894 0.00075 0.00311 0.00724 0.00891 1.87785 A18 1.92648 -0.00126 -0.01120 -0.00327 -0.01427 1.91221 A19 1.90013 -0.00258 -0.00936 -0.01377 -0.01798 1.88215 A20 1.99819 0.00212 0.00729 0.01362 0.01624 2.01443 A21 2.19466 -0.00221 0.01436 -0.02536 -0.01716 2.17750 A22 2.08626 0.00025 -0.00280 0.01178 0.00379 2.09006 A23 1.28018 -0.00176 -0.14746 0.00694 -0.13122 1.14896 A24 1.98732 0.00266 0.05500 0.03703 0.08773 2.07505 A25 1.45110 -0.00017 -0.02543 0.02221 -0.00885 1.44225 A26 2.14367 -0.00137 -0.01236 -0.00155 -0.01179 2.13188 A27 2.12740 -0.00046 -0.01132 -0.00627 -0.02431 2.10310 A28 2.01187 0.00185 0.02689 0.00948 0.03294 2.04481 D1 1.84245 0.00228 0.23378 0.19352 0.41974 2.26219 D2 -1.31196 0.00163 0.19249 0.20001 0.38703 -0.92493 D3 0.01632 0.00038 -0.00955 0.01031 -0.00093 0.01539 D4 -3.13469 0.00063 0.02444 -0.01896 -0.00004 -3.13473 D5 -3.11214 0.00105 0.03259 0.00365 0.03295 -3.07920 D6 0.02003 0.00130 0.06658 -0.02562 0.03384 0.05387 D7 1.58922 0.00015 -0.19912 -0.17685 -0.37321 1.21601 D8 -2.61525 -0.00220 -0.26544 -0.17974 -0.44935 -3.06460 D9 -0.61434 -0.00006 -0.24299 -0.15716 -0.40781 -1.02216 D10 2.56977 0.00003 -0.06604 0.04974 -0.01368 2.55609 D11 -1.70721 0.00023 -0.04312 0.05279 0.01124 -1.69597 D12 0.47095 0.00060 -0.05607 0.05965 0.00291 0.47386 D13 -0.58046 0.00024 -0.03570 0.02287 -0.01313 -0.59358 D14 1.42575 0.00043 -0.01278 0.02592 0.01179 1.43754 D15 -2.67927 0.00080 -0.02572 0.03278 0.00346 -2.67581 D16 1.00648 -0.00108 -0.05836 -0.05939 -0.11428 0.89219 D17 3.00514 -0.00039 -0.04605 -0.04719 -0.08843 2.91672 D18 -1.17491 -0.00134 -0.04437 -0.05429 -0.09323 -1.26813 D19 -1.11838 0.00026 -0.05345 -0.03497 -0.08882 -1.20720 D20 0.88029 0.00094 -0.04114 -0.02277 -0.06296 0.81732 D21 2.98342 0.00000 -0.03946 -0.02987 -0.06776 2.91566 D22 -3.09089 -0.00083 -0.07545 -0.05066 -0.12618 3.06611 D23 -1.09223 -0.00015 -0.06315 -0.03847 -0.10033 -1.19256 D24 1.01091 -0.00109 -0.06146 -0.04556 -0.10513 0.90578 D25 -1.13330 -0.00005 0.12343 0.02612 0.15394 -0.97937 D26 1.91038 0.00187 0.27302 0.02745 0.30483 2.21521 D27 2.98385 -0.00062 0.13170 0.03156 0.16686 -3.13247 D28 -0.25565 0.00130 0.28129 0.03289 0.31775 0.06210 D29 0.93718 0.00073 0.14009 0.03285 0.17450 1.11168 D30 -2.30233 0.00265 0.28967 0.03417 0.32539 -1.97693 D31 -1.11659 -0.00122 -0.12593 -0.01003 -0.12662 -1.24321 D32 -3.00216 -0.00351 -0.10320 -0.05845 -0.16243 3.11860 D33 0.11483 -0.00254 -0.26097 0.02739 -0.22887 -0.11404 D34 1.92258 0.00087 0.03171 -0.00869 0.03092 1.95350 D35 0.03701 -0.00142 0.05444 -0.05711 -0.00488 0.03213 D36 -3.12918 -0.00044 -0.10333 0.02873 -0.07133 3.08267 Item Value Threshold Converged? Maximum Force 0.007928 0.000450 NO RMS Force 0.001947 0.000300 NO Maximum Displacement 0.419808 0.001800 NO RMS Displacement 0.108550 0.001200 NO Predicted change in Energy=-5.506337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544672 1.254251 0.567136 2 1 0 -2.006252 2.217928 0.501954 3 1 0 -1.136829 0.888555 1.477871 4 6 0 -1.372397 0.435249 -0.452552 5 1 0 -1.678741 0.688596 -1.450268 6 6 0 -0.710716 -0.923888 -0.259156 7 1 0 -1.160766 -1.629188 -0.950570 8 1 0 0.344387 -0.867516 -0.516420 9 6 0 -0.873031 -1.527125 1.170412 10 1 0 -1.921742 -1.505290 1.440968 11 1 0 -0.570156 -2.569386 1.113209 12 6 0 -0.054445 -0.865129 2.259413 13 1 0 1.007542 -0.827108 2.081290 14 6 0 -0.544855 -0.404537 3.394353 15 1 0 0.077467 0.039011 4.146546 16 1 0 -1.606185 -0.386758 3.562616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070504 0.000000 3 H 1.062784 1.864281 0.000000 4 C 1.319168 2.119150 1.996876 0.000000 5 H 2.099490 2.501458 2.984569 1.073997 0.000000 6 C 2.474375 3.482630 2.546329 1.523968 2.226191 7 H 3.281011 4.198210 3.498132 2.134176 2.426957 8 H 3.040482 4.010306 3.042201 2.156067 2.717831 9 C 2.924225 3.969439 2.449414 2.595050 3.525131 10 H 2.919046 3.840734 2.519513 2.766386 3.637504 11 H 3.983476 5.035313 3.522990 3.481814 4.291250 12 C 3.094568 4.050118 2.204035 3.283707 4.337527 13 H 3.624709 4.566125 2.811751 3.698379 4.688857 14 C 3.427005 4.168809 2.386508 4.023523 5.094211 15 H 4.113432 4.729970 3.052551 4.838472 5.901742 16 H 3.416079 4.038823 2.488550 4.105110 5.127442 6 7 8 9 10 6 C 0.000000 7 H 1.085378 0.000000 8 H 1.087476 1.741871 0.000000 9 C 1.560098 2.142842 2.182337 0.000000 10 H 2.166803 2.512745 3.061612 1.083269 0.000000 11 H 2.147279 2.343497 2.527537 1.086883 1.751146 12 C 2.603332 3.480190 2.804341 1.514677 2.136927 13 H 2.905075 3.812750 2.681325 2.203696 3.074190 14 C 3.693963 4.556036 4.037233 2.512731 2.631195 15 H 4.578059 5.504244 4.757762 3.494797 3.701602 16 H 3.961858 4.702221 4.546911 2.749653 2.419108 11 12 13 14 15 11 H 0.000000 12 C 2.117602 0.000000 13 H 2.542015 1.077492 0.000000 14 C 3.144969 1.319369 2.076689 0.000000 15 H 4.052689 2.096698 2.424971 1.072294 0.000000 16 H 3.440468 2.082084 3.036412 1.074732 1.832194 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132909 1.440595 0.017193 2 1 0 -1.578517 2.409230 0.112890 3 1 0 -0.083544 1.314955 -0.094862 4 6 0 -1.806269 0.307214 -0.030131 5 1 0 -2.878969 0.274790 0.011487 6 6 0 -1.081102 -1.026959 -0.158946 7 1 0 -1.642253 -1.779622 0.385713 8 1 0 -1.063091 -1.345347 -1.198614 9 6 0 0.367426 -1.036814 0.420344 10 1 0 0.341753 -0.645120 1.429991 11 1 0 0.680560 -2.075960 0.478983 12 6 0 1.403597 -0.284917 -0.389129 13 1 0 1.501728 -0.594525 -1.416506 14 6 0 2.200779 0.649841 0.091976 15 1 0 2.934930 1.141692 -0.515412 16 1 0 2.078266 1.006157 1.098494 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6478525 2.5995388 1.9411241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.0904994695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.679575516 A.U. after 12 cycles Convg = 0.7979D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005121337 -0.008910136 -0.011790891 2 1 0.000290204 0.000394185 0.000049209 3 1 -0.008144202 0.016460323 0.009445153 4 6 0.000643224 0.001382832 0.004391815 5 1 -0.000808944 -0.000398484 -0.000948892 6 6 -0.002300248 -0.002204811 -0.000518100 7 1 0.000526582 0.000291605 -0.001011217 8 1 -0.000039755 0.000244045 0.000256809 9 6 0.000031962 0.002233625 -0.002092655 10 1 -0.000452057 -0.000357369 -0.000448854 11 1 0.000260477 -0.000274461 0.000629983 12 6 0.004265375 -0.006391449 0.003370130 13 1 -0.000167215 0.000064276 -0.000024971 14 6 0.000232294 0.001022981 -0.006256013 15 1 0.000202191 -0.001043508 0.000983728 16 1 0.000338775 -0.002513653 0.003964765 ------------------------------------------------------------------- Cartesian Forces: Max 0.016460323 RMS 0.004213057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008701074 RMS 0.001713796 Search for a local minimum. Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.83D-03 DEPred=-5.51D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 1.26D+00 DXNew= 2.9927D+00 3.7904D+00 Trust test= 1.24D+00 RLast= 1.26D+00 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00485 0.00893 0.01171 0.01555 Eigenvalues --- 0.01793 0.02088 0.03212 0.04012 0.04831 Eigenvalues --- 0.05208 0.05643 0.05948 0.07864 0.09342 Eigenvalues --- 0.09535 0.09719 0.10813 0.11883 0.13532 Eigenvalues --- 0.13706 0.15937 0.16010 0.16229 0.18564 Eigenvalues --- 0.20572 0.23108 0.27698 0.27978 0.28412 Eigenvalues --- 0.37162 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37258 0.37449 0.42899 Eigenvalues --- 0.51806 0.58413 RFO step: Lambda=-3.31691749D-03 EMin= 2.20648656D-03 Quartic linear search produced a step of 0.46021. Iteration 1 RMS(Cart)= 0.05320011 RMS(Int)= 0.05281340 Iteration 2 RMS(Cart)= 0.02008405 RMS(Int)= 0.00592457 Iteration 3 RMS(Cart)= 0.00272787 RMS(Int)= 0.00462981 Iteration 4 RMS(Cart)= 0.00007534 RMS(Int)= 0.00462954 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00462954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02296 0.00023 0.00213 0.00072 0.00285 2.02581 R2 2.00837 0.00372 0.00772 -0.00046 0.00984 2.01821 R3 2.49287 -0.00108 -0.00147 0.00384 0.00409 2.49696 R4 4.50985 0.00533 0.17782 0.06228 0.24270 4.75254 R5 2.02956 0.00102 -0.00267 0.00272 0.00005 2.02961 R6 2.87988 0.00087 0.00117 0.00274 0.00301 2.88289 R7 2.05107 0.00024 -0.00173 0.00069 -0.00104 2.05003 R8 2.05503 -0.00009 -0.00211 -0.00059 -0.00270 2.05233 R9 2.94816 -0.00051 -0.00926 -0.00393 -0.01638 2.93178 R10 2.04708 0.00032 -0.00192 0.00071 -0.00121 2.04588 R11 2.05391 0.00030 -0.00050 0.00070 0.00020 2.05411 R12 2.86232 0.00101 -0.00446 0.00792 0.00231 2.86464 R13 2.03616 -0.00016 -0.00057 0.00033 -0.00024 2.03593 R14 2.49325 0.00116 0.00128 0.00449 0.00313 2.49638 R15 2.02634 0.00038 -0.00176 0.00093 -0.00083 2.02551 R16 2.03095 0.00024 -0.00237 0.00147 -0.00089 2.03006 A1 2.12633 -0.00091 -0.01507 -0.01591 -0.03455 2.09178 A2 2.17504 -0.00047 -0.00858 -0.00967 -0.02231 2.15272 A3 1.98084 0.00135 0.02323 0.02633 0.05721 2.03805 A4 2.89516 -0.00870 -0.03533 -0.05611 -0.09745 2.79772 A5 2.13456 -0.00122 -0.01239 -0.00902 -0.02362 2.11094 A6 2.10866 0.00321 -0.00261 0.01947 0.02089 2.12955 A7 2.03993 -0.00198 0.01500 -0.01029 0.00270 2.04262 A8 1.89511 0.00010 -0.00174 0.00442 0.00214 1.89726 A9 1.92304 0.00013 0.00428 -0.00863 -0.00730 1.91574 A10 1.99979 -0.00111 -0.02323 0.00473 -0.01265 1.98714 A11 1.86010 -0.00033 0.00844 -0.00382 0.00512 1.86523 A12 1.86432 0.00044 0.00711 0.00909 0.01815 1.88246 A13 1.91534 0.00082 0.00781 -0.00565 -0.00356 1.91178 A14 1.89842 -0.00180 0.00080 -0.00513 0.00310 1.90152 A15 1.86876 0.00056 0.01318 0.00418 0.01920 1.88796 A16 2.01927 0.00247 -0.00213 0.00714 -0.01185 2.00742 A17 1.87785 0.00019 0.00410 -0.00480 -0.00294 1.87491 A18 1.91221 -0.00018 -0.00657 0.00660 0.00404 1.91625 A19 1.88215 -0.00133 -0.00827 -0.00895 -0.01105 1.87111 A20 2.01443 0.00109 0.00747 -0.00268 0.00057 2.01500 A21 2.17750 -0.00223 -0.00790 0.00421 -0.00007 2.17743 A22 2.09006 0.00117 0.00175 -0.00103 -0.00454 2.08552 A23 1.14896 0.00248 -0.06039 0.03148 -0.02018 1.12877 A24 2.07505 -0.00071 0.04038 0.00656 0.04648 2.12153 A25 1.44225 0.00236 -0.00407 0.02020 0.00934 1.45159 A26 2.13188 -0.00045 -0.00543 0.00165 -0.00320 2.12868 A27 2.10310 0.00216 -0.01119 0.01098 -0.00077 2.10232 A28 2.04481 -0.00138 0.01516 -0.00734 0.00643 2.05123 D1 2.26219 0.00255 0.19317 0.15134 0.33365 2.59584 D2 -0.92493 0.00188 0.17812 0.16856 0.34221 -0.58272 D3 0.01539 0.00064 -0.00043 -0.00263 -0.00679 0.00860 D4 -3.13473 0.00118 -0.00002 0.02103 0.01442 -3.12031 D5 -3.07920 0.00134 0.01516 -0.02025 -0.01541 -3.09461 D6 0.05387 0.00188 0.01557 0.00340 0.00580 0.05967 D7 1.21601 -0.00090 -0.17176 -0.17548 -0.34704 0.86897 D8 -3.06460 -0.00026 -0.20679 -0.16251 -0.37093 2.84766 D9 -1.02216 -0.00064 -0.18768 -0.15888 -0.35024 -1.37240 D10 2.55609 0.00069 -0.00630 0.02750 0.02124 2.57733 D11 -1.69597 0.00042 0.00517 0.02064 0.02455 -1.67142 D12 0.47386 0.00078 0.00134 0.00972 0.00479 0.47866 D13 -0.59358 0.00120 -0.00604 0.04991 0.04153 -0.55205 D14 1.43754 0.00093 0.00543 0.04305 0.04484 1.48238 D15 -2.67581 0.00129 0.00159 0.03214 0.02508 -2.65073 D16 0.89219 0.00012 -0.05259 0.01282 -0.03728 0.85491 D17 2.91672 -0.00028 -0.04069 0.00680 -0.02880 2.88791 D18 -1.26813 0.00000 -0.04290 0.00297 -0.03649 -1.30462 D19 -1.20720 0.00037 -0.04088 -0.00209 -0.04487 -1.25206 D20 0.81732 -0.00003 -0.02898 -0.00811 -0.03639 0.78094 D21 2.91566 0.00025 -0.03119 -0.01194 -0.04407 2.87159 D22 3.06611 0.00011 -0.05807 0.00034 -0.05897 3.00714 D23 -1.19256 -0.00029 -0.04617 -0.00567 -0.05049 -1.24304 D24 0.90578 -0.00001 -0.04838 -0.00951 -0.05817 0.84761 D25 -0.97937 -0.00096 0.07084 -0.01615 0.05931 -0.92005 D26 2.21521 -0.00173 0.14028 -0.02710 0.11719 2.33239 D27 -3.13247 -0.00025 0.07679 -0.01995 0.06070 -3.07177 D28 0.06210 -0.00101 0.14623 -0.03090 0.11858 0.18068 D29 1.11168 0.00037 0.08031 -0.01278 0.06821 1.17989 D30 -1.97693 -0.00039 0.14975 -0.02373 0.12608 -1.85085 D31 -1.24321 -0.00061 -0.05827 0.00035 -0.05030 -1.29351 D32 3.11860 -0.00111 -0.07475 -0.02306 -0.09723 3.02137 D33 -0.11404 0.00315 -0.10533 0.04721 -0.05415 -0.16819 D34 1.95350 -0.00139 0.01423 -0.01101 0.00959 1.96309 D35 0.03213 -0.00189 -0.00225 -0.03441 -0.03733 -0.00521 D36 3.08267 0.00237 -0.03283 0.03586 0.00575 3.08842 Item Value Threshold Converged? Maximum Force 0.008701 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.240169 0.001800 NO RMS Displacement 0.061109 0.001200 NO Predicted change in Energy=-2.382319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563514 1.273949 0.521885 2 1 0 -2.044555 2.223832 0.397240 3 1 0 -1.187722 0.990120 1.480439 4 6 0 -1.362643 0.425740 -0.471147 5 1 0 -1.674273 0.662481 -1.471329 6 6 0 -0.698795 -0.930610 -0.254449 7 1 0 -1.120086 -1.640550 -0.958261 8 1 0 0.362189 -0.859664 -0.475315 9 6 0 -0.894202 -1.503744 1.173931 10 1 0 -1.942808 -1.443670 1.436429 11 1 0 -0.622670 -2.556136 1.157010 12 6 0 -0.056852 -0.841831 2.250348 13 1 0 1.000141 -0.790119 2.048330 14 6 0 -0.513857 -0.452569 3.427094 15 1 0 0.137388 -0.088080 4.196442 16 1 0 -1.569132 -0.451484 3.628153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072014 0.000000 3 H 1.067990 1.851897 0.000000 4 C 1.321332 2.110031 2.039070 0.000000 5 H 2.087837 2.463021 3.009487 1.074022 0.000000 6 C 2.492090 3.490883 2.634025 1.525561 2.229416 7 H 3.298752 4.198270 3.587793 2.136743 2.423699 8 H 3.042210 4.007707 3.106267 2.151122 2.730595 9 C 2.930651 3.977609 2.529715 2.578493 3.506913 10 H 2.892353 3.813245 2.548613 2.733155 3.600423 11 H 3.994761 5.044511 3.605527 3.477073 4.286436 12 C 3.119958 4.096737 2.286410 3.273891 4.327804 13 H 3.628048 4.591314 2.877238 3.661806 4.653013 14 C 3.538768 4.322750 2.514938 4.085113 5.156011 15 H 4.272068 4.953761 3.208599 4.929553 5.997424 16 H 3.553315 4.221627 2.614646 4.197192 5.220794 6 7 8 9 10 6 C 0.000000 7 H 1.084829 0.000000 8 H 1.086049 1.743605 0.000000 9 C 1.551430 2.148484 2.171029 0.000000 10 H 2.160988 2.539720 3.051039 1.082631 0.000000 11 H 2.154146 2.357985 2.551950 1.086989 1.748834 12 C 2.587272 3.473268 2.757744 1.515901 2.140445 13 H 2.865119 3.776001 2.603959 2.205078 3.076118 14 C 3.717053 4.583683 4.020196 2.515228 2.643280 15 H 4.606462 5.528325 4.740379 3.493402 3.712481 16 H 4.007699 4.759278 4.553577 2.754267 2.434692 11 12 13 14 15 11 H 0.000000 12 C 2.110540 0.000000 13 H 2.558668 1.077367 0.000000 14 C 3.096791 1.321026 2.075360 0.000000 15 H 3.988375 2.095985 2.419006 1.071853 0.000000 16 H 3.381110 2.082717 3.035075 1.074259 1.835000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200879 1.433626 0.021051 2 1 0 -1.714877 2.368190 0.128804 3 1 0 -0.137945 1.420341 -0.081893 4 6 0 -1.819020 0.267208 -0.036312 5 1 0 -2.890033 0.206516 0.016342 6 6 0 -1.055397 -1.047418 -0.162701 7 1 0 -1.608861 -1.822554 0.356622 8 1 0 -1.003197 -1.342909 -1.206474 9 6 0 0.375205 -1.002072 0.435843 10 1 0 0.326805 -0.577598 1.430614 11 1 0 0.733782 -2.023426 0.534862 12 6 0 1.394158 -0.247653 -0.395146 13 1 0 1.468234 -0.552635 -1.425786 14 6 0 2.247262 0.640315 0.083222 15 1 0 3.020592 1.068199 -0.523196 16 1 0 2.157524 0.991838 1.094366 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7283676 2.5288869 1.9148546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 222.4525057882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683044098 A.U. after 11 cycles Convg = 0.3576D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004725310 -0.007107613 -0.008958598 2 1 0.000643872 0.000251393 -0.000241649 3 1 -0.006833964 0.010637116 0.003379963 4 6 -0.000808117 0.001805595 0.008236801 5 1 0.000268618 -0.000884687 -0.001382938 6 6 -0.002652123 0.001431960 -0.001093122 7 1 0.000269214 0.000224279 -0.000722406 8 1 0.000875214 -0.000425198 -0.000758871 9 6 0.000404934 0.004218952 0.000054053 10 1 -0.000789212 -0.000361291 0.000117693 11 1 0.000718744 -0.000107428 -0.000651405 12 6 0.002980672 -0.008880492 0.006787200 13 1 -0.000047388 -0.000134804 -0.000516941 14 6 0.000377988 0.000225033 -0.008747257 15 1 -0.000386383 0.002069749 0.000249355 16 1 0.000252622 -0.002962564 0.004248124 ------------------------------------------------------------------- Cartesian Forces: Max 0.010637116 RMS 0.003746567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007571840 RMS 0.001743697 Search for a local minimum. Step number 8 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.47D-03 DEPred=-2.38D-03 R= 1.46D+00 SS= 1.41D+00 RLast= 8.85D-01 DXNew= 5.0332D+00 2.6564D+00 Trust test= 1.46D+00 RLast= 8.85D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00496 0.00895 0.01192 0.01610 Eigenvalues --- 0.01854 0.02104 0.03073 0.04145 0.04713 Eigenvalues --- 0.05175 0.05337 0.05800 0.07676 0.09076 Eigenvalues --- 0.09415 0.09674 0.10335 0.12103 0.13250 Eigenvalues --- 0.13715 0.15609 0.15982 0.16041 0.16873 Eigenvalues --- 0.20227 0.21995 0.27711 0.28079 0.28744 Eigenvalues --- 0.37198 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37242 0.37291 0.37378 0.42998 Eigenvalues --- 0.52255 0.59704 RFO step: Lambda=-2.55914207D-03 EMin= 1.33132219D-03 Quartic linear search produced a step of 0.76571. Iteration 1 RMS(Cart)= 0.04700855 RMS(Int)= 0.05199559 Iteration 2 RMS(Cart)= 0.02962594 RMS(Int)= 0.00772826 Iteration 3 RMS(Cart)= 0.00271648 RMS(Int)= 0.00707349 Iteration 4 RMS(Cart)= 0.00008289 RMS(Int)= 0.00707322 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00707322 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00707322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02581 -0.00004 0.00219 0.00115 0.00333 2.02914 R2 2.01821 0.00167 0.00753 0.00068 0.00968 2.02789 R3 2.49696 -0.00459 0.00313 -0.00934 -0.00485 2.49211 R4 4.75254 0.00516 0.18584 0.07541 0.26267 5.01521 R5 2.02961 0.00101 0.00004 0.00210 0.00213 2.03174 R6 2.88289 -0.00152 0.00231 -0.00835 -0.00614 2.87676 R7 2.05003 0.00022 -0.00079 -0.00004 -0.00083 2.04920 R8 2.05233 0.00098 -0.00207 0.00295 0.00088 2.05322 R9 2.93178 0.00004 -0.01254 -0.00034 -0.01595 2.91583 R10 2.04588 0.00077 -0.00092 0.00195 0.00102 2.04690 R11 2.05411 0.00029 0.00015 0.00035 0.00050 2.05461 R12 2.86464 -0.00126 0.00177 -0.00194 0.00070 2.86534 R13 2.03593 0.00004 -0.00018 0.00063 0.00045 2.03638 R14 2.49638 -0.00281 0.00240 -0.00486 -0.00518 2.49119 R15 2.02551 0.00065 -0.00064 0.00153 0.00089 2.02640 R16 2.03006 0.00054 -0.00068 0.00120 0.00052 2.03057 A1 2.09178 -0.00064 -0.02646 -0.01202 -0.04005 2.05173 A2 2.15272 -0.00078 -0.01709 -0.01086 -0.03038 2.12234 A3 2.03805 0.00140 0.04381 0.02213 0.07028 2.10833 A4 2.79772 -0.00757 -0.07462 -0.05903 -0.13955 2.65817 A5 2.11094 -0.00062 -0.01809 -0.00669 -0.02595 2.08499 A6 2.12955 0.00391 0.01600 0.02093 0.03921 2.16876 A7 2.04262 -0.00329 0.00206 -0.01390 -0.01322 2.02941 A8 1.89726 -0.00016 0.00164 -0.00903 -0.00937 1.88789 A9 1.91574 0.00029 -0.00559 0.00065 -0.00804 1.90770 A10 1.98714 -0.00062 -0.00969 0.00959 0.00813 1.99527 A11 1.86523 -0.00048 0.00392 -0.00543 -0.00054 1.86469 A12 1.88246 0.00037 0.01390 -0.00015 0.01893 1.90140 A13 1.91178 0.00061 -0.00272 0.00326 -0.00929 1.90249 A14 1.90152 -0.00098 0.00238 0.00298 0.01653 1.91805 A15 1.88796 -0.00019 0.01470 -0.00860 0.01012 1.89808 A16 2.00742 0.00129 -0.00907 0.00932 -0.02777 1.97965 A17 1.87491 0.00032 -0.00225 0.00045 -0.00535 1.86956 A18 1.91625 -0.00020 0.00309 0.00150 0.01284 1.92909 A19 1.87111 -0.00027 -0.00846 -0.00650 -0.00589 1.86522 A20 2.01500 0.00056 0.00044 -0.00294 -0.00865 2.00635 A21 2.17743 -0.00201 -0.00005 0.00313 0.01590 2.19333 A22 2.08552 0.00162 -0.00348 0.00346 -0.00754 2.07798 A23 1.12877 0.00324 -0.01546 0.04133 0.03114 1.15991 A24 2.12153 -0.00243 0.03559 -0.02236 0.01721 2.13874 A25 1.45159 0.00213 0.00715 0.01333 0.01321 1.46481 A26 2.12868 -0.00056 -0.00245 0.00121 -0.00316 2.12552 A27 2.10232 0.00247 -0.00059 0.01264 0.01233 2.11466 A28 2.05123 -0.00181 0.00492 -0.01236 -0.00846 2.04277 D1 2.59584 0.00206 0.25548 0.10544 0.34278 2.93863 D2 -0.58272 0.00171 0.26203 0.08318 0.33798 -0.24474 D3 0.00860 0.00040 -0.00520 0.00304 -0.00932 -0.00072 D4 -3.12031 0.00038 0.01104 -0.03054 -0.02969 3.13319 D5 -3.09461 0.00075 -0.01180 0.02615 -0.00422 -3.09883 D6 0.05967 0.00073 0.00444 -0.00744 -0.02459 0.03508 D7 0.86897 -0.00079 -0.26573 -0.08840 -0.35345 0.51552 D8 2.84766 0.00065 -0.28402 -0.06216 -0.34598 2.50168 D9 -1.37240 -0.00062 -0.26818 -0.07275 -0.34395 -1.71634 D10 2.57733 0.00051 0.01627 0.01525 0.02953 2.60686 D11 -1.67142 -0.00001 0.01880 0.00395 0.01925 -1.65217 D12 0.47866 0.00056 0.00367 0.01561 0.00678 0.48543 D13 -0.55205 0.00047 0.03180 -0.01712 0.00986 -0.54219 D14 1.48238 -0.00005 0.03434 -0.02842 -0.00042 1.48196 D15 -2.65073 0.00052 0.01921 -0.01676 -0.01290 -2.66362 D16 0.85491 -0.00013 -0.02855 0.00225 -0.02355 0.83136 D17 2.88791 -0.00039 -0.02205 -0.00032 -0.01514 2.87277 D18 -1.30462 -0.00004 -0.02794 -0.00885 -0.03312 -1.33774 D19 -1.25206 0.00021 -0.03435 0.00766 -0.03056 -1.28263 D20 0.78094 -0.00004 -0.02786 0.00510 -0.02215 0.75878 D21 2.87159 0.00031 -0.03375 -0.00343 -0.04013 2.83146 D22 3.00714 0.00026 -0.04515 0.01245 -0.03535 2.97179 D23 -1.24304 0.00001 -0.03866 0.00989 -0.02694 -1.26998 D24 0.84761 0.00036 -0.04454 0.00135 -0.04492 0.80270 D25 -0.92005 -0.00026 0.04542 -0.00763 0.04381 -0.87625 D26 2.33239 -0.00216 0.08973 -0.04632 0.04750 2.37989 D27 -3.07177 0.00024 0.04648 -0.01965 0.03242 -3.03934 D28 0.18068 -0.00166 0.09080 -0.05835 0.03611 0.21679 D29 1.17989 0.00012 0.05223 -0.01737 0.03536 1.21525 D30 -1.85085 -0.00178 0.09654 -0.05606 0.03905 -1.81181 D31 -1.29351 0.00021 -0.03852 0.02150 -0.00640 -1.29991 D32 3.02137 0.00145 -0.07445 0.02899 -0.04265 2.97872 D33 -0.16819 0.00408 -0.04146 0.06641 0.02941 -0.13878 D34 1.96309 -0.00169 0.00734 -0.01827 -0.00259 1.96051 D35 -0.00521 -0.00045 -0.02859 -0.01078 -0.03884 -0.04405 D36 3.08842 0.00218 0.00440 0.02664 0.03322 3.12163 Item Value Threshold Converged? Maximum Force 0.007572 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.251538 0.001800 NO RMS Displacement 0.064997 0.001200 NO Predicted change in Energy=-2.825768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599785 1.304092 0.480733 2 1 0 -2.061487 2.249032 0.264132 3 1 0 -1.306757 1.115819 1.495749 4 6 0 -1.353987 0.421499 -0.467823 5 1 0 -1.621280 0.649101 -1.484043 6 6 0 -0.693839 -0.929645 -0.231060 7 1 0 -1.080849 -1.628229 -0.964616 8 1 0 0.374260 -0.843966 -0.410892 9 6 0 -0.920766 -1.509067 1.180887 10 1 0 -1.969700 -1.442059 1.442630 11 1 0 -0.660045 -2.564559 1.171606 12 6 0 -0.063948 -0.853546 2.246361 13 1 0 0.985819 -0.791522 2.011035 14 6 0 -0.474796 -0.483794 3.443172 15 1 0 0.211563 -0.160974 4.201183 16 1 0 -1.515794 -0.514517 3.707749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073777 0.000000 3 H 1.073112 1.835938 0.000000 4 C 1.318767 2.091936 2.083249 0.000000 5 H 2.071188 2.410327 3.032476 1.075152 0.000000 6 C 2.513358 3.495664 2.746173 1.522315 2.218683 7 H 3.310111 4.183853 3.692456 2.126686 2.397521 8 H 3.050574 3.994391 3.209650 2.142773 2.713500 9 C 2.977440 4.032988 2.671733 2.575463 3.500037 10 H 2.933160 3.875750 2.642926 2.738938 3.613830 11 H 4.040653 5.094920 3.750798 3.476467 4.278324 12 C 3.183023 4.188721 2.446710 3.264465 4.312672 13 H 3.663164 4.645719 3.026445 3.618127 4.592160 14 C 3.638431 4.482435 2.653936 4.109552 5.184142 15 H 4.389664 5.145411 3.354828 4.958814 6.028045 16 H 3.705134 4.448986 2.755837 4.282255 5.321638 6 7 8 9 10 6 C 0.000000 7 H 1.084389 0.000000 8 H 1.086515 1.743278 0.000000 9 C 1.542991 2.154763 2.157130 0.000000 10 H 2.166017 2.572848 3.047525 1.083173 0.000000 11 H 2.154427 2.370070 2.556271 1.087255 1.746041 12 C 2.557376 3.456095 2.693160 1.516272 2.150401 13 H 2.804874 3.718292 2.498496 2.199792 3.079184 14 C 3.707661 4.594086 3.962881 2.523492 2.674917 15 H 4.588615 5.523463 4.665210 3.495957 3.742820 16 H 4.045017 4.822916 4.543571 2.779968 2.489403 11 12 13 14 15 11 H 0.000000 12 C 2.106655 0.000000 13 H 2.560697 1.077606 0.000000 14 C 3.086084 1.318283 2.068600 0.000000 15 H 3.964247 2.092102 2.407033 1.072325 0.000000 16 H 3.371498 2.087691 3.035397 1.074534 1.830911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297327 1.421650 0.039560 2 1 0 -1.914047 2.297044 0.119175 3 1 0 -0.234993 1.565522 -0.008585 4 6 0 -1.819681 0.213734 -0.045478 5 1 0 -2.888513 0.097848 -0.034549 6 6 0 -1.004327 -1.065684 -0.170890 7 1 0 -1.557997 -1.867489 0.304986 8 1 0 -0.908609 -1.329137 -1.220626 9 6 0 0.402624 -0.986774 0.457666 10 1 0 0.338924 -0.561257 1.451718 11 1 0 0.794214 -1.995286 0.565755 12 6 0 1.398171 -0.216461 -0.387666 13 1 0 1.445806 -0.517387 -1.421305 14 6 0 2.262891 0.671606 0.061185 15 1 0 3.036640 1.072460 -0.563723 16 1 0 2.234469 1.009260 1.080893 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7249648 2.4787881 1.8894339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 221.7830431237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685993040 A.U. after 11 cycles Convg = 0.6269D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002591860 -0.000590010 -0.002075495 2 1 -0.000229422 -0.000317600 0.000127169 3 1 -0.004122813 0.003466195 -0.002357353 4 6 0.000904652 0.001073088 0.006079334 5 1 0.000632127 -0.001196197 -0.000989116 6 6 -0.003275048 0.002095063 -0.003295935 7 1 0.000192473 -0.000935928 0.000005639 8 1 0.000614478 -0.000531557 -0.001481518 9 6 0.000908282 0.004447443 0.003603173 10 1 -0.000281449 0.000850722 0.000034448 11 1 0.000895744 -0.000021202 -0.001489873 12 6 0.003040115 -0.007864851 0.004348912 13 1 -0.000080864 -0.000233175 -0.000724899 14 6 -0.001527151 -0.002780613 -0.003442850 15 1 -0.000507376 0.004206867 -0.000630106 16 1 0.000244394 -0.001668246 0.002288468 ------------------------------------------------------------------- Cartesian Forces: Max 0.007864851 RMS 0.002474693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003817377 RMS 0.001303030 Search for a local minimum. Step number 9 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.95D-03 DEPred=-2.83D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 8.51D-01 DXNew= 5.0332D+00 2.5531D+00 Trust test= 1.04D+00 RLast= 8.51D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00519 0.00908 0.01196 0.01623 Eigenvalues --- 0.01838 0.02090 0.02746 0.03894 0.04525 Eigenvalues --- 0.05030 0.05282 0.05852 0.06852 0.08768 Eigenvalues --- 0.09508 0.09619 0.10600 0.12129 0.12988 Eigenvalues --- 0.13715 0.14643 0.15958 0.16017 0.16408 Eigenvalues --- 0.19913 0.21723 0.27736 0.28279 0.28581 Eigenvalues --- 0.37140 0.37211 0.37223 0.37230 0.37230 Eigenvalues --- 0.37234 0.37242 0.37263 0.37353 0.43189 Eigenvalues --- 0.52216 0.58860 RFO step: Lambda=-1.60320165D-03 EMin= 1.62165308D-03 Quartic linear search produced a step of 0.30561. Iteration 1 RMS(Cart)= 0.03423277 RMS(Int)= 0.00629503 Iteration 2 RMS(Cart)= 0.00394412 RMS(Int)= 0.00254599 Iteration 3 RMS(Cart)= 0.00006415 RMS(Int)= 0.00254557 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00254557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02914 -0.00021 0.00102 0.00004 0.00106 2.03021 R2 2.02789 -0.00115 0.00296 -0.00823 -0.00549 2.02240 R3 2.49211 -0.00207 -0.00148 -0.00305 -0.00427 2.48784 R4 5.01521 0.00382 0.08027 0.05834 0.13828 5.15349 R5 2.03174 0.00052 0.00065 0.00142 0.00207 2.03381 R6 2.87676 -0.00165 -0.00187 -0.00687 -0.00831 2.86845 R7 2.04920 0.00053 -0.00025 0.00149 0.00123 2.05043 R8 2.05322 0.00081 0.00027 0.00170 0.00197 2.05518 R9 2.91583 0.00166 -0.00487 0.00601 0.00067 2.91650 R10 2.04690 0.00033 0.00031 0.00058 0.00089 2.04779 R11 2.05461 0.00025 0.00015 0.00056 0.00071 2.05533 R12 2.86534 -0.00251 0.00021 -0.00559 -0.00435 2.86099 R13 2.03638 0.00007 0.00014 0.00056 0.00070 2.03708 R14 2.49119 -0.00153 -0.00158 -0.00017 -0.00229 2.48891 R15 2.02640 0.00050 0.00027 0.00113 0.00140 2.02780 R16 2.03057 0.00037 0.00016 0.00109 0.00125 2.03182 A1 2.05173 0.00011 -0.01224 -0.00555 -0.01719 2.03454 A2 2.12234 0.00019 -0.00928 -0.00182 -0.01066 2.11168 A3 2.10833 -0.00024 0.02148 0.00804 0.02843 2.13676 A4 2.65817 -0.00245 -0.04265 -0.02392 -0.07040 2.58777 A5 2.08499 0.00016 -0.00793 -0.00154 -0.00944 2.07555 A6 2.16876 0.00289 0.01198 0.01801 0.02930 2.19807 A7 2.02941 -0.00305 -0.00404 -0.01624 -0.02003 2.00938 A8 1.88789 0.00070 -0.00286 0.00234 -0.00125 1.88664 A9 1.90770 0.00014 -0.00246 -0.00087 -0.00389 1.90381 A10 1.99527 -0.00079 0.00248 0.00696 0.01137 2.00663 A11 1.86469 -0.00060 -0.00016 -0.00809 -0.00802 1.85667 A12 1.90140 0.00014 0.00579 -0.00716 0.00094 1.90234 A13 1.90249 0.00041 -0.00284 0.00569 -0.00053 1.90196 A14 1.91805 -0.00086 0.00505 -0.00808 0.00055 1.91860 A15 1.89808 -0.00118 0.00309 -0.01203 -0.00714 1.89093 A16 1.97965 0.00153 -0.00849 0.01971 0.00134 1.98099 A17 1.86956 0.00088 -0.00164 0.00517 0.00225 1.87180 A18 1.92909 -0.00067 0.00392 -0.00725 -0.00011 1.92898 A19 1.86522 0.00030 -0.00180 0.00195 0.00307 1.86829 A20 2.00635 0.00039 -0.00264 0.00065 -0.00459 2.00177 A21 2.19333 -0.00196 0.00486 -0.00551 0.00386 2.19719 A22 2.07798 0.00176 -0.00230 0.00953 0.00442 2.08240 A23 1.15991 0.00194 0.00952 0.02924 0.03785 1.19776 A24 2.13874 -0.00265 0.00526 -0.03402 -0.02680 2.11194 A25 1.46481 0.00073 0.00404 0.00297 0.00562 1.47043 A26 2.12552 -0.00058 -0.00096 0.00146 0.00045 2.12597 A27 2.11466 0.00158 0.00377 0.00895 0.01234 2.12699 A28 2.04277 -0.00099 -0.00259 -0.01032 -0.01324 2.02953 D1 2.93863 0.00013 0.10476 0.04149 0.13950 3.07812 D2 -0.24474 0.00164 0.10329 0.05958 0.16000 -0.08474 D3 -0.00072 0.00015 -0.00285 0.00293 -0.00276 -0.00349 D4 3.13319 0.00058 -0.00907 0.03958 0.02688 -3.12312 D5 -3.09883 -0.00142 -0.00129 -0.01582 -0.02406 -3.12288 D6 0.03508 -0.00099 -0.00751 0.02083 0.00559 0.04067 D7 0.51552 0.00025 -0.10802 -0.06823 -0.17507 0.34045 D8 2.50168 0.00104 -0.10573 -0.04508 -0.15129 2.35039 D9 -1.71634 -0.00025 -0.10511 -0.06315 -0.16910 -1.88544 D10 2.60686 -0.00085 0.00903 -0.05357 -0.04561 2.56125 D11 -1.65217 -0.00110 0.00588 -0.06236 -0.05786 -1.71003 D12 0.48543 -0.00102 0.00207 -0.05071 -0.05350 0.43193 D13 -0.54219 -0.00042 0.00301 -0.01793 -0.01692 -0.55911 D14 1.48196 -0.00068 -0.00013 -0.02672 -0.02917 1.45279 D15 -2.66362 -0.00060 -0.00394 -0.01507 -0.02481 -2.68843 D16 0.83136 0.00010 -0.00720 0.01045 0.00399 0.83535 D17 2.87277 -0.00001 -0.00463 0.00516 0.00289 2.87565 D18 -1.33774 0.00052 -0.01012 0.01174 0.00272 -1.33502 D19 -1.28263 -0.00038 -0.00934 0.00802 -0.00283 -1.28546 D20 0.75878 -0.00049 -0.00677 0.00272 -0.00394 0.75485 D21 2.83146 0.00004 -0.01226 0.00931 -0.00410 2.82736 D22 2.97179 0.00003 -0.01080 0.01849 0.00650 2.97830 D23 -1.26998 -0.00007 -0.00823 0.01319 0.00540 -1.26458 D24 0.80270 0.00045 -0.01373 0.01978 0.00523 0.80793 D25 -0.87625 0.00047 0.01339 0.01566 0.03060 -0.84565 D26 2.37989 -0.00162 0.01451 -0.03320 -0.01803 2.36186 D27 -3.03934 0.00099 0.00991 0.01728 0.02895 -3.01039 D28 0.21679 -0.00110 0.01104 -0.03159 -0.01967 0.19712 D29 1.21525 0.00012 0.01081 0.01381 0.02459 1.23983 D30 -1.81181 -0.00197 0.01193 -0.03505 -0.02404 -1.83584 D31 -1.29991 0.00136 -0.00195 0.03966 0.04156 -1.25835 D32 2.97872 0.00348 -0.01303 0.06643 0.05486 3.03358 D33 -0.13878 0.00285 0.00899 0.06197 0.07223 -0.06655 D34 1.96051 -0.00071 -0.00079 -0.01045 -0.00857 1.95193 D35 -0.04405 0.00141 -0.01187 0.01633 0.00472 -0.03932 D36 3.12163 0.00078 0.01015 0.01186 0.02210 -3.13945 Item Value Threshold Converged? Maximum Force 0.003817 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.172079 0.001800 NO RMS Displacement 0.035225 0.001200 NO Predicted change in Energy=-1.258042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.620407 1.320862 0.467149 2 1 0 -2.083226 2.255733 0.210205 3 1 0 -1.397817 1.165462 1.502355 4 6 0 -1.326354 0.432837 -0.459209 5 1 0 -1.560083 0.654979 -1.486014 6 6 0 -0.695211 -0.927013 -0.221434 7 1 0 -1.091219 -1.616167 -0.960053 8 1 0 0.374301 -0.859896 -0.406949 9 6 0 -0.924281 -1.514294 1.187304 10 1 0 -1.971629 -1.436147 1.454212 11 1 0 -0.676265 -2.572952 1.161276 12 6 0 -0.056090 -0.881188 2.253856 13 1 0 0.988637 -0.807157 1.998723 14 6 0 -0.456912 -0.497392 3.448310 15 1 0 0.233424 -0.144902 4.190373 16 1 0 -1.488259 -0.555100 3.746697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074339 0.000000 3 H 1.070208 1.824315 0.000000 4 C 1.316509 2.084207 2.095132 0.000000 5 H 2.064434 2.390241 3.035996 1.076246 0.000000 6 C 2.526475 3.498966 2.800634 1.517916 2.202241 7 H 3.308033 4.164755 3.727588 2.122393 2.377935 8 H 3.081982 4.015901 3.299685 2.136848 2.683481 9 C 3.006879 4.063370 2.739450 2.581470 3.500945 10 H 2.949364 3.897433 2.664573 2.751483 3.631406 11 H 4.066325 5.118619 3.822658 3.476112 4.267179 12 C 3.238585 4.257471 2.560032 3.271231 4.313749 13 H 3.698824 4.692167 3.135725 3.596971 4.558203 14 C 3.680636 4.550814 2.727110 4.109739 5.185797 15 H 4.409937 5.193423 3.406383 4.938147 6.006483 16 H 3.780493 4.556483 2.829414 4.323410 5.371286 6 7 8 9 10 6 C 0.000000 7 H 1.085041 0.000000 8 H 1.087556 1.739431 0.000000 9 C 1.543345 2.156243 2.157821 0.000000 10 H 2.167083 2.576082 3.049487 1.083644 0.000000 11 H 2.149734 2.363823 2.549034 1.087633 1.748172 12 C 2.556880 3.455560 2.695472 1.513972 2.148651 13 H 2.789052 3.706030 2.483435 2.194927 3.074948 14 C 3.702483 4.592131 3.960472 2.522830 2.674333 15 H 4.575816 5.517806 4.654721 3.497705 3.743815 16 H 4.063657 4.841177 4.562325 2.790810 2.503075 11 12 13 14 15 11 H 0.000000 12 C 2.107228 0.000000 13 H 2.567343 1.077974 0.000000 14 C 3.096222 1.317072 2.070475 0.000000 15 H 3.987278 2.091897 2.410862 1.073066 0.000000 16 H 3.378678 2.094282 3.042033 1.075194 1.824638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347279 1.416353 0.052082 2 1 0 -2.011540 2.257209 0.129045 3 1 0 -0.299070 1.632098 0.059698 4 6 0 -1.815124 0.191793 -0.069436 5 1 0 -2.880617 0.041138 -0.087713 6 6 0 -0.983366 -1.074452 -0.163635 7 1 0 -1.533350 -1.875640 0.318991 8 1 0 -0.883600 -1.357320 -1.209010 9 6 0 0.422127 -0.979174 0.466781 10 1 0 0.354435 -0.541369 1.455734 11 1 0 0.812644 -1.987206 0.586421 12 6 0 1.415190 -0.216648 -0.384390 13 1 0 1.442965 -0.514681 -1.419973 14 6 0 2.262006 0.695159 0.047108 15 1 0 3.005144 1.126248 -0.595837 16 1 0 2.271659 1.021342 1.071585 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6943128 2.4549444 1.8737920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 221.3490063422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687424105 A.U. after 11 cycles Convg = 0.3007D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176107 0.002334455 -0.001148145 2 1 0.000479059 -0.000055061 -0.000176204 3 1 -0.001349406 0.000096806 -0.000569047 4 6 -0.001926318 -0.001127391 0.001842004 5 1 0.001418111 -0.000056825 -0.000515885 6 6 0.000022387 0.001850141 -0.001511937 7 1 -0.000459143 -0.000572158 0.000553111 8 1 0.000376543 -0.000564637 -0.000907327 9 6 0.000151325 0.001457248 0.003571115 10 1 -0.000021753 0.000587800 -0.000122796 11 1 0.000270168 -0.000072311 -0.001269661 12 6 0.002469209 -0.002544069 0.000649716 13 1 -0.000249204 -0.000081468 0.000223270 14 6 -0.001061095 -0.003642450 0.000368608 15 1 -0.000093116 0.002752246 -0.000979753 16 1 0.000149338 -0.000362327 -0.000007070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003642450 RMS 0.001299007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002130273 RMS 0.000758605 Search for a local minimum. Step number 10 out of a maximum of 90 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= -1.43D-03 DEPred=-1.26D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 4.27D-01 DXNew= 5.0332D+00 1.2819D+00 Trust test= 1.14D+00 RLast= 4.27D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00520 0.00942 0.01236 0.01610 Eigenvalues --- 0.01802 0.02069 0.02597 0.03438 0.04489 Eigenvalues --- 0.04979 0.05434 0.05628 0.06084 0.08687 Eigenvalues --- 0.09405 0.09620 0.10681 0.12287 0.13139 Eigenvalues --- 0.13639 0.14316 0.15991 0.16064 0.16135 Eigenvalues --- 0.19368 0.22186 0.27735 0.27964 0.28511 Eigenvalues --- 0.37111 0.37205 0.37223 0.37230 0.37230 Eigenvalues --- 0.37233 0.37252 0.37267 0.37353 0.43542 Eigenvalues --- 0.52247 0.58955 RFO step: Lambda=-9.40732979D-04 EMin= 1.58349686D-03 Quartic linear search produced a step of 0.74190. Iteration 1 RMS(Cart)= 0.04899755 RMS(Int)= 0.00930322 Iteration 2 RMS(Cart)= 0.00696121 RMS(Int)= 0.00238661 Iteration 3 RMS(Cart)= 0.00014138 RMS(Int)= 0.00238474 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00238474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03021 -0.00021 0.00079 -0.00044 0.00035 2.03055 R2 2.02240 0.00069 -0.00407 0.00320 -0.00184 2.02056 R3 2.48784 0.00004 -0.00317 0.00235 -0.00095 2.48690 R4 5.15349 0.00211 0.10259 0.05147 0.15284 5.30633 R5 2.03381 0.00017 0.00153 0.00029 0.00182 2.03563 R6 2.86845 -0.00018 -0.00617 0.00141 -0.00400 2.86444 R7 2.05043 0.00015 0.00091 -0.00008 0.00083 2.05126 R8 2.05518 0.00049 0.00146 0.00070 0.00216 2.05734 R9 2.91650 0.00118 0.00050 0.00170 0.00252 2.91902 R10 2.04779 0.00003 0.00066 -0.00045 0.00021 2.04800 R11 2.05533 0.00016 0.00053 0.00043 0.00096 2.05629 R12 2.86099 -0.00142 -0.00322 -0.00380 -0.00518 2.85582 R13 2.03708 -0.00030 0.00052 -0.00132 -0.00080 2.03628 R14 2.48891 -0.00092 -0.00170 -0.00039 -0.00195 2.48695 R15 2.02780 0.00017 0.00104 -0.00003 0.00101 2.02881 R16 2.03182 -0.00013 0.00093 -0.00089 0.00004 2.03186 A1 2.03454 0.00086 -0.01275 0.00083 -0.00982 2.02472 A2 2.11168 0.00050 -0.00791 -0.00054 -0.00661 2.10508 A3 2.13676 -0.00135 0.02109 -0.00096 0.01597 2.15273 A4 2.58777 -0.00016 -0.05223 -0.01006 -0.06774 2.52003 A5 2.07555 0.00025 -0.00701 -0.00173 -0.00791 2.06763 A6 2.19807 0.00092 0.02174 0.00670 0.02552 2.22359 A7 2.00938 -0.00116 -0.01486 -0.00359 -0.01795 1.99143 A8 1.88664 -0.00003 -0.00093 -0.00461 -0.00592 1.88071 A9 1.90381 0.00019 -0.00289 0.00607 0.00317 1.90697 A10 2.00663 0.00047 0.00843 0.00697 0.01584 2.02247 A11 1.85667 -0.00005 -0.00595 -0.00061 -0.00652 1.85015 A12 1.90234 -0.00036 0.00070 -0.01277 -0.00957 1.89276 A13 1.90196 -0.00025 -0.00039 0.00430 0.00106 1.90303 A14 1.91860 -0.00039 0.00041 -0.00621 -0.00333 1.91527 A15 1.89093 -0.00095 -0.00530 -0.00781 -0.01130 1.87963 A16 1.98099 0.00048 0.00099 0.00677 -0.00001 1.98099 A17 1.87180 0.00048 0.00167 0.00238 0.00301 1.87481 A18 1.92898 -0.00016 -0.00008 -0.00336 -0.00074 1.92823 A19 1.86829 0.00055 0.00228 0.00834 0.01268 1.88097 A20 2.00177 0.00115 -0.00340 0.01226 0.00645 2.00822 A21 2.19719 -0.00197 0.00287 -0.01736 -0.01088 2.18630 A22 2.08240 0.00086 0.00328 0.00511 0.00592 2.08832 A23 1.19776 0.00091 0.02808 0.00023 0.02520 1.22296 A24 2.11194 -0.00182 -0.01988 -0.01661 -0.03436 2.07758 A25 1.47043 -0.00019 0.00417 -0.00786 -0.00379 1.46664 A26 2.12597 -0.00062 0.00033 -0.00106 0.00004 2.12601 A27 2.12699 0.00045 0.00915 -0.00192 0.00670 2.13369 A28 2.02953 0.00022 -0.00982 0.00393 -0.00629 2.02324 D1 3.07812 0.00056 0.10349 0.13381 0.23080 -2.97426 D2 -0.08474 0.00124 0.11870 0.09805 0.21344 0.12869 D3 -0.00349 0.00008 -0.00205 0.02204 0.01726 0.01378 D4 -3.12312 -0.00030 0.01994 -0.05821 -0.04183 3.11824 D5 -3.12288 -0.00063 -0.01785 0.05933 0.03542 -3.08746 D6 0.04067 -0.00101 0.00414 -0.02092 -0.02367 0.01700 D7 0.34045 0.00064 -0.12989 -0.06792 -0.19652 0.14393 D8 2.35039 0.00062 -0.11224 -0.06657 -0.18004 2.17035 D9 -1.88544 0.00040 -0.12545 -0.07009 -0.19575 -2.08120 D10 2.56125 -0.00068 -0.03384 -0.04816 -0.08326 2.47799 D11 -1.71003 -0.00066 -0.04293 -0.04818 -0.09246 -1.80249 D12 0.43193 -0.00051 -0.03969 -0.03287 -0.07704 0.35489 D13 -0.55911 -0.00107 -0.01256 -0.12575 -0.14024 -0.69936 D14 1.45279 -0.00104 -0.02164 -0.12577 -0.14945 1.30334 D15 -2.68843 -0.00090 -0.01841 -0.11046 -0.13403 -2.82246 D16 0.83535 -0.00020 0.00296 0.01056 0.01395 0.84930 D17 2.87565 -0.00039 0.00214 0.00548 0.00930 2.88496 D18 -1.33502 -0.00005 0.00202 0.01481 0.01750 -1.31752 D19 -1.28546 -0.00021 -0.00210 0.02143 0.01809 -1.26736 D20 0.75485 -0.00040 -0.00292 0.01635 0.01345 0.76829 D21 2.82736 -0.00006 -0.00304 0.02568 0.02165 2.84901 D22 2.97830 0.00018 0.00483 0.02680 0.03044 3.00874 D23 -1.26458 -0.00001 0.00400 0.02171 0.02580 -1.23879 D24 0.80793 0.00033 0.00388 0.03104 0.03400 0.84193 D25 -0.84565 0.00027 0.02270 0.01529 0.03882 -0.80683 D26 2.36186 -0.00055 -0.01337 0.01486 0.00137 2.36323 D27 -3.01039 0.00055 0.02148 0.02106 0.04380 -2.96659 D28 0.19712 -0.00027 -0.01459 0.02063 0.00635 0.20347 D29 1.23983 -0.00025 0.01824 0.01524 0.03328 1.27311 D30 -1.83584 -0.00107 -0.01783 0.01481 -0.00416 -1.84001 D31 -1.25835 0.00053 0.03084 0.00494 0.03882 -1.21953 D32 3.03358 0.00213 0.04070 0.02437 0.06663 3.10021 D33 -0.06655 0.00072 0.05359 -0.00423 0.05003 -0.01652 D34 1.95193 -0.00033 -0.00636 0.00430 -0.00019 1.95174 D35 -0.03932 0.00127 0.00350 0.02373 0.02761 -0.01171 D36 -3.13945 -0.00013 0.01640 -0.00487 0.01102 -3.12844 Item Value Threshold Converged? Maximum Force 0.002130 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.258703 0.001800 NO RMS Displacement 0.051835 0.001200 NO Predicted change in Energy=-7.525953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660735 1.330206 0.454857 2 1 0 -2.061804 2.282427 0.159873 3 1 0 -1.534717 1.179819 1.505933 4 6 0 -1.313566 0.439912 -0.449980 5 1 0 -1.428925 0.693514 -1.490536 6 6 0 -0.710518 -0.929885 -0.209913 7 1 0 -1.140027 -1.612619 -0.936321 8 1 0 0.356241 -0.895293 -0.424598 9 6 0 -0.921491 -1.521514 1.201294 10 1 0 -1.965221 -1.437955 1.480887 11 1 0 -0.680558 -2.581632 1.154896 12 6 0 -0.039703 -0.893805 2.255930 13 1 0 0.995636 -0.783195 1.978521 14 6 0 -0.436512 -0.518995 3.453437 15 1 0 0.246927 -0.111952 4.174438 16 1 0 -1.456418 -0.621365 3.778086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074522 0.000000 3 H 1.069233 1.818088 0.000000 4 C 1.316008 2.080058 2.102847 0.000000 5 H 2.060016 2.376769 3.037518 1.077209 0.000000 6 C 2.540245 3.504521 2.841528 1.515798 2.188956 7 H 3.296473 4.150024 3.730697 2.116490 2.389324 8 H 3.129614 4.035648 3.407164 2.138148 2.616744 9 C 3.039072 4.105465 2.786764 2.593766 3.522753 10 H 2.967856 3.949133 2.653056 2.771153 3.695961 11 H 4.093077 5.153347 3.873155 3.479376 4.276090 12 C 3.289048 4.309385 2.664110 3.274673 4.299481 13 H 3.720795 4.696111 3.237197 3.567355 4.482580 14 C 3.729578 4.619210 2.807988 4.114048 5.186322 15 H 4.422022 5.213447 3.458879 4.911715 5.962315 16 H 3.859305 4.678672 2.900531 4.361567 5.430290 6 7 8 9 10 6 C 0.000000 7 H 1.085483 0.000000 8 H 1.088697 1.736443 0.000000 9 C 1.544681 2.150688 2.160620 0.000000 10 H 2.165922 2.560146 3.051973 1.083756 0.000000 11 H 2.142865 2.350168 2.532487 1.088142 1.750608 12 C 2.555715 3.452228 2.709614 1.511233 2.145789 13 H 2.778799 3.707466 2.489251 2.196490 3.072950 14 C 3.696490 4.578310 3.976080 2.512448 2.659397 15 H 4.561607 5.504136 4.666553 3.491655 3.729223 16 H 4.068869 4.827870 4.585121 2.781416 2.490547 11 12 13 14 15 11 H 0.000000 12 C 2.114647 0.000000 13 H 2.592751 1.077552 0.000000 14 C 3.097954 1.316040 2.072734 0.000000 15 H 4.009637 2.091441 2.415199 1.073600 0.000000 16 H 3.365373 2.097204 3.045849 1.075214 1.821533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400848 1.407290 0.079252 2 1 0 -2.102700 2.220903 0.085190 3 1 0 -0.370652 1.676048 0.177864 4 6 0 -1.812557 0.168297 -0.085882 5 1 0 -2.865730 -0.008239 -0.227444 6 6 0 -0.961205 -1.084315 -0.147598 7 1 0 -1.498120 -1.875184 0.366719 8 1 0 -0.871485 -1.406895 -1.183529 9 6 0 0.450596 -0.971011 0.468858 10 1 0 0.385036 -0.523826 1.453872 11 1 0 0.838661 -1.979835 0.594287 12 6 0 1.425927 -0.205749 -0.395393 13 1 0 1.424601 -0.479623 -1.437559 14 6 0 2.263391 0.713637 0.035121 15 1 0 2.959987 1.197431 -0.623147 16 1 0 2.308575 1.010326 1.067603 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6730570 2.4284696 1.8593715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.9224259370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688258060 A.U. after 11 cycles Convg = 0.3614D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137654 0.002597340 -0.000709393 2 1 -0.000460827 -0.000468120 -0.000170427 3 1 -0.000836698 -0.002069890 0.000424692 4 6 0.003679412 0.000822466 -0.000636650 5 1 -0.000624398 -0.000572471 -0.000028004 6 6 -0.001628926 -0.000342595 -0.000029124 7 1 -0.000519442 -0.000568129 0.000091895 8 1 -0.000393229 0.000704778 -0.000356959 9 6 0.000319469 -0.000148940 0.000906349 10 1 0.000065360 0.000116749 0.000160675 11 1 -0.000075302 0.000205801 -0.000304786 12 6 0.000394453 0.000314385 -0.000778949 13 1 -0.000251703 0.000103209 0.000385002 14 6 0.000459221 -0.001487807 0.002729610 15 1 0.000175136 0.000534809 -0.000540680 16 1 -0.000164873 0.000258415 -0.001143250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003679412 RMS 0.000984065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001348871 RMS 0.000507719 Search for a local minimum. Step number 11 out of a maximum of 90 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= -8.34D-04 DEPred=-7.53D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 5.86D-01 DXNew= 5.0332D+00 1.7594D+00 Trust test= 1.11D+00 RLast= 5.86D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00509 0.00977 0.01461 0.01648 Eigenvalues --- 0.01806 0.02257 0.02600 0.03487 0.04418 Eigenvalues --- 0.04852 0.05397 0.05540 0.05994 0.08701 Eigenvalues --- 0.09288 0.09774 0.10941 0.12498 0.13119 Eigenvalues --- 0.13495 0.14452 0.15881 0.16064 0.16121 Eigenvalues --- 0.19290 0.22280 0.27738 0.27919 0.28539 Eigenvalues --- 0.37113 0.37203 0.37224 0.37230 0.37232 Eigenvalues --- 0.37243 0.37256 0.37300 0.37355 0.43599 Eigenvalues --- 0.52351 0.59039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-8.06644112D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21172 -0.21172 Iteration 1 RMS(Cart)= 0.05446247 RMS(Int)= 0.00946980 Iteration 2 RMS(Cart)= 0.00652066 RMS(Int)= 0.00198675 Iteration 3 RMS(Cart)= 0.00014764 RMS(Int)= 0.00198462 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00198462 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03055 -0.00020 0.00007 -0.00065 -0.00058 2.02997 R2 2.02056 0.00135 -0.00039 0.00134 -0.00020 2.02036 R3 2.48690 0.00040 -0.00020 0.00035 -0.00039 2.48650 R4 5.30633 0.00070 0.03236 0.08340 0.11459 5.42092 R5 2.03563 -0.00004 0.00039 0.00009 0.00048 2.03611 R6 2.86444 -0.00055 -0.00085 -0.00292 -0.00331 2.86113 R7 2.05126 0.00050 0.00018 0.00110 0.00128 2.05254 R8 2.05734 -0.00029 0.00046 -0.00107 -0.00061 2.05673 R9 2.91902 0.00060 0.00053 -0.00029 0.00118 2.92020 R10 2.04800 -0.00001 0.00004 -0.00038 -0.00033 2.04767 R11 2.05629 -0.00020 0.00020 -0.00069 -0.00048 2.05581 R12 2.85582 0.00001 -0.00110 -0.00142 -0.00114 2.85468 R13 2.03628 -0.00033 -0.00017 -0.00141 -0.00158 2.03469 R14 2.48695 0.00014 -0.00041 0.00053 0.00094 2.48789 R15 2.02881 -0.00005 0.00021 -0.00030 -0.00008 2.02873 R16 2.03186 -0.00021 0.00001 -0.00067 -0.00066 2.03120 A1 2.02472 0.00081 -0.00208 -0.00145 -0.00036 2.02436 A2 2.10508 0.00030 -0.00140 -0.00281 -0.00110 2.10398 A3 2.15273 -0.00108 0.00338 0.00516 0.00202 2.15476 A4 2.52003 0.00126 -0.01434 -0.03289 -0.05418 2.46584 A5 2.06763 0.00059 -0.00168 -0.00159 -0.00129 2.06634 A6 2.22359 -0.00055 0.00540 0.00683 0.00707 2.23066 A7 1.99143 -0.00001 -0.00380 -0.00352 -0.00529 1.98614 A8 1.88071 0.00005 -0.00125 0.00088 0.00049 1.88121 A9 1.90697 -0.00094 0.00067 -0.00998 -0.00883 1.89814 A10 2.02247 0.00091 0.00335 0.00688 0.00806 2.03053 A11 1.85015 0.00026 -0.00138 0.00195 0.00028 1.85043 A12 1.89276 -0.00042 -0.00203 -0.00293 -0.00310 1.88967 A13 1.90303 0.00010 0.00023 0.00291 0.00252 1.90554 A14 1.91527 0.00000 -0.00071 -0.00063 -0.00002 1.91524 A15 1.87963 -0.00047 -0.00239 -0.00381 -0.00488 1.87476 A16 1.98099 0.00062 0.00000 0.00488 0.00017 1.98116 A17 1.87481 0.00014 0.00064 -0.00005 -0.00002 1.87479 A18 1.92823 -0.00040 -0.00016 -0.00456 -0.00344 1.92480 A19 1.88097 0.00009 0.00268 0.00403 0.00830 1.88927 A20 2.00822 0.00073 0.00137 0.00947 0.00954 2.01776 A21 2.18630 -0.00077 -0.00230 -0.01211 -0.01195 2.17436 A22 2.08832 0.00004 0.00125 0.00270 0.00263 2.09095 A23 1.22296 -0.00051 0.00534 -0.01396 -0.01237 1.21059 A24 2.07758 -0.00009 -0.00727 -0.00039 -0.00517 2.07241 A25 1.46664 -0.00047 -0.00080 -0.00892 -0.00929 1.45735 A26 2.12601 0.00000 0.00001 0.00056 0.00068 2.12669 A27 2.13369 -0.00068 0.00142 -0.00665 -0.00554 2.12815 A28 2.02324 0.00070 -0.00133 0.00662 0.00509 2.02833 D1 -2.97426 -0.00011 0.04887 0.15739 0.20219 -2.77207 D2 0.12869 0.00092 0.04519 0.18409 0.22668 0.35537 D3 0.01378 -0.00006 0.00365 -0.01271 -0.01067 0.00311 D4 3.11824 0.00097 -0.00886 0.04750 0.03632 -3.12862 D5 -3.08746 -0.00114 0.00750 -0.04064 -0.03625 -3.12371 D6 0.01700 -0.00011 -0.00501 0.01956 0.01075 0.02774 D7 0.14393 0.00005 -0.04161 -0.17201 -0.21229 -0.06837 D8 2.17035 -0.00015 -0.03812 -0.17746 -0.21615 1.95421 D9 -2.08120 0.00037 -0.04145 -0.17494 -0.21628 -2.29748 D10 2.47799 -0.00084 -0.01763 -0.13084 -0.14899 2.32901 D11 -1.80249 -0.00099 -0.01958 -0.13320 -0.15290 -1.95540 D12 0.35489 -0.00095 -0.01631 -0.13234 -0.15080 0.20409 D13 -0.69936 0.00016 -0.02969 -0.07283 -0.10375 -0.80310 D14 1.30334 0.00001 -0.03164 -0.07520 -0.10766 1.19568 D15 -2.82246 0.00006 -0.02838 -0.07434 -0.10556 -2.92802 D16 0.84930 0.00030 0.00295 0.04838 0.05184 0.90114 D17 2.88496 0.00020 0.00197 0.04585 0.04908 2.93403 D18 -1.31752 0.00037 0.00371 0.05128 0.05624 -1.26128 D19 -1.26736 -0.00006 0.00383 0.04477 0.04806 -1.21931 D20 0.76829 -0.00016 0.00285 0.04225 0.04530 0.81359 D21 2.84901 0.00001 0.00458 0.04767 0.05246 2.90147 D22 3.00874 -0.00020 0.00645 0.04250 0.04806 3.05680 D23 -1.23879 -0.00030 0.00546 0.03997 0.04529 -1.19349 D24 0.84193 -0.00013 0.00720 0.04540 0.05246 0.89438 D25 -0.80683 0.00014 0.00822 0.05176 0.06024 -0.74659 D26 2.36323 0.00011 0.00029 0.04896 0.04842 2.41165 D27 -2.96659 -0.00001 0.00927 0.05249 0.06280 -2.90379 D28 0.20347 -0.00004 0.00134 0.04970 0.05097 0.25444 D29 1.27311 0.00000 0.00705 0.05271 0.05988 1.33300 D30 -1.84001 -0.00004 -0.00088 0.04991 0.04805 -1.79195 D31 -1.21953 0.00017 0.00822 0.01120 0.02210 -1.19743 D32 3.10021 0.00054 0.01411 0.01902 0.03477 3.13497 D33 -0.01652 -0.00045 0.01059 -0.00795 0.00302 -0.01350 D34 1.95174 0.00012 -0.00004 0.00819 0.00972 1.96146 D35 -0.01171 0.00050 0.00585 0.01601 0.02239 0.01068 D36 -3.12844 -0.00049 0.00233 -0.01096 -0.00936 -3.13780 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.259505 0.001800 NO RMS Displacement 0.056523 0.001200 NO Predicted change in Energy=-3.291624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679900 1.324194 0.447164 2 1 0 -2.048368 2.286611 0.143977 3 1 0 -1.669131 1.137021 1.499724 4 6 0 -1.259351 0.456637 -0.448278 5 1 0 -1.291601 0.737163 -1.488080 6 6 0 -0.726266 -0.940036 -0.208565 7 1 0 -1.211933 -1.606394 -0.915555 8 1 0 0.333011 -0.957877 -0.457913 9 6 0 -0.923081 -1.514562 1.212401 10 1 0 -1.962718 -1.422353 1.503600 11 1 0 -0.689848 -2.576288 1.169524 12 6 0 -0.030037 -0.875617 2.249815 13 1 0 0.990659 -0.712481 1.948357 14 6 0 -0.416062 -0.538271 3.462437 15 1 0 0.258489 -0.091189 4.167860 16 1 0 -1.425255 -0.688893 3.800333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074215 0.000000 3 H 1.069127 1.817534 0.000000 4 C 1.315800 2.078970 2.103700 0.000000 5 H 2.059259 2.374256 3.037991 1.077462 0.000000 6 C 2.542859 3.504781 2.849809 1.514047 2.183978 7 H 3.265630 4.120402 3.683603 2.115820 2.413792 8 H 3.174716 4.069390 3.497072 2.129920 2.563936 9 C 3.035934 4.105693 2.769483 2.599338 3.535346 10 H 2.956275 3.951244 2.576161 2.799135 3.750208 11 H 4.088491 5.152194 3.854437 3.484286 4.289979 12 C 3.287973 4.302081 2.701846 3.250511 4.261979 13 H 3.678792 4.635302 3.270537 3.489018 4.372560 14 C 3.762703 4.653661 2.868628 4.122459 5.186610 15 H 4.427667 5.212212 3.513284 4.890059 5.922719 16 H 3.919325 4.755086 2.947243 4.403460 5.478943 6 7 8 9 10 6 C 0.000000 7 H 1.086158 0.000000 8 H 1.088375 1.736911 0.000000 9 C 1.545303 2.149435 2.162779 0.000000 10 H 2.166322 2.539658 3.055101 1.083579 0.000000 11 H 2.139574 2.358140 2.512776 1.087887 1.750248 12 C 2.555879 3.456947 2.733197 1.510631 2.142665 13 H 2.766212 3.721893 2.506563 2.201673 3.069880 14 C 3.705928 4.576147 4.013269 2.504571 2.647789 15 H 4.565455 5.504462 4.706854 3.486665 3.715379 16 H 4.077122 4.809046 4.614814 2.762481 2.470185 11 12 13 14 15 11 H 0.000000 12 C 2.120062 0.000000 13 H 2.627634 1.076713 0.000000 14 C 3.079923 1.316537 2.074042 0.000000 15 H 4.008127 2.092240 2.418319 1.073556 0.000000 16 H 3.320277 2.094183 3.044177 1.074863 1.824094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415150 1.401115 0.111652 2 1 0 -2.120412 2.211023 0.087282 3 1 0 -0.402421 1.668113 0.326420 4 6 0 -1.804741 0.167576 -0.129036 5 1 0 -2.844129 -0.006982 -0.352924 6 6 0 -0.961535 -1.089924 -0.123061 7 1 0 -1.498509 -1.846755 0.441390 8 1 0 -0.890459 -1.468439 -1.141017 9 6 0 0.459247 -0.959960 0.470615 10 1 0 0.405407 -0.503768 1.452008 11 1 0 0.851216 -1.966444 0.600421 12 6 0 1.413457 -0.191001 -0.412670 13 1 0 1.364686 -0.422737 -1.463018 14 6 0 2.280477 0.699603 0.021344 15 1 0 2.943313 1.217023 -0.646075 16 1 0 2.360778 0.954513 1.062451 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6941623 2.4137653 1.8596174 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.8956136418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688740472 A.U. after 11 cycles Convg = 0.3629D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001183403 0.001607654 -0.000616111 2 1 0.000249916 0.000048387 -0.000063040 3 1 0.000304473 -0.001761186 0.000619441 4 6 -0.000171317 -0.000441212 -0.000945571 5 1 0.000730036 0.000022236 0.000045295 6 6 -0.000458922 0.000039485 0.000860324 7 1 -0.000395966 -0.000145071 -0.000219054 8 1 0.000063882 -0.000115055 0.000137907 9 6 0.000969139 -0.000063763 -0.001286039 10 1 -0.000187584 -0.000123550 0.000154713 11 1 -0.000039131 0.000080018 0.000015144 12 6 -0.000964232 0.000896915 0.000536784 13 1 0.000001597 -0.000083418 0.000031107 14 6 0.001026189 0.000760627 0.000848425 15 1 0.000236650 -0.000899233 0.000154585 16 1 -0.000181327 0.000177166 -0.000273912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761186 RMS 0.000628638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001390973 RMS 0.000366590 Search for a local minimum. Step number 12 out of a maximum of 90 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= -4.82D-04 DEPred=-3.29D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 6.29D-01 DXNew= 5.0332D+00 1.8874D+00 Trust test= 1.47D+00 RLast= 6.29D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00507 0.00991 0.01464 0.01777 Eigenvalues --- 0.01825 0.02470 0.02653 0.03496 0.04455 Eigenvalues --- 0.05066 0.05297 0.05606 0.06207 0.09064 Eigenvalues --- 0.09373 0.09892 0.11331 0.12707 0.12968 Eigenvalues --- 0.13339 0.14439 0.15889 0.16070 0.16134 Eigenvalues --- 0.19506 0.22525 0.27619 0.28254 0.28569 Eigenvalues --- 0.37122 0.37213 0.37221 0.37226 0.37233 Eigenvalues --- 0.37238 0.37271 0.37296 0.37349 0.43300 Eigenvalues --- 0.52394 0.59042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.68198704D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41344 -0.26736 -0.14608 Iteration 1 RMS(Cart)= 0.06787093 RMS(Int)= 0.02250266 Iteration 2 RMS(Cart)= 0.01868722 RMS(Int)= 0.00399991 Iteration 3 RMS(Cart)= 0.00071499 RMS(Int)= 0.00397578 Iteration 4 RMS(Cart)= 0.00000421 RMS(Int)= 0.00397577 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00397577 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02997 -0.00002 -0.00019 0.00001 -0.00018 2.02980 R2 2.02036 0.00139 -0.00035 0.00277 -0.00042 2.01993 R3 2.48650 0.00061 -0.00030 0.00093 -0.00077 2.48573 R4 5.42092 0.00028 0.06970 0.06572 0.13254 5.55346 R5 2.03611 -0.00006 0.00046 -0.00053 -0.00006 2.03605 R6 2.86113 -0.00016 -0.00195 -0.00049 -0.00139 2.85974 R7 2.05254 0.00041 0.00065 0.00134 0.00199 2.05453 R8 2.05673 0.00003 0.00006 -0.00081 -0.00075 2.05598 R9 2.92020 -0.00055 0.00086 -0.00476 -0.00117 2.91903 R10 2.04767 0.00021 -0.00011 0.00037 0.00026 2.04793 R11 2.05581 -0.00009 -0.00006 -0.00066 -0.00072 2.05508 R12 2.85468 0.00064 -0.00123 0.00325 0.00487 2.85955 R13 2.03469 -0.00002 -0.00077 -0.00033 -0.00110 2.03359 R14 2.48789 -0.00014 0.00010 0.00126 0.00383 2.49172 R15 2.02873 -0.00012 0.00011 -0.00094 -0.00083 2.02790 R16 2.03120 0.00006 -0.00027 -0.00001 -0.00028 2.03092 A1 2.02436 0.00043 -0.00158 0.00133 0.00707 2.03143 A2 2.10398 0.00025 -0.00142 0.00165 0.00735 2.11133 A3 2.15476 -0.00069 0.00317 -0.00318 -0.01452 2.14023 A4 2.46584 0.00107 -0.03230 -0.02952 -0.07482 2.39103 A5 2.06634 0.00057 -0.00169 0.00172 0.00508 2.07143 A6 2.23066 -0.00064 0.00665 -0.00434 -0.00812 2.22254 A7 1.98614 0.00007 -0.00481 0.00266 0.00301 1.98915 A8 1.88121 -0.00025 -0.00066 0.00105 0.00274 1.88394 A9 1.89814 -0.00003 -0.00319 -0.00407 -0.00618 1.89196 A10 2.03053 0.00053 0.00565 -0.00001 0.00009 2.03062 A11 1.85043 0.00015 -0.00083 0.00251 0.00100 1.85143 A12 1.88967 -0.00001 -0.00268 0.00578 0.00623 1.89590 A13 1.90554 -0.00041 0.00120 -0.00481 -0.00364 1.90190 A14 1.91524 -0.00004 -0.00050 0.00259 0.00379 1.91904 A15 1.87476 -0.00024 -0.00367 0.00217 0.00065 1.87541 A16 1.98116 0.00067 0.00007 0.00111 -0.00566 1.97550 A17 1.87479 0.00003 0.00043 -0.00221 -0.00266 1.87213 A18 1.92480 -0.00030 -0.00153 -0.00187 -0.00194 1.92286 A19 1.88927 -0.00015 0.00528 -0.00194 0.00603 1.89530 A20 2.01776 -0.00030 0.00489 -0.00047 0.00217 2.01993 A21 2.17436 0.00059 -0.00653 0.00248 0.00035 2.17471 A22 2.09095 -0.00029 0.00195 -0.00222 -0.00255 2.08840 A23 1.21059 -0.00069 -0.00143 -0.02785 -0.03759 1.17300 A24 2.07241 0.00088 -0.00716 0.02850 0.02639 2.09880 A25 1.45735 -0.00008 -0.00440 -0.00418 -0.00708 1.45026 A26 2.12669 0.00020 0.00029 -0.00127 -0.00051 2.12618 A27 2.12815 -0.00035 -0.00131 -0.00429 -0.00637 2.12178 A28 2.02833 0.00014 0.00119 0.00553 0.00650 2.03483 D1 -2.77207 0.00041 0.11731 0.15918 0.26824 -2.50383 D2 0.35537 0.00000 0.12490 0.14347 0.26136 0.61673 D3 0.00311 0.00008 -0.00189 0.00173 -0.00320 -0.00009 D4 -3.12862 -0.00012 0.00891 -0.00389 0.00003 -3.12859 D5 -3.12371 0.00050 -0.00981 0.01814 0.00400 -3.11971 D6 0.02774 0.00030 0.00098 0.01252 0.00724 0.03498 D7 -0.06837 -0.00016 -0.11648 -0.13628 -0.24939 -0.31775 D8 1.95421 -0.00035 -0.11566 -0.15398 -0.27100 1.68320 D9 -2.29748 -0.00010 -0.11802 -0.14581 -0.26353 -2.56101 D10 2.32901 0.00001 -0.07376 -0.09617 -0.17020 2.15881 D11 -1.95540 0.00005 -0.07672 -0.09475 -0.17075 -2.12615 D12 0.20409 -0.00014 -0.07360 -0.10454 -0.18058 0.02351 D13 -0.80310 -0.00018 -0.06338 -0.10157 -0.16710 -0.97021 D14 1.19568 -0.00015 -0.06635 -0.10015 -0.16766 1.02802 D15 -2.92802 -0.00034 -0.06322 -0.10994 -0.17749 -3.10551 D16 0.90114 0.00011 0.02347 0.04604 0.07060 0.97174 D17 2.93403 -0.00001 0.02165 0.04599 0.06981 3.00385 D18 -1.26128 0.00005 0.02581 0.04570 0.07433 -1.18694 D19 -1.21931 0.00008 0.02251 0.04015 0.06202 -1.15728 D20 0.81359 -0.00004 0.02069 0.04010 0.06124 0.87483 D21 2.90147 0.00001 0.02485 0.03981 0.06576 2.96723 D22 3.05680 0.00012 0.02432 0.03660 0.05943 3.11622 D23 -1.19349 0.00000 0.02250 0.03655 0.05864 -1.13485 D24 0.89438 0.00006 0.02665 0.03627 0.06316 0.95755 D25 -0.74659 0.00000 0.03058 0.03716 0.06797 -0.67862 D26 2.41165 0.00021 0.02022 0.05195 0.07014 2.48178 D27 -2.90379 -0.00021 0.03236 0.03439 0.06859 -2.83520 D28 0.25444 0.00000 0.02200 0.04917 0.07076 0.32520 D29 1.33300 0.00001 0.02962 0.03924 0.06937 1.40236 D30 -1.79195 0.00022 0.01926 0.05403 0.07154 -1.72042 D31 -1.19743 0.00013 0.01481 0.00220 0.02248 -1.17495 D32 3.13497 -0.00052 0.02411 -0.01741 0.01008 -3.13813 D33 -0.01350 -0.00032 0.00856 -0.02362 -0.01450 -0.02800 D34 1.96146 0.00035 0.00399 0.01755 0.02469 1.98614 D35 0.01068 -0.00030 0.01329 -0.00206 0.01229 0.02296 D36 -3.13780 -0.00010 -0.00226 -0.00827 -0.01230 3.13309 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.379370 0.001800 NO RMS Displacement 0.076230 0.001200 NO Predicted change in Energy=-1.317677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713468 1.300040 0.437956 2 1 0 -2.012907 2.292115 0.155360 3 1 0 -1.835374 1.042254 1.468120 4 6 0 -1.203705 0.469389 -0.445455 5 1 0 -1.090847 0.802728 -1.463788 6 6 0 -0.750987 -0.955496 -0.211234 7 1 0 -1.292393 -1.596815 -0.902328 8 1 0 0.298398 -1.032334 -0.487980 9 6 0 -0.934498 -1.506575 1.220086 10 1 0 -1.971205 -1.413976 1.521923 11 1 0 -0.699652 -2.568086 1.193496 12 6 0 -0.033612 -0.838422 2.235847 13 1 0 0.963910 -0.614493 1.899901 14 6 0 -0.386785 -0.545845 3.472082 15 1 0 0.288637 -0.067920 4.155434 16 1 0 -1.376904 -0.748898 3.837382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074122 0.000000 3 H 1.068903 1.821266 0.000000 4 C 1.315391 2.082815 2.094982 0.000000 5 H 2.061941 2.385394 3.034432 1.077429 0.000000 6 C 2.536781 3.503400 2.826151 1.513311 2.185348 7 H 3.219539 4.094096 3.588668 2.117970 2.472583 8 H 3.216353 4.099753 3.561351 2.124451 2.499931 9 C 3.015893 4.089823 2.714706 2.598256 3.544080 10 H 2.933819 3.950233 2.460571 2.829611 3.821423 11 H 4.069528 5.140420 3.794712 3.488049 4.310056 12 C 3.259961 4.248093 2.715270 3.204508 4.183111 13 H 3.601538 4.511456 3.281347 3.372544 4.188669 14 C 3.791213 4.658211 2.938763 4.128578 5.164994 15 H 4.438398 5.183383 3.600772 4.866617 5.851209 16 H 3.983406 4.817629 3.005299 4.456110 5.530983 6 7 8 9 10 6 C 0.000000 7 H 1.087209 0.000000 8 H 1.087980 1.738086 0.000000 9 C 1.544682 2.154269 2.159265 0.000000 10 H 2.168633 2.524126 3.055562 1.083717 0.000000 11 H 2.139240 2.384783 2.486363 1.087504 1.748337 12 C 2.552751 3.465233 2.750830 1.513207 2.143646 13 H 2.741176 3.729390 2.513856 2.204974 3.065443 14 C 3.723879 4.589131 4.048239 2.508879 2.658412 15 H 4.575631 5.515264 4.742518 3.490280 3.722114 16 H 4.101920 4.815699 4.647121 2.760441 2.481304 11 12 13 14 15 11 H 0.000000 12 C 2.126463 0.000000 13 H 2.661386 1.076129 0.000000 14 C 3.062564 1.318563 2.073847 0.000000 15 H 4.000078 2.093401 2.417056 1.073116 0.000000 16 H 3.279977 2.092214 3.041596 1.074714 1.827270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413588 1.392763 0.163400 2 1 0 -2.086200 2.225547 0.075067 3 1 0 -0.430404 1.611941 0.520982 4 6 0 -1.790015 0.179481 -0.177923 5 1 0 -2.790668 0.033912 -0.549885 6 6 0 -0.972561 -1.091589 -0.098795 7 1 0 -1.522773 -1.806407 0.508102 8 1 0 -0.913597 -1.524595 -1.095154 9 6 0 0.455298 -0.953788 0.474157 10 1 0 0.416992 -0.499780 1.457443 11 1 0 0.855547 -1.957418 0.597417 12 6 0 1.385615 -0.170574 -0.426332 13 1 0 1.274985 -0.349776 -1.481653 14 6 0 2.305100 0.673233 -0.000722 15 1 0 2.939951 1.208477 -0.680468 16 1 0 2.437071 0.880945 1.045438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7178210 2.4068530 1.8695139 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 221.0356221541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688999930 A.U. after 12 cycles Convg = 0.7774D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192232 0.000829120 -0.000452129 2 1 0.000041518 -0.000296698 0.000069005 3 1 -0.000432062 -0.000311916 0.001214983 4 6 -0.000268040 -0.000175195 -0.001171117 5 1 0.000212021 -0.000277664 0.000031241 6 6 0.000161830 0.000247488 0.000582434 7 1 -0.000124725 -0.000138262 0.000152026 8 1 0.000218205 -0.000401317 0.000193510 9 6 0.000752487 0.000901293 -0.001252344 10 1 -0.000260989 -0.000205362 0.000146772 11 1 0.000195678 0.000053880 0.000087864 12 6 -0.001265840 0.000122000 0.003036778 13 1 0.000265772 -0.000210827 -0.000308087 14 6 0.000279722 0.001437024 -0.003759307 15 1 0.000357436 -0.001438653 0.000641635 16 1 0.000059218 -0.000134911 0.000786737 ------------------------------------------------------------------- Cartesian Forces: Max 0.003759307 RMS 0.000899231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002438486 RMS 0.000467101 Search for a local minimum. Step number 13 out of a maximum of 90 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 DE= -2.59D-04 DEPred=-1.32D-04 R= 1.97D+00 SS= 1.41D+00 RLast= 7.87D-01 DXNew= 5.0332D+00 2.3602D+00 Trust test= 1.97D+00 RLast= 7.87D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00084 0.00505 0.01015 0.01481 0.01736 Eigenvalues --- 0.01840 0.02461 0.02768 0.03480 0.04386 Eigenvalues --- 0.04963 0.05358 0.05524 0.06172 0.08972 Eigenvalues --- 0.09434 0.09861 0.11585 0.12403 0.13105 Eigenvalues --- 0.13364 0.14698 0.15905 0.16083 0.16232 Eigenvalues --- 0.19446 0.22876 0.27537 0.28106 0.28599 Eigenvalues --- 0.37094 0.37207 0.37221 0.37232 0.37237 Eigenvalues --- 0.37244 0.37264 0.37339 0.37349 0.43181 Eigenvalues --- 0.53355 0.59016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.74739748D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98921 -0.19977 0.16652 0.04404 Iteration 1 RMS(Cart)= 0.00959859 RMS(Int)= 0.00171417 Iteration 2 RMS(Cart)= 0.00011275 RMS(Int)= 0.00171164 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00171164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02980 -0.00030 0.00011 -0.00089 -0.00078 2.02902 R2 2.01993 0.00132 0.00013 0.00308 0.00440 2.02433 R3 2.48573 0.00096 0.00013 0.00178 0.00250 2.48823 R4 5.55346 0.00009 -0.03229 0.03134 0.00027 5.55373 R5 2.03605 -0.00009 -0.00018 -0.00024 -0.00042 2.03563 R6 2.85974 0.00005 0.00089 -0.00043 0.00002 2.85976 R7 2.05453 0.00005 -0.00033 0.00035 0.00002 2.05455 R8 2.05598 0.00019 0.00004 0.00028 0.00032 2.05631 R9 2.91903 -0.00081 -0.00035 -0.00282 -0.00429 2.91474 R10 2.04793 0.00027 0.00006 0.00061 0.00067 2.04860 R11 2.05508 -0.00001 0.00007 -0.00015 -0.00008 2.05500 R12 2.85955 -0.00023 0.00042 -0.00141 -0.00225 2.85730 R13 2.03359 0.00030 0.00038 0.00050 0.00088 2.03447 R14 2.49172 -0.00244 -0.00015 -0.00412 -0.00529 2.48643 R15 2.02790 -0.00001 -0.00002 -0.00009 -0.00011 2.02779 R16 2.03092 0.00024 0.00014 0.00048 0.00062 2.03153 A1 2.03143 0.00003 0.00043 0.00022 -0.00246 2.02897 A2 2.11133 0.00002 0.00044 0.00030 -0.00228 2.10905 A3 2.14023 -0.00006 -0.00097 -0.00043 0.00474 2.14497 A4 2.39103 -0.00036 0.01520 -0.01670 0.00413 2.39516 A5 2.07143 0.00055 0.00057 0.00299 0.00142 2.07285 A6 2.22254 -0.00045 -0.00253 -0.00227 -0.00033 2.22221 A7 1.98915 -0.00010 0.00187 -0.00077 -0.00108 1.98807 A8 1.88394 -0.00005 0.00013 0.00032 -0.00055 1.88339 A9 1.89196 0.00032 0.00179 0.00235 0.00365 1.89561 A10 2.03062 0.00026 -0.00240 0.00075 0.00072 2.03134 A11 1.85143 0.00009 0.00022 0.00072 0.00122 1.85265 A12 1.89590 -0.00024 0.00101 -0.00331 -0.00370 1.89220 A13 1.90190 -0.00037 -0.00054 -0.00079 -0.00128 1.90063 A14 1.91904 -0.00008 0.00011 0.00235 0.00169 1.92073 A15 1.87541 -0.00022 0.00152 -0.00174 -0.00117 1.87423 A16 1.97550 0.00077 0.00003 0.00165 0.00471 1.98021 A17 1.87213 0.00007 -0.00010 -0.00091 -0.00062 1.87151 A18 1.92286 -0.00016 0.00078 0.00060 0.00069 1.92355 A19 1.89530 -0.00043 -0.00237 -0.00222 -0.00576 1.88954 A20 2.01993 -0.00067 -0.00232 -0.00222 -0.00362 2.01631 A21 2.17471 0.00073 0.00299 0.00216 0.00327 2.17798 A22 2.08840 -0.00006 -0.00079 -0.00004 0.00012 2.08851 A23 1.17300 0.00013 0.00190 -0.00428 0.00122 1.17422 A24 2.09880 0.00104 0.00232 0.01602 0.01615 2.11495 A25 1.45026 0.00017 0.00220 -0.00029 0.00126 1.45152 A26 2.12618 -0.00003 -0.00014 -0.00226 -0.00262 2.12356 A27 2.12178 0.00051 0.00094 0.00353 0.00480 2.12657 A28 2.03483 -0.00044 -0.00087 -0.00099 -0.00183 2.03300 D1 -2.50383 -0.00029 -0.05563 0.02272 -0.02927 -2.53310 D2 0.61673 -0.00037 -0.05995 0.02778 -0.02912 0.58761 D3 -0.00009 -0.00003 0.00152 -0.00003 0.00285 0.00275 D4 -3.12859 -0.00016 -0.00581 0.00550 0.00188 -3.12671 D5 -3.11971 0.00006 0.00603 -0.00532 0.00269 -3.11703 D6 0.03498 -0.00007 -0.00130 0.00022 0.00172 0.03670 D7 -0.31775 0.00007 0.05605 -0.02774 0.02705 -0.29071 D8 1.68320 -0.00011 0.05636 -0.03543 0.02145 1.70465 D9 -2.56101 -0.00036 0.05700 -0.03422 0.02274 -2.53827 D10 2.15881 -0.00007 0.03687 -0.02706 0.00995 2.16876 D11 -2.12615 0.00017 0.03811 -0.02487 0.01296 -2.11319 D12 0.02351 0.00011 0.03709 -0.02348 0.01475 0.03826 D13 -0.97021 -0.00020 0.02982 -0.02177 0.00901 -0.96120 D14 1.02802 0.00004 0.03106 -0.01958 0.01202 1.04003 D15 -3.10551 -0.00002 0.03004 -0.01819 0.01380 -3.09170 D16 0.97174 -0.00003 -0.01229 0.01080 -0.00197 0.96977 D17 3.00385 -0.00010 -0.01150 0.00998 -0.00247 3.00138 D18 -1.18694 -0.00032 -0.01341 0.00704 -0.00758 -1.19452 D19 -1.15728 0.00006 -0.01159 0.01248 0.00118 -1.15610 D20 0.87483 -0.00002 -0.01079 0.01166 0.00068 0.87551 D21 2.96723 -0.00023 -0.01271 0.00872 -0.00444 2.96279 D22 3.11622 0.00028 -0.01210 0.01383 0.00239 3.11862 D23 -1.13485 0.00020 -0.01131 0.01302 0.00189 -1.13296 D24 0.95755 -0.00001 -0.01322 0.01008 -0.00323 0.95432 D25 -0.67862 0.00006 -0.01513 0.00318 -0.01205 -0.69067 D26 2.48178 0.00023 -0.01101 0.00914 -0.00101 2.48077 D27 -2.83520 -0.00028 -0.01589 -0.00155 -0.01823 -2.85343 D28 0.32520 -0.00011 -0.01178 0.00442 -0.00719 0.31801 D29 1.40236 -0.00003 -0.01482 0.00051 -0.01451 1.38785 D30 -1.72042 0.00015 -0.01071 0.00648 -0.00347 -1.72389 D31 -1.17495 0.00028 -0.00661 0.00524 -0.00367 -1.17862 D32 -3.13813 -0.00103 -0.01036 -0.01220 -0.02402 3.12103 D33 -0.02800 0.00026 -0.00268 -0.00147 -0.00440 -0.03241 D34 1.98614 0.00047 -0.00230 0.01144 0.00783 1.99398 D35 0.02296 -0.00085 -0.00606 -0.00600 -0.01252 0.01044 D36 3.13309 0.00044 0.00162 0.00474 0.00710 3.14019 Item Value Threshold Converged? Maximum Force 0.002438 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.042896 0.001800 NO RMS Displacement 0.009617 0.001200 NO Predicted change in Energy=-4.573659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714167 1.303921 0.434396 2 1 0 -2.021567 2.291461 0.146089 3 1 0 -1.825213 1.056766 1.470791 4 6 0 -1.209372 0.469015 -0.449825 5 1 0 -1.106973 0.795242 -1.471326 6 6 0 -0.748244 -0.952380 -0.210785 7 1 0 -1.286753 -1.598856 -0.899350 8 1 0 0.302327 -1.027266 -0.484218 9 6 0 -0.932796 -1.501694 1.218631 10 1 0 -1.970720 -1.414490 1.519172 11 1 0 -0.692957 -2.562060 1.192728 12 6 0 -0.035960 -0.837834 2.239006 13 1 0 0.966293 -0.626075 1.907790 14 6 0 -0.389456 -0.546173 3.472378 15 1 0 0.295033 -0.090620 4.161872 16 1 0 -1.380869 -0.741290 3.839452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073710 0.000000 3 H 1.071229 1.821501 0.000000 4 C 1.316712 2.082327 2.100828 0.000000 5 H 2.063787 2.385621 3.039789 1.077207 0.000000 6 C 2.537747 3.503030 2.832707 1.513322 2.184453 7 H 3.222991 4.094809 3.599977 2.117581 2.468032 8 H 3.216291 4.100210 3.562538 2.127269 2.506400 9 C 3.016130 4.089474 2.721343 2.596909 3.541486 10 H 2.938080 3.952470 2.476008 2.829168 3.817336 11 H 4.069858 5.139779 3.802002 3.485983 4.305818 12 C 3.264983 4.256223 2.716817 3.211630 4.192919 13 H 3.616716 4.532429 3.288681 3.389850 4.211531 14 C 3.795661 4.666922 2.938905 4.133588 5.172469 15 H 4.458218 5.212242 3.613012 4.883050 5.872248 16 H 3.986023 4.821722 3.006826 4.460061 5.535369 6 7 8 9 10 6 C 0.000000 7 H 1.087219 0.000000 8 H 1.088151 1.739030 0.000000 9 C 1.542412 2.149551 2.156457 0.000000 10 H 2.168120 2.520129 3.054547 1.084073 0.000000 11 H 2.136346 2.378476 2.481598 1.087460 1.748188 12 C 2.553810 3.463079 2.750686 1.512016 2.143359 13 H 2.744898 3.728613 2.514658 2.201860 3.065724 14 C 3.722824 4.585334 4.045327 2.507512 2.658831 15 H 4.577246 5.512966 4.739569 3.487315 3.724263 16 H 4.104777 4.816692 4.648554 2.765445 2.486930 11 12 13 14 15 11 H 0.000000 12 C 2.121154 0.000000 13 H 2.648105 1.076595 0.000000 14 C 3.058221 1.315763 2.071805 0.000000 15 H 3.987475 2.089330 2.412092 1.073060 0.000000 16 H 3.285358 2.092732 3.042000 1.075041 1.826465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418697 1.392834 0.156940 2 1 0 -2.097899 2.220241 0.073672 3 1 0 -0.431006 1.623440 0.501641 4 6 0 -1.794279 0.175209 -0.174813 5 1 0 -2.797845 0.022392 -0.535196 6 6 0 -0.970087 -1.091748 -0.099503 7 1 0 -1.515013 -1.809447 0.508781 8 1 0 -0.907542 -1.525070 -1.095692 9 6 0 0.454748 -0.949569 0.473790 10 1 0 0.415826 -0.497469 1.458323 11 1 0 0.857584 -1.952304 0.595500 12 6 0 1.389190 -0.169136 -0.422833 13 1 0 1.288946 -0.361748 -1.477304 14 6 0 2.305214 0.675109 0.000704 15 1 0 2.955424 1.189460 -0.680564 16 1 0 2.434999 0.894303 1.045128 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7318003 2.4014883 1.8660615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 221.0206268010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689064294 A.U. after 10 cycles Convg = 0.4005D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182962 -0.000271318 -0.000272222 2 1 0.000016942 0.000101628 0.000002642 3 1 -0.000099619 -0.000470290 -0.000674105 4 6 -0.000484438 0.000342634 0.000542845 5 1 0.000019508 0.000007155 -0.000002042 6 6 0.000012065 0.000250195 0.000189766 7 1 0.000076779 0.000007882 -0.000165927 8 1 0.000033536 -0.000079067 -0.000091241 9 6 -0.000095385 0.000398902 -0.000108933 10 1 -0.000100544 -0.000084552 -0.000016613 11 1 -0.000003367 -0.000170740 0.000004443 12 6 0.000336041 -0.000637813 -0.000520989 13 1 0.000082881 -0.000065332 -0.000086951 14 6 -0.000113187 0.001191662 0.000367018 15 1 0.000009614 -0.000526653 0.000567336 16 1 0.000126213 0.000005706 0.000264972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191662 RMS 0.000321526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000939681 RMS 0.000208467 Search for a local minimum. Step number 14 out of a maximum of 90 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 13 14 DE= -6.44D-05 DEPred=-4.57D-05 R= 1.41D+00 SS= 1.41D+00 RLast= 8.14D-02 DXNew= 5.0332D+00 2.4413D-01 Trust test= 1.41D+00 RLast= 8.14D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00086 0.00515 0.01022 0.01508 0.01675 Eigenvalues --- 0.01843 0.02455 0.02584 0.03468 0.03958 Eigenvalues --- 0.04402 0.05099 0.05420 0.05827 0.08903 Eigenvalues --- 0.09399 0.09874 0.11313 0.12564 0.12715 Eigenvalues --- 0.13420 0.14308 0.15946 0.16070 0.16305 Eigenvalues --- 0.19451 0.22807 0.27876 0.27993 0.28614 Eigenvalues --- 0.37017 0.37193 0.37223 0.37234 0.37237 Eigenvalues --- 0.37254 0.37292 0.37342 0.37430 0.42960 Eigenvalues --- 0.57359 0.61893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.14898613D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13012 0.04005 -0.27590 0.10373 0.00200 Iteration 1 RMS(Cart)= 0.01143699 RMS(Int)= 0.00030163 Iteration 2 RMS(Cart)= 0.00021177 RMS(Int)= 0.00020041 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00020041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02902 0.00009 -0.00007 -0.00003 -0.00010 2.02892 R2 2.02433 -0.00022 0.00052 -0.00088 -0.00022 2.02411 R3 2.48823 -0.00082 0.00024 -0.00117 -0.00087 2.48736 R4 5.55373 0.00030 0.01017 0.02061 0.03092 5.58464 R5 2.03563 0.00001 -0.00012 -0.00008 -0.00020 2.03542 R6 2.85976 -0.00010 0.00012 -0.00096 -0.00088 2.85888 R7 2.05455 0.00006 0.00020 0.00020 0.00040 2.05495 R8 2.05631 0.00006 -0.00002 0.00019 0.00017 2.05647 R9 2.91474 0.00009 -0.00089 -0.00014 -0.00116 2.91358 R10 2.04860 0.00008 0.00017 0.00033 0.00049 2.04909 R11 2.05500 0.00017 -0.00008 0.00043 0.00035 2.05535 R12 2.85730 0.00019 0.00067 0.00018 0.00071 2.85801 R13 2.03447 0.00009 0.00010 0.00040 0.00049 2.03496 R14 2.48643 0.00094 -0.00013 0.00096 0.00071 2.48714 R15 2.02779 0.00015 -0.00015 0.00043 0.00028 2.02807 R16 2.03153 -0.00003 0.00010 0.00001 0.00012 2.03165 A1 2.02897 -0.00001 0.00094 0.00052 0.00111 2.03008 A2 2.10905 0.00003 0.00108 0.00105 0.00179 2.11084 A3 2.14497 -0.00002 -0.00210 -0.00149 -0.00288 2.14210 A4 2.39516 0.00048 -0.00633 -0.00702 -0.01280 2.38236 A5 2.07285 0.00001 0.00120 0.00121 0.00219 2.07503 A6 2.22221 -0.00001 -0.00222 -0.00201 -0.00369 2.21852 A7 1.98807 0.00000 0.00097 0.00076 0.00150 1.98958 A8 1.88339 -0.00010 0.00035 -0.00021 0.00003 1.88342 A9 1.89561 0.00011 0.00035 0.00095 0.00124 1.89685 A10 2.03134 -0.00009 -0.00078 -0.00048 -0.00097 2.03036 A11 1.85265 -0.00009 0.00031 -0.00099 -0.00064 1.85201 A12 1.89220 0.00011 0.00093 -0.00031 0.00044 1.89264 A13 1.90063 0.00005 -0.00105 0.00094 -0.00009 1.90053 A14 1.92073 -0.00012 0.00088 0.00099 0.00175 1.92248 A15 1.87423 0.00005 0.00050 -0.00071 -0.00034 1.87390 A16 1.98021 0.00011 -0.00037 -0.00033 -0.00027 1.97993 A17 1.87151 -0.00002 -0.00054 -0.00094 -0.00143 1.87008 A18 1.92355 0.00008 0.00013 0.00144 0.00146 1.92500 A19 1.88954 -0.00011 -0.00063 -0.00059 -0.00137 1.88817 A20 2.01631 -0.00010 -0.00112 -0.00176 -0.00273 2.01358 A21 2.17798 0.00003 0.00177 0.00218 0.00363 2.18161 A22 2.08851 0.00007 -0.00071 -0.00037 -0.00093 2.08758 A23 1.17422 -0.00029 -0.00498 -0.00121 -0.00576 1.16846 A24 2.11495 0.00063 0.00721 0.01229 0.01919 2.13415 A25 1.45152 0.00008 -0.00005 -0.00224 -0.00232 1.44921 A26 2.12356 0.00034 -0.00050 0.00075 0.00035 2.12391 A27 2.12657 -0.00001 0.00011 0.00226 0.00233 2.12891 A28 2.03300 -0.00033 0.00034 -0.00293 -0.00263 2.03037 D1 -2.53310 0.00015 0.02000 0.01521 0.03561 -2.49749 D2 0.58761 0.00009 0.01629 0.02021 0.03680 0.62441 D3 0.00275 0.00002 0.00092 -0.00138 -0.00030 0.00245 D4 -3.12671 0.00003 -0.00351 0.00295 -0.00033 -3.12704 D5 -3.11703 0.00009 0.00479 -0.00659 -0.00153 -3.11856 D6 0.03670 0.00010 0.00037 -0.00226 -0.00156 0.03514 D7 -0.29071 -0.00013 -0.01608 -0.02380 -0.04002 -0.33072 D8 1.70465 0.00002 -0.02011 -0.02577 -0.04597 1.65868 D9 -2.53827 -0.00021 -0.01863 -0.02851 -0.04715 -2.58542 D10 2.16876 0.00006 -0.01175 -0.00846 -0.02018 2.14858 D11 -2.11319 -0.00004 -0.01102 -0.00924 -0.02029 -2.13348 D12 0.03826 0.00005 -0.01271 -0.00756 -0.02011 0.01814 D13 -0.96120 0.00006 -0.01601 -0.00432 -0.02021 -0.98141 D14 1.04003 -0.00004 -0.01529 -0.00510 -0.02032 1.01971 D15 -3.09170 0.00006 -0.01698 -0.00342 -0.02015 -3.11185 D16 0.96977 -0.00007 0.00625 -0.00361 0.00259 0.97236 D17 3.00138 -0.00014 0.00635 -0.00460 0.00163 3.00301 D18 -1.19452 -0.00017 0.00568 -0.00602 -0.00047 -1.19500 D19 -1.15610 0.00003 0.00559 -0.00275 0.00288 -1.15322 D20 0.87551 -0.00004 0.00569 -0.00375 0.00192 0.87743 D21 2.96279 -0.00007 0.00502 -0.00516 -0.00018 2.96261 D22 3.11862 0.00005 0.00528 -0.00191 0.00346 3.12207 D23 -1.13296 -0.00002 0.00538 -0.00291 0.00249 -1.13047 D24 0.95432 -0.00005 0.00471 -0.00432 0.00039 0.95471 D25 -0.69067 -0.00007 0.00355 0.00382 0.00735 -0.68332 D26 2.48077 -0.00013 0.00668 0.00177 0.00854 2.48932 D27 -2.85343 -0.00006 0.00257 0.00165 0.00413 -2.84931 D28 0.31801 -0.00012 0.00570 -0.00040 0.00532 0.32333 D29 1.38785 -0.00001 0.00352 0.00233 0.00583 1.39368 D30 -1.72389 -0.00008 0.00665 0.00028 0.00702 -1.71686 D31 -1.17862 0.00028 0.00093 0.01133 0.01201 -1.16661 D32 3.12103 -0.00027 -0.00522 -0.00256 -0.00796 3.11307 D33 -0.03241 0.00015 -0.00346 0.00548 0.00197 -0.03044 D34 1.99398 0.00021 0.00419 0.00922 0.01328 2.00725 D35 0.01044 -0.00033 -0.00196 -0.00467 -0.00669 0.00375 D36 3.14019 0.00008 -0.00020 0.00336 0.00323 -3.13976 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.053062 0.001800 NO RMS Displacement 0.011492 0.001200 NO Predicted change in Energy=-2.375581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723026 1.298911 0.429525 2 1 0 -2.024827 2.289404 0.145664 3 1 0 -1.853292 1.040041 1.460688 4 6 0 -1.202681 0.471271 -0.451825 5 1 0 -1.080422 0.803722 -1.469012 6 6 0 -0.748407 -0.951499 -0.210803 7 1 0 -1.289543 -1.596493 -0.899034 8 1 0 0.302024 -1.032906 -0.483251 9 6 0 -0.937006 -1.496685 1.219003 10 1 0 -1.975129 -1.406976 1.519060 11 1 0 -0.700548 -2.558055 1.195561 12 6 0 -0.037165 -0.835076 2.238752 13 1 0 0.963904 -0.623983 1.902719 14 6 0 -0.382774 -0.545202 3.475178 15 1 0 0.308323 -0.097719 4.163594 16 1 0 -1.370824 -0.741089 3.850983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073657 0.000000 3 H 1.071111 1.821982 0.000000 4 C 1.316254 2.082913 2.098690 0.000000 5 H 2.064605 2.388793 3.039131 1.077099 0.000000 6 C 2.534609 3.501395 2.825046 1.512855 2.184978 7 H 3.215017 4.090505 3.582933 2.117354 2.475811 8 H 3.220459 4.104573 3.566707 2.127833 2.501217 9 C 3.009395 4.082877 2.707946 2.595207 3.540885 10 H 2.927877 3.943591 2.450744 2.829995 3.823122 11 H 4.063060 5.133601 3.787534 3.484657 4.306484 12 C 3.266394 4.253727 2.723925 3.210011 4.185876 13 H 3.617653 4.528529 3.301660 3.381944 4.193588 14 C 3.804343 4.670867 2.955265 4.138456 5.172169 15 H 4.474397 5.223573 3.643183 4.889680 5.870900 16 H 3.999002 4.831252 3.019721 4.473504 5.547353 6 7 8 9 10 6 C 0.000000 7 H 1.087431 0.000000 8 H 1.088238 1.738848 0.000000 9 C 1.541798 2.149493 2.155912 0.000000 10 H 2.169039 2.520540 3.055258 1.084334 0.000000 11 H 2.135690 2.378833 2.479848 1.087644 1.747625 12 C 2.553378 3.463222 2.750179 1.512392 2.144931 13 H 2.739754 3.724731 2.509613 2.200576 3.065646 14 C 3.726288 4.589245 4.046723 2.510542 2.665455 15 H 4.580499 5.516312 4.740020 3.489781 3.731202 16 H 4.114581 4.827109 4.655015 2.772444 2.499291 11 12 13 14 15 11 H 0.000000 12 C 2.120609 0.000000 13 H 2.647850 1.076855 0.000000 14 C 3.057649 1.316139 2.071804 0.000000 15 H 3.985009 2.089994 2.412114 1.073207 0.000000 16 H 3.286625 2.094461 3.043090 1.075102 1.825154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421858 1.389832 0.162267 2 1 0 -2.095681 2.220742 0.071216 3 1 0 -0.440117 1.612519 0.528155 4 6 0 -1.794068 0.175591 -0.183572 5 1 0 -2.790387 0.025312 -0.564238 6 6 0 -0.970763 -1.090718 -0.097789 7 1 0 -1.517739 -1.804487 0.513651 8 1 0 -0.904852 -1.531555 -1.090553 9 6 0 0.451649 -0.943900 0.478690 10 1 0 0.411112 -0.487582 1.461497 11 1 0 0.855067 -1.945814 0.606715 12 6 0 1.388512 -0.169286 -0.421083 13 1 0 1.284413 -0.366324 -1.474627 14 6 0 2.310539 0.672705 -0.004982 15 1 0 2.965300 1.175785 -0.690527 16 1 0 2.448817 0.896062 1.037531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465695 2.3949182 1.8658197 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 221.0175342006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689097296 A.U. after 10 cycles Convg = 0.5173D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037395 -0.000008618 -0.000110532 2 1 -0.000012250 0.000075417 0.000006682 3 1 -0.000096657 -0.000147807 -0.000459564 4 6 -0.000148702 0.000191473 0.000383171 5 1 -0.000031858 0.000052355 -0.000019646 6 6 -0.000030809 -0.000025355 -0.000242529 7 1 0.000119080 0.000006809 -0.000095654 8 1 -0.000048203 0.000046881 -0.000017194 9 6 -0.000264935 -0.000008819 0.000500613 10 1 0.000082071 0.000020077 -0.000074440 11 1 -0.000015181 -0.000085834 -0.000001813 12 6 0.000497844 -0.000291245 -0.000386840 13 1 -0.000018677 -0.000070326 0.000086021 14 6 0.000015813 0.000372024 0.000306053 15 1 -0.000010024 -0.000210036 0.000224669 16 1 -0.000000117 0.000083006 -0.000098997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500613 RMS 0.000190404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000378738 RMS 0.000120291 Search for a local minimum. Step number 15 out of a maximum of 90 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 13 14 15 DE= -3.30D-05 DEPred=-2.38D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0332D+00 3.4683D-01 Trust test= 1.39D+00 RLast= 1.16D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00092 0.00454 0.00885 0.01350 0.01656 Eigenvalues --- 0.01839 0.02328 0.02470 0.03479 0.03784 Eigenvalues --- 0.04432 0.05085 0.05407 0.05869 0.08819 Eigenvalues --- 0.09350 0.09966 0.11012 0.12606 0.12666 Eigenvalues --- 0.13476 0.14611 0.15945 0.16113 0.16350 Eigenvalues --- 0.20202 0.22923 0.27930 0.28613 0.29612 Eigenvalues --- 0.37122 0.37208 0.37222 0.37237 0.37248 Eigenvalues --- 0.37264 0.37280 0.37390 0.37682 0.43084 Eigenvalues --- 0.57410 0.61317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.72498658D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69362 -0.76874 0.00100 0.06357 0.01056 Iteration 1 RMS(Cart)= 0.00745411 RMS(Int)= 0.00024111 Iteration 2 RMS(Cart)= 0.00003598 RMS(Int)= 0.00023858 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023858 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02892 0.00007 0.00001 0.00004 0.00004 2.02896 R2 2.02411 -0.00022 -0.00045 -0.00004 -0.00032 2.02379 R3 2.48736 -0.00033 -0.00073 0.00017 -0.00046 2.48690 R4 5.58464 0.00026 0.01039 0.01000 0.02054 5.60519 R5 2.03542 0.00003 -0.00011 0.00009 -0.00002 2.03540 R6 2.85888 0.00017 -0.00048 0.00079 0.00027 2.85915 R7 2.05495 0.00000 0.00012 0.00007 0.00018 2.05513 R8 2.05647 -0.00005 0.00015 -0.00020 -0.00005 2.05643 R9 2.91358 0.00038 -0.00041 0.00137 0.00079 2.91437 R10 2.04909 -0.00010 0.00028 -0.00038 -0.00010 2.04899 R11 2.05535 0.00008 0.00031 0.00008 0.00039 2.05574 R12 2.85801 0.00006 0.00031 -0.00019 -0.00003 2.85798 R13 2.03496 -0.00006 0.00037 -0.00028 0.00009 2.03505 R14 2.48714 0.00033 0.00060 -0.00068 -0.00024 2.48690 R15 2.02807 0.00005 0.00026 -0.00002 0.00025 2.02831 R16 2.03165 -0.00005 0.00006 -0.00005 0.00001 2.03166 A1 2.03008 0.00005 0.00043 0.00049 0.00047 2.03054 A2 2.11084 0.00010 0.00088 0.00094 0.00138 2.11222 A3 2.14210 -0.00014 -0.00130 -0.00146 -0.00186 2.14024 A4 2.38236 0.00023 -0.00307 -0.00234 -0.00458 2.37778 A5 2.07503 -0.00011 0.00105 -0.00026 0.00047 2.07550 A6 2.21852 0.00010 -0.00201 0.00039 -0.00096 2.21756 A7 1.98958 0.00000 0.00096 -0.00013 0.00049 1.99007 A8 1.88342 -0.00005 -0.00014 0.00082 0.00050 1.88392 A9 1.89685 0.00004 0.00114 -0.00117 -0.00008 1.89677 A10 2.03036 -0.00008 -0.00082 0.00050 0.00003 2.03040 A11 1.85201 -0.00006 -0.00062 -0.00029 -0.00086 1.85115 A12 1.89264 0.00012 0.00015 0.00095 0.00095 1.89359 A13 1.90053 0.00002 0.00027 -0.00085 -0.00062 1.89991 A14 1.92248 -0.00012 0.00081 -0.00050 0.00021 1.92269 A15 1.87390 0.00010 -0.00014 0.00025 0.00000 1.87390 A16 1.97993 -0.00003 -0.00013 -0.00019 0.00004 1.97997 A17 1.87008 0.00000 -0.00075 0.00022 -0.00048 1.86960 A18 1.92500 0.00012 0.00114 0.00002 0.00111 1.92611 A19 1.88817 -0.00006 -0.00105 0.00024 -0.00098 1.88719 A20 2.01358 0.00017 -0.00189 0.00090 -0.00088 2.01270 A21 2.18161 -0.00024 0.00237 -0.00079 0.00137 2.18299 A22 2.08758 0.00008 -0.00049 -0.00014 -0.00053 2.08706 A23 1.16846 0.00004 -0.00117 0.00214 0.00141 1.16987 A24 2.13415 0.00024 0.01020 0.00488 0.01480 2.14895 A25 1.44921 -0.00019 -0.00108 -0.00481 -0.00596 1.44325 A26 2.12391 0.00014 0.00047 0.00004 0.00039 2.12431 A27 2.12891 -0.00010 0.00179 0.00017 0.00199 2.13090 A28 2.03037 -0.00005 -0.00222 -0.00020 -0.00241 2.02796 D1 -2.49749 0.00008 0.00488 0.00434 0.00969 -2.48780 D2 0.62441 0.00009 0.00595 0.00249 0.00887 0.63328 D3 0.00245 0.00000 -0.00007 -0.00046 -0.00037 0.00208 D4 -3.12704 0.00005 -0.00075 -0.00037 -0.00083 -3.12787 D5 -3.11856 0.00000 -0.00118 0.00149 0.00050 -3.11806 D6 0.03514 0.00004 -0.00186 0.00158 0.00004 0.03518 D7 -0.33072 -0.00005 -0.00906 -0.00544 -0.01474 -0.34546 D8 1.65868 0.00009 -0.01113 -0.00522 -0.01620 1.64248 D9 -2.58542 -0.00004 -0.01260 -0.00768 -0.02029 -2.60571 D10 2.14858 0.00001 -0.00056 -0.00115 -0.00173 2.14686 D11 -2.13348 -0.00006 -0.00077 -0.00166 -0.00252 -2.13600 D12 0.01814 -0.00005 -0.00008 -0.00338 -0.00339 0.01476 D13 -0.98141 0.00005 -0.00122 -0.00106 -0.00217 -0.98358 D14 1.01971 -0.00002 -0.00143 -0.00157 -0.00296 1.01676 D15 -3.11185 -0.00001 -0.00074 -0.00329 -0.00383 -3.11568 D16 0.97236 -0.00007 -0.00384 -0.00376 -0.00767 0.96469 D17 3.00301 -0.00008 -0.00438 -0.00362 -0.00814 2.99487 D18 -1.19500 -0.00010 -0.00586 -0.00326 -0.00933 -1.20432 D19 -1.15322 -0.00004 -0.00320 -0.00593 -0.00910 -1.16232 D20 0.87743 -0.00005 -0.00374 -0.00579 -0.00956 0.86786 D21 2.96261 -0.00007 -0.00522 -0.00543 -0.01076 2.95185 D22 3.12207 -0.00005 -0.00269 -0.00565 -0.00826 3.11381 D23 -1.13047 -0.00006 -0.00324 -0.00551 -0.00872 -1.13919 D24 0.95471 -0.00008 -0.00472 -0.00515 -0.00992 0.94480 D25 -0.68332 -0.00012 0.00033 -0.00360 -0.00329 -0.68661 D26 2.48932 -0.00015 0.00029 -0.00245 -0.00203 2.48728 D27 -2.84931 -0.00002 -0.00152 -0.00282 -0.00446 -2.85376 D28 0.32333 -0.00006 -0.00155 -0.00167 -0.00320 0.32013 D29 1.39368 -0.00005 -0.00064 -0.00324 -0.00392 1.38976 D30 -1.71686 -0.00009 -0.00068 -0.00208 -0.00267 -1.71953 D31 -1.16661 0.00018 0.00671 0.00567 0.01203 -1.15458 D32 3.11307 -0.00010 -0.00483 -0.00116 -0.00618 3.10689 D33 -0.03044 0.00001 0.00274 0.00070 0.00340 -0.02704 D34 2.00725 0.00014 0.00669 0.00686 0.01333 2.02058 D35 0.00375 -0.00014 -0.00485 0.00002 -0.00488 -0.00113 D36 -3.13976 -0.00003 0.00272 0.00188 0.00470 -3.13506 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.025078 0.001800 NO RMS Displacement 0.007456 0.001200 NO Predicted change in Energy=-1.209887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731076 1.297781 0.424965 2 1 0 -2.033533 2.288307 0.141824 3 1 0 -1.866405 1.035652 1.454475 4 6 0 -1.202898 0.472725 -0.453783 5 1 0 -1.074439 0.806360 -1.469806 6 6 0 -0.746610 -0.949083 -0.210020 7 1 0 -1.282549 -1.595972 -0.900688 8 1 0 0.305152 -1.028299 -0.477848 9 6 0 -0.939238 -1.493738 1.219902 10 1 0 -1.977035 -1.398881 1.519305 11 1 0 -0.708607 -2.556598 1.196334 12 6 0 -0.035305 -0.838584 2.240179 13 1 0 0.968004 -0.637253 1.904678 14 6 0 -0.378321 -0.544338 3.476158 15 1 0 0.317973 -0.106963 4.166035 16 1 0 -1.366505 -0.733448 3.855092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073680 0.000000 3 H 1.070942 1.822122 0.000000 4 C 1.316012 2.083516 2.097278 0.000000 5 H 2.064660 2.390267 3.038289 1.077087 0.000000 6 C 2.533926 3.501522 2.821995 1.512996 2.185432 7 H 3.214395 4.091262 3.579542 2.117917 2.477579 8 H 3.220550 4.105279 3.565028 2.127878 2.500645 9 C 3.008574 4.082107 2.704159 2.595711 3.541647 10 H 2.920628 3.936496 2.437907 2.827591 3.822637 11 H 4.061613 5.132302 3.783040 3.484825 4.307160 12 C 3.276385 4.263034 2.735511 3.215623 4.189228 13 H 3.635786 4.547062 3.321922 3.392226 4.200326 14 C 3.812234 4.677755 2.966137 4.142315 5.174121 15 H 4.490825 5.240340 3.664646 4.898142 5.876705 16 H 4.003071 4.833662 3.023669 4.477501 5.550752 6 7 8 9 10 6 C 0.000000 7 H 1.087528 0.000000 8 H 1.088214 1.738343 0.000000 9 C 1.542217 2.150632 2.155806 0.000000 10 H 2.169523 2.525376 3.055214 1.084280 0.000000 11 H 2.136208 2.376913 2.483202 1.087850 1.747435 12 C 2.553750 3.463279 2.745829 1.512378 2.145672 13 H 2.740271 3.722124 2.503742 2.200013 3.066243 14 C 3.726575 4.591333 4.041722 2.511310 2.667471 15 H 4.581742 5.518197 4.734414 3.490476 3.733804 16 H 4.117755 4.834092 4.653573 2.775756 2.504286 11 12 13 14 15 11 H 0.000000 12 C 2.120029 0.000000 13 H 2.645120 1.076904 0.000000 14 C 3.058738 1.316011 2.071418 0.000000 15 H 3.984182 2.090214 2.411946 1.073337 0.000000 16 H 3.290243 2.095493 3.043566 1.075110 1.823906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429774 1.387086 0.162015 2 1 0 -2.104307 2.217070 0.067564 3 1 0 -0.450690 1.610411 0.534088 4 6 0 -1.795959 0.172357 -0.187595 5 1 0 -2.789135 0.019054 -0.575174 6 6 0 -0.968106 -1.090862 -0.097627 7 1 0 -1.515013 -1.807163 0.511079 8 1 0 -0.896231 -1.531815 -1.089899 9 6 0 0.452032 -0.938130 0.484020 10 1 0 0.407042 -0.474042 1.462928 11 1 0 0.855644 -1.938829 0.622284 12 6 0 1.392816 -0.171872 -0.418787 13 1 0 1.295029 -0.381917 -1.470472 14 6 0 2.311701 0.676132 -0.008390 15 1 0 2.972873 1.168109 -0.696041 16 1 0 2.448526 0.910855 1.031823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7544710 2.3874226 1.8631453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.9491682842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689113497 A.U. after 9 cycles Convg = 0.7572D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006542 0.000068804 0.000062625 2 1 -0.000012176 -0.000000457 -0.000024853 3 1 -0.000183051 -0.000033140 -0.000226430 4 6 -0.000005863 0.000026860 0.000201649 5 1 -0.000047439 0.000015297 -0.000032926 6 6 0.000071088 -0.000099144 -0.000230724 7 1 0.000027166 0.000071799 0.000033666 8 1 -0.000019762 0.000076755 -0.000028411 9 6 -0.000297941 -0.000187423 0.000341112 10 1 0.000082248 0.000043137 -0.000020475 11 1 -0.000028418 0.000042025 -0.000050301 12 6 0.000462971 -0.000094016 -0.000610705 13 1 -0.000045351 -0.000028536 0.000091883 14 6 0.000164768 -0.000172931 0.000951302 15 1 -0.000021228 0.000056938 -0.000036523 16 1 -0.000153555 0.000214033 -0.000420890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951302 RMS 0.000218804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000481098 RMS 0.000110980 Search for a local minimum. Step number 16 out of a maximum of 90 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 13 14 15 16 DE= -1.62D-05 DEPred=-1.21D-05 R= 1.34D+00 SS= 1.41D+00 RLast= 5.54D-02 DXNew= 5.0332D+00 1.6622D-01 Trust test= 1.34D+00 RLast= 5.54D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00093 0.00369 0.00743 0.01265 0.01647 Eigenvalues --- 0.01836 0.02259 0.02468 0.03512 0.03767 Eigenvalues --- 0.04418 0.05124 0.05407 0.06225 0.08703 Eigenvalues --- 0.09308 0.09908 0.11253 0.12630 0.12813 Eigenvalues --- 0.13746 0.15644 0.16057 0.16319 0.16815 Eigenvalues --- 0.20323 0.22990 0.27812 0.28609 0.28711 Eigenvalues --- 0.37138 0.37220 0.37235 0.37244 0.37248 Eigenvalues --- 0.37266 0.37331 0.37424 0.37630 0.42992 Eigenvalues --- 0.57933 0.60559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.53265374D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61497 -0.54829 -0.15986 0.09837 -0.00519 Iteration 1 RMS(Cart)= 0.00738867 RMS(Int)= 0.00007930 Iteration 2 RMS(Cart)= 0.00005400 RMS(Int)= 0.00005268 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005268 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02896 0.00001 0.00009 -0.00014 -0.00005 2.02892 R2 2.02379 -0.00015 -0.00062 0.00055 -0.00010 2.02369 R3 2.48690 -0.00007 -0.00058 0.00021 -0.00037 2.48653 R4 5.60519 0.00014 0.01536 0.00702 0.02234 5.62752 R5 2.03540 0.00003 0.00001 0.00005 0.00006 2.03546 R6 2.85915 0.00007 0.00010 0.00008 0.00019 2.85933 R7 2.05513 -0.00008 0.00015 -0.00023 -0.00008 2.05505 R8 2.05643 -0.00002 -0.00005 0.00008 0.00003 2.05646 R9 2.91437 0.00021 0.00080 0.00008 0.00091 2.91527 R10 2.04899 -0.00008 -0.00009 -0.00007 -0.00016 2.04883 R11 2.05574 -0.00005 0.00027 -0.00024 0.00003 2.05577 R12 2.85798 0.00008 0.00027 0.00012 0.00043 2.85841 R13 2.03505 -0.00008 0.00000 -0.00010 -0.00010 2.03496 R14 2.48690 0.00048 0.00041 0.00027 0.00071 2.48761 R15 2.02831 -0.00001 0.00018 -0.00011 0.00007 2.02838 R16 2.03166 -0.00004 -0.00004 -0.00003 -0.00007 2.03159 A1 2.03054 0.00005 0.00063 0.00038 0.00109 2.03163 A2 2.11222 0.00001 0.00122 0.00007 0.00136 2.11358 A3 2.14024 -0.00006 -0.00185 -0.00042 -0.00243 2.13781 A4 2.37778 0.00006 -0.00444 -0.00269 -0.00728 2.37050 A5 2.07550 -0.00008 0.00033 0.00018 0.00056 2.07606 A6 2.21756 0.00010 -0.00085 0.00010 -0.00086 2.21670 A7 1.99007 -0.00003 0.00052 -0.00029 0.00030 1.99037 A8 1.88392 -0.00004 0.00037 -0.00074 -0.00034 1.88358 A9 1.89677 0.00002 -0.00034 0.00037 0.00005 1.89682 A10 2.03040 -0.00008 -0.00011 0.00003 -0.00016 2.03024 A11 1.85115 0.00000 -0.00068 0.00059 -0.00010 1.85105 A12 1.89359 0.00006 0.00099 -0.00061 0.00043 1.89402 A13 1.89991 0.00005 -0.00029 0.00041 0.00012 1.90003 A14 1.92269 -0.00004 0.00011 0.00040 0.00052 1.92321 A15 1.87390 0.00005 0.00009 -0.00051 -0.00039 1.87351 A16 1.97997 -0.00009 -0.00046 0.00004 -0.00049 1.97948 A17 1.86960 0.00000 -0.00035 0.00018 -0.00017 1.86942 A18 1.92611 0.00006 0.00070 -0.00007 0.00065 1.92677 A19 1.88719 0.00002 -0.00012 -0.00005 -0.00015 1.88704 A20 2.01270 0.00019 -0.00038 0.00041 0.00003 2.01273 A21 2.18299 -0.00026 0.00078 -0.00059 0.00021 2.18320 A22 2.08706 0.00007 -0.00041 0.00016 -0.00025 2.08680 A23 1.16987 0.00008 0.00017 0.00150 0.00151 1.17138 A24 2.14895 0.00002 0.00902 0.00331 0.01239 2.16134 A25 1.44325 -0.00039 -0.00397 -0.00584 -0.00973 1.43352 A26 2.12431 0.00006 0.00051 -0.00011 0.00041 2.12471 A27 2.13090 -0.00024 0.00090 -0.00051 0.00035 2.13124 A28 2.02796 0.00018 -0.00145 0.00064 -0.00077 2.02719 D1 -2.48780 0.00004 0.01245 0.00183 0.01415 -2.47365 D2 0.63328 0.00011 0.01198 0.00377 0.01563 0.64891 D3 0.00208 0.00000 -0.00053 0.00020 -0.00038 0.00170 D4 -3.12787 0.00007 -0.00071 0.00076 -0.00003 -3.12790 D5 -3.11806 -0.00008 -0.00003 -0.00183 -0.00192 -3.11998 D6 0.03518 -0.00001 -0.00020 -0.00128 -0.00157 0.03360 D7 -0.34546 -0.00002 -0.01555 -0.00453 -0.02008 -0.36554 D8 1.64248 0.00009 -0.01643 -0.00446 -0.02088 1.62160 D9 -2.60571 0.00005 -0.01911 -0.00697 -0.02613 -2.63184 D10 2.14686 -0.00006 -0.00422 -0.00237 -0.00659 2.14026 D11 -2.13600 -0.00008 -0.00499 -0.00188 -0.00686 -2.14286 D12 0.01476 -0.00005 -0.00573 -0.00101 -0.00678 0.00798 D13 -0.98358 0.00001 -0.00439 -0.00184 -0.00626 -0.98984 D14 1.01676 -0.00002 -0.00516 -0.00134 -0.00653 1.01023 D15 -3.11568 0.00001 -0.00590 -0.00047 -0.00644 -3.12212 D16 0.96469 -0.00008 -0.00400 -0.00294 -0.00693 0.95776 D17 2.99487 -0.00007 -0.00430 -0.00280 -0.00709 2.98779 D18 -1.20432 -0.00006 -0.00468 -0.00319 -0.00784 -1.21216 D19 -1.16232 -0.00001 -0.00519 -0.00151 -0.00671 -1.16903 D20 0.86786 0.00000 -0.00550 -0.00137 -0.00686 0.86100 D21 2.95185 0.00000 -0.00587 -0.00175 -0.00761 2.94424 D22 3.11381 -0.00007 -0.00477 -0.00209 -0.00688 3.10693 D23 -1.13919 -0.00006 -0.00507 -0.00195 -0.00703 -1.14622 D24 0.94480 -0.00006 -0.00544 -0.00234 -0.00778 0.93701 D25 -0.68661 -0.00008 -0.00006 -0.00199 -0.00206 -0.68867 D26 2.48728 -0.00011 -0.00022 -0.00137 -0.00163 2.48565 D27 -2.85376 -0.00001 -0.00041 -0.00249 -0.00289 -2.85666 D28 0.32013 -0.00004 -0.00058 -0.00187 -0.00246 0.31767 D29 1.38976 -0.00006 -0.00031 -0.00265 -0.00296 1.38681 D30 -1.71953 -0.00009 -0.00048 -0.00202 -0.00252 -1.72206 D31 -1.15458 0.00013 0.00866 0.00459 0.01329 -1.14129 D32 3.10689 0.00008 -0.00204 -0.00009 -0.00209 3.10481 D33 -0.02704 -0.00017 0.00255 -0.00190 0.00065 -0.02639 D34 2.02058 0.00009 0.00848 0.00523 0.01373 2.03432 D35 -0.00113 0.00004 -0.00221 0.00056 -0.00164 -0.00277 D36 -3.13506 -0.00020 0.00238 -0.00125 0.00110 -3.13397 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.031312 0.001800 NO RMS Displacement 0.007396 0.001200 NO Predicted change in Energy=-7.100088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738941 1.296146 0.421268 2 1 0 -2.041292 2.287008 0.139288 3 1 0 -1.882975 1.028393 1.448093 4 6 0 -1.201564 0.474403 -0.454708 5 1 0 -1.064960 0.810136 -1.469011 6 6 0 -0.744949 -0.947099 -0.209168 7 1 0 -1.278643 -1.594268 -0.901241 8 1 0 0.307562 -1.025798 -0.474250 9 6 0 -0.941162 -1.491284 1.220963 10 1 0 -1.978264 -1.390746 1.520609 11 1 0 -0.716761 -2.555476 1.196640 12 6 0 -0.032403 -0.842091 2.241103 13 1 0 0.972594 -0.649114 1.905912 14 6 0 -0.373365 -0.543976 3.477122 15 1 0 0.326447 -0.113071 4.167568 16 1 0 -1.362716 -0.725499 3.856614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073656 0.000000 3 H 1.070891 1.822675 0.000000 4 C 1.315815 2.084110 2.095681 0.000000 5 H 2.064851 2.391862 3.037480 1.077120 0.000000 6 C 2.533302 3.501625 2.818543 1.513095 2.185746 7 H 3.211759 4.090066 3.572526 2.117719 2.479754 8 H 3.222042 4.107096 3.565608 2.128015 2.498804 9 C 3.007612 4.081152 2.699513 2.596076 3.542290 10 H 2.912939 3.929108 2.422101 2.825583 3.823066 11 H 4.059685 5.130500 3.777222 3.484559 4.307468 12 C 3.285746 4.271361 2.748125 3.219859 4.190582 13 H 3.652482 4.563473 3.343337 3.400262 4.203706 14 C 3.819567 4.683758 2.977957 4.145154 5.174568 15 H 4.504053 5.252962 3.685110 4.903609 5.878721 16 H 4.003773 4.832616 3.024530 4.478084 5.550596 6 7 8 9 10 6 C 0.000000 7 H 1.087484 0.000000 8 H 1.088229 1.738254 0.000000 9 C 1.542696 2.151337 2.156325 0.000000 10 H 2.170257 2.529080 3.055757 1.084193 0.000000 11 H 2.136344 2.375024 2.486167 1.087866 1.747267 12 C 2.553933 3.463122 2.742712 1.512607 2.146278 13 H 2.740860 3.720416 2.499866 2.200197 3.066927 14 C 3.726837 4.592680 4.038459 2.511979 2.668458 15 H 4.582501 5.519338 4.730740 3.491244 3.735042 16 H 4.118413 4.837253 4.651494 2.776831 2.505669 11 12 13 14 15 11 H 0.000000 12 C 2.120127 0.000000 13 H 2.644089 1.076853 0.000000 14 C 3.060172 1.316385 2.071559 0.000000 15 H 3.984977 2.090816 2.412454 1.073374 0.000000 16 H 3.292649 2.095997 3.043804 1.075073 1.823467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437002 1.384389 0.162335 2 1 0 -2.111736 2.213709 0.063846 3 1 0 -0.461694 1.606767 0.544603 4 6 0 -1.796891 0.169545 -0.192636 5 1 0 -2.786194 0.013766 -0.589121 6 6 0 -0.965610 -1.091121 -0.097000 7 1 0 -1.512844 -1.807455 0.511295 8 1 0 -0.889083 -1.534170 -1.088006 9 6 0 0.452475 -0.932646 0.489374 10 1 0 0.403782 -0.460176 1.463990 11 1 0 0.855520 -1.932107 0.637980 12 6 0 1.396621 -0.174690 -0.417306 13 1 0 1.304308 -0.396325 -1.467053 14 6 0 2.312846 0.679131 -0.011855 15 1 0 2.977945 1.163322 -0.701301 16 1 0 2.445361 0.925016 1.026298 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7600218 2.3809997 1.8612230 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.8867280251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689123624 A.U. after 9 cycles Convg = 0.7390D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064643 -0.000085356 0.000213266 2 1 -0.000005162 -0.000040995 -0.000017190 3 1 -0.000180788 0.000226992 -0.000045818 4 6 0.000162991 -0.000017400 -0.000003715 5 1 -0.000022591 0.000011668 -0.000002515 6 6 -0.000021828 -0.000088825 -0.000154979 7 1 -0.000004508 0.000013301 0.000041455 8 1 -0.000057014 0.000067956 0.000014882 9 6 -0.000046236 -0.000167149 0.000139485 10 1 0.000066045 0.000042349 -0.000009394 11 1 -0.000013019 0.000057591 -0.000020002 12 6 0.000121297 0.000072440 -0.000165645 13 1 -0.000029429 -0.000030140 0.000059641 14 6 0.000317338 -0.000445169 0.000598578 15 1 -0.000005645 0.000146810 -0.000151801 16 1 -0.000216807 0.000235929 -0.000496247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598578 RMS 0.000169454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000448823 RMS 0.000095188 Search for a local minimum. Step number 17 out of a maximum of 90 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 13 14 15 16 17 DE= -1.01D-05 DEPred=-7.10D-06 R= 1.43D+00 SS= 1.41D+00 RLast= 6.27D-02 DXNew= 5.0332D+00 1.8799D-01 Trust test= 1.43D+00 RLast= 6.27D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00099 0.00290 0.00661 0.01226 0.01642 Eigenvalues --- 0.01835 0.02246 0.02475 0.03501 0.03767 Eigenvalues --- 0.04452 0.05103 0.05395 0.06245 0.08220 Eigenvalues --- 0.09317 0.09812 0.11221 0.12605 0.12929 Eigenvalues --- 0.13843 0.15688 0.16081 0.16208 0.17023 Eigenvalues --- 0.19536 0.22906 0.27633 0.28252 0.28625 Eigenvalues --- 0.37064 0.37204 0.37228 0.37235 0.37246 Eigenvalues --- 0.37251 0.37333 0.37393 0.37584 0.43227 Eigenvalues --- 0.57560 0.63188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.10138153D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13939 -1.13090 -0.45643 0.48619 -0.03825 Iteration 1 RMS(Cart)= 0.00764945 RMS(Int)= 0.00007174 Iteration 2 RMS(Cart)= 0.00003976 RMS(Int)= 0.00006327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006327 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02892 -0.00003 -0.00004 -0.00004 -0.00008 2.02884 R2 2.02369 -0.00016 0.00015 -0.00016 0.00004 2.02373 R3 2.48653 0.00014 0.00006 -0.00029 -0.00022 2.48631 R4 5.62752 0.00002 0.01179 0.00468 0.01653 5.64405 R5 2.03546 0.00000 0.00014 -0.00006 0.00009 2.03555 R6 2.85933 0.00004 0.00061 -0.00020 0.00039 2.85972 R7 2.05505 -0.00003 -0.00027 0.00017 -0.00010 2.05495 R8 2.05646 -0.00006 -0.00003 -0.00015 -0.00018 2.05628 R9 2.91527 0.00004 0.00139 -0.00030 0.00105 2.91633 R10 2.04883 -0.00006 -0.00038 0.00009 -0.00029 2.04854 R11 2.05577 -0.00006 -0.00012 0.00005 -0.00007 2.05570 R12 2.85841 0.00000 0.00009 0.00013 0.00017 2.85858 R13 2.03496 -0.00005 -0.00030 0.00009 -0.00021 2.03475 R14 2.48761 0.00003 0.00028 0.00016 0.00041 2.48802 R15 2.02838 -0.00004 -0.00005 0.00002 -0.00003 2.02836 R16 2.03159 -0.00002 -0.00011 -0.00003 -0.00014 2.03146 A1 2.03163 -0.00001 0.00066 -0.00025 0.00030 2.03194 A2 2.11358 -0.00005 0.00067 -0.00045 0.00012 2.11370 A3 2.13781 0.00006 -0.00131 0.00067 -0.00043 2.13738 A4 2.37050 -0.00017 -0.00244 -0.00259 -0.00484 2.36566 A5 2.07606 -0.00006 -0.00028 -0.00015 -0.00049 2.07557 A6 2.21670 0.00007 0.00065 0.00022 0.00100 2.21770 A7 1.99037 -0.00002 -0.00037 -0.00008 -0.00052 1.98984 A8 1.88358 0.00001 -0.00042 -0.00005 -0.00050 1.88308 A9 1.89682 0.00000 -0.00035 -0.00022 -0.00059 1.89623 A10 2.03024 -0.00006 0.00028 0.00060 0.00096 2.03120 A11 1.85105 0.00001 0.00021 -0.00011 0.00011 1.85116 A12 1.89402 0.00003 0.00016 0.00000 0.00011 1.89412 A13 1.90003 0.00001 0.00012 -0.00028 -0.00015 1.89988 A14 1.92321 -0.00004 -0.00013 -0.00007 -0.00021 1.92300 A15 1.87351 0.00005 -0.00034 0.00006 -0.00032 1.87319 A16 1.97948 -0.00005 -0.00025 0.00067 0.00051 1.98000 A17 1.86942 0.00001 0.00041 -0.00031 0.00012 1.86954 A18 1.92677 0.00003 0.00013 -0.00012 -0.00001 1.92675 A19 1.88704 0.00001 0.00021 -0.00029 -0.00011 1.88693 A20 2.01273 0.00010 0.00111 -0.00059 0.00055 2.01327 A21 2.18320 -0.00012 -0.00125 0.00062 -0.00068 2.18252 A22 2.08680 0.00003 0.00013 -0.00004 0.00011 2.08691 A23 1.17138 0.00016 0.00436 0.00190 0.00639 1.17778 A24 2.16134 -0.00010 0.00626 0.00214 0.00832 2.16966 A25 1.43352 -0.00045 -0.01005 -0.00503 -0.01514 1.41838 A26 2.12471 -0.00002 0.00021 0.00025 0.00040 2.12511 A27 2.13124 -0.00025 -0.00045 -0.00073 -0.00113 2.13011 A28 2.02719 0.00027 0.00021 0.00050 0.00075 2.02794 D1 -2.47365 -0.00002 -0.00087 0.00217 0.00144 -2.47221 D2 0.64891 0.00003 0.00028 0.00038 0.00079 0.64970 D3 0.00170 -0.00002 -0.00019 -0.00052 -0.00066 0.00104 D4 -3.12790 0.00003 0.00018 0.00041 0.00067 -3.12723 D5 -3.11998 -0.00007 -0.00140 0.00135 0.00002 -3.11996 D6 0.03360 -0.00002 -0.00103 0.00227 0.00135 0.03496 D7 -0.36554 0.00000 -0.00405 -0.00280 -0.00694 -0.37249 D8 1.62160 0.00008 -0.00252 -0.00181 -0.00423 1.61738 D9 -2.63184 0.00009 -0.00795 -0.00425 -0.01223 -2.64407 D10 2.14026 -0.00007 0.00189 -0.00364 -0.00174 2.13852 D11 -2.14286 -0.00005 0.00174 -0.00391 -0.00217 -2.14503 D12 0.00798 -0.00008 0.00182 -0.00402 -0.00215 0.00583 D13 -0.98984 -0.00002 0.00225 -0.00275 -0.00047 -0.99030 D14 1.01023 0.00000 0.00210 -0.00302 -0.00090 1.00933 D15 -3.12212 -0.00003 0.00218 -0.00313 -0.00088 -3.12299 D16 0.95776 -0.00003 -0.00920 0.00063 -0.00858 0.94917 D17 2.98779 -0.00001 -0.00897 0.00026 -0.00874 2.97905 D18 -1.21216 0.00000 -0.00909 0.00034 -0.00878 -1.22094 D19 -1.16903 -0.00003 -0.00897 0.00028 -0.00868 -1.17771 D20 0.86100 -0.00001 -0.00873 -0.00009 -0.00883 0.85217 D21 2.94424 0.00001 -0.00885 -0.00001 -0.00887 2.93536 D22 3.10693 -0.00007 -0.00937 0.00055 -0.00879 3.09813 D23 -1.14622 -0.00004 -0.00913 0.00018 -0.00895 -1.15517 D24 0.93701 -0.00003 -0.00925 0.00026 -0.00899 0.92802 D25 -0.68867 -0.00008 -0.00613 -0.00381 -0.00994 -0.69861 D26 2.48565 -0.00009 -0.00574 -0.00330 -0.00900 2.47665 D27 -2.85666 -0.00001 -0.00588 -0.00412 -0.01002 -2.86668 D28 0.31767 -0.00002 -0.00549 -0.00362 -0.00909 0.30858 D29 1.38681 -0.00004 -0.00657 -0.00352 -0.01009 1.37671 D30 -1.72206 -0.00005 -0.00618 -0.00301 -0.00916 -1.73122 D31 -1.14129 0.00008 0.00972 0.00338 0.01301 -1.12828 D32 3.10481 0.00011 0.00021 -0.00002 0.00013 3.10494 D33 -0.02639 -0.00022 -0.00028 -0.00145 -0.00172 -0.02810 D34 2.03432 0.00006 0.01011 0.00391 0.01398 2.04829 D35 -0.00277 0.00010 0.00060 0.00051 0.00109 -0.00168 D36 -3.13397 -0.00023 0.00011 -0.00091 -0.00075 -3.13472 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.037874 0.001800 NO RMS Displacement 0.007650 0.001200 NO Predicted change in Energy=-3.451331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746480 1.296359 0.418684 2 1 0 -2.050738 2.286118 0.135043 3 1 0 -1.893328 1.028466 1.445096 4 6 0 -1.202849 0.475937 -0.454492 5 1 0 -1.063726 0.811860 -1.468437 6 6 0 -0.743096 -0.944589 -0.207897 7 1 0 -1.273430 -1.592586 -0.901692 8 1 0 0.310140 -1.019948 -0.470680 9 6 0 -0.940729 -1.490819 1.221860 10 1 0 -1.976901 -1.385470 1.522519 11 1 0 -0.721920 -2.556071 1.194810 12 6 0 -0.027683 -0.848946 2.242933 13 1 0 0.980774 -0.669156 1.911166 14 6 0 -0.369905 -0.543426 3.477024 15 1 0 0.331811 -0.118350 4.169127 16 1 0 -1.363331 -0.711713 3.851740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073614 0.000000 3 H 1.070912 1.822829 0.000000 4 C 1.315699 2.084040 2.095348 0.000000 5 H 2.064490 2.391396 3.037076 1.077165 0.000000 6 C 2.534015 3.502143 2.819284 1.513300 2.185607 7 H 3.211413 4.089421 3.572338 2.117488 2.479220 8 H 3.222721 4.107397 3.566716 2.127691 2.497708 9 C 3.010430 4.083937 2.702605 2.597497 3.543325 10 H 2.909253 3.925697 2.416622 2.823572 3.822036 11 H 4.061196 5.131828 3.779384 3.484905 4.307282 12 C 3.299164 4.285391 2.764390 3.226830 4.195942 13 H 3.678133 4.591113 3.370400 3.416984 4.218424 14 C 3.825338 4.690454 2.986703 4.146048 5.174531 15 H 4.515144 5.266103 3.699564 4.907771 5.881747 16 H 3.995626 4.824246 3.016795 4.469888 5.542140 6 7 8 9 10 6 C 0.000000 7 H 1.087431 0.000000 8 H 1.088136 1.738212 0.000000 9 C 1.543253 2.151864 2.156637 0.000000 10 H 2.170481 2.532700 3.055651 1.084042 0.000000 11 H 2.136565 2.372296 2.489715 1.087829 1.747191 12 C 2.554903 3.463171 2.739901 1.512695 2.146231 13 H 2.745545 3.721065 2.499198 2.200556 3.067897 14 C 3.725432 4.592412 4.034092 2.511804 2.666752 15 H 4.582187 5.519364 4.726643 3.491334 3.733668 16 H 4.113341 4.835198 4.645301 2.775224 2.501137 11 12 13 14 15 11 H 0.000000 12 C 2.120096 0.000000 13 H 2.640603 1.076744 0.000000 14 C 3.063194 1.316602 2.071727 0.000000 15 H 3.987405 2.091227 2.413075 1.073360 0.000000 16 H 3.297324 2.095483 3.043430 1.075001 1.823820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446038 1.382060 0.160363 2 1 0 -2.124629 2.207821 0.058976 3 1 0 -0.473186 1.609329 0.546058 4 6 0 -1.797961 0.165382 -0.195879 5 1 0 -2.785123 0.004704 -0.595852 6 6 0 -0.961729 -1.091955 -0.096400 7 1 0 -1.508342 -1.809561 0.510857 8 1 0 -0.880972 -1.535329 -1.086824 9 6 0 0.454778 -0.928432 0.493851 10 1 0 0.402430 -0.447554 1.463986 11 1 0 0.856817 -1.926698 0.652602 12 6 0 1.402932 -0.178728 -0.415650 13 1 0 1.321760 -0.416115 -1.462759 14 6 0 2.311306 0.685478 -0.013848 15 1 0 2.980286 1.163749 -0.703648 16 1 0 2.431230 0.946823 1.021982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7584412 2.3754824 1.8583599 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.7975092053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689134966 A.U. after 9 cycles Convg = 0.8637D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056124 -0.000164823 0.000403811 2 1 -0.000020250 -0.000028347 0.000004507 3 1 -0.000212151 0.000248743 0.000013326 4 6 0.000145043 -0.000140478 -0.000156118 5 1 0.000003378 -0.000012003 0.000007130 6 6 0.000027996 0.000018272 0.000040573 7 1 -0.000031679 -0.000014693 0.000045634 8 1 -0.000011401 0.000002723 -0.000014370 9 6 0.000071827 -0.000010625 -0.000100149 10 1 -0.000016842 0.000010987 0.000026555 11 1 0.000003179 0.000044000 -0.000004543 12 6 -0.000141390 0.000117069 0.000077163 13 1 0.000021054 -0.000015218 -0.000016212 14 6 0.000320457 -0.000372183 0.000163951 15 1 -0.000013201 0.000114356 -0.000143223 16 1 -0.000202143 0.000202218 -0.000348033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403811 RMS 0.000139727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000350733 RMS 0.000093299 Search for a local minimum. Step number 18 out of a maximum of 90 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 13 14 15 16 17 18 DE= -1.13D-05 DEPred=-3.45D-06 R= 3.29D+00 SS= 1.41D+00 RLast= 4.99D-02 DXNew= 5.0332D+00 1.4985D-01 Trust test= 3.29D+00 RLast= 4.99D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00093 0.00242 0.00592 0.01217 0.01652 Eigenvalues --- 0.01841 0.02236 0.02478 0.03487 0.03708 Eigenvalues --- 0.04353 0.04888 0.05259 0.05563 0.07384 Eigenvalues --- 0.09361 0.09763 0.11246 0.11654 0.12819 Eigenvalues --- 0.13822 0.13953 0.15969 0.16092 0.16532 Eigenvalues --- 0.20099 0.23071 0.28129 0.28615 0.29443 Eigenvalues --- 0.37032 0.37198 0.37230 0.37238 0.37247 Eigenvalues --- 0.37253 0.37325 0.37504 0.37605 0.43888 Eigenvalues --- 0.58066 0.67666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.95205646D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14441 -1.04703 -0.53217 0.56734 -0.13255 Iteration 1 RMS(Cart)= 0.00893621 RMS(Int)= 0.00006898 Iteration 2 RMS(Cart)= 0.00006643 RMS(Int)= 0.00002515 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002515 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02884 -0.00002 -0.00013 0.00016 0.00003 2.02887 R2 2.02373 -0.00022 0.00015 -0.00017 -0.00003 2.02370 R3 2.48631 0.00027 -0.00020 0.00042 0.00021 2.48652 R4 5.64405 -0.00014 0.01625 0.00172 0.01795 5.66200 R5 2.03555 -0.00001 0.00009 -0.00003 0.00005 2.03560 R6 2.85972 -0.00007 0.00023 0.00001 0.00024 2.85996 R7 2.05495 0.00000 -0.00015 0.00012 -0.00003 2.05492 R8 2.05628 -0.00001 -0.00016 -0.00003 -0.00019 2.05609 R9 2.91633 -0.00016 0.00079 -0.00048 0.00033 2.91665 R10 2.04854 0.00002 -0.00023 0.00013 -0.00011 2.04843 R11 2.05570 -0.00004 -0.00020 0.00007 -0.00013 2.05556 R12 2.85858 -0.00007 0.00034 -0.00038 -0.00002 2.85856 R13 2.03475 0.00002 -0.00022 0.00013 -0.00009 2.03466 R14 2.48802 -0.00016 0.00074 -0.00053 0.00022 2.48824 R15 2.02836 -0.00006 -0.00009 -0.00013 -0.00022 2.02814 R16 2.03146 0.00003 -0.00015 0.00007 -0.00009 2.03137 A1 2.03194 -0.00009 0.00040 -0.00056 -0.00013 2.03181 A2 2.11370 -0.00008 -0.00009 0.00003 -0.00003 2.11367 A3 2.13738 0.00017 -0.00031 0.00054 0.00017 2.13755 A4 2.36566 -0.00031 -0.00595 -0.00421 -0.01023 2.35543 A5 2.07557 -0.00001 -0.00042 -0.00012 -0.00051 2.07506 A6 2.21770 0.00003 0.00099 -0.00007 0.00087 2.21857 A7 1.98984 -0.00003 -0.00059 0.00019 -0.00037 1.98947 A8 1.88308 0.00003 -0.00082 0.00022 -0.00059 1.88249 A9 1.89623 0.00003 -0.00047 0.00017 -0.00030 1.89593 A10 2.03120 -0.00008 0.00094 -0.00033 0.00057 2.03177 A11 1.85116 0.00000 0.00041 -0.00020 0.00020 1.85136 A12 1.89412 0.00000 -0.00019 0.00009 -0.00008 1.89404 A13 1.89988 0.00002 0.00010 0.00006 0.00016 1.90004 A14 1.92300 0.00002 -0.00006 0.00034 0.00028 1.92328 A15 1.87319 0.00002 -0.00045 0.00050 0.00006 1.87325 A16 1.98000 -0.00005 0.00048 -0.00063 -0.00016 1.97983 A17 1.86954 0.00000 0.00014 -0.00013 0.00001 1.86956 A18 1.92675 0.00001 -0.00024 0.00021 -0.00003 1.92673 A19 1.88693 0.00001 0.00010 -0.00027 -0.00016 1.88677 A20 2.01327 -0.00002 0.00065 -0.00014 0.00051 2.01378 A21 2.18252 0.00001 -0.00088 0.00002 -0.00087 2.18164 A22 2.08691 0.00001 0.00021 0.00011 0.00033 2.08724 A23 1.17778 0.00016 0.00609 0.00186 0.00787 1.18564 A24 2.16966 -0.00010 0.00684 0.00261 0.00946 2.17913 A25 1.41838 -0.00035 -0.01600 -0.00448 -0.02044 1.39793 A26 2.12511 -0.00003 0.00037 -0.00004 0.00031 2.12542 A27 2.13011 -0.00017 -0.00182 -0.00025 -0.00209 2.12802 A28 2.02794 0.00020 0.00148 0.00030 0.00181 2.02974 D1 -2.47221 -0.00005 0.00353 0.00426 0.00772 -2.46449 D2 0.64970 0.00000 0.00344 0.00537 0.00875 0.65844 D3 0.00104 -0.00001 -0.00067 0.00077 0.00007 0.00111 D4 -3.12723 0.00001 0.00108 0.00060 0.00164 -3.12559 D5 -3.11996 -0.00006 -0.00058 -0.00040 -0.00100 -3.12097 D6 0.03496 -0.00004 0.00117 -0.00056 0.00056 0.03552 D7 -0.37249 -0.00002 -0.00880 -0.00652 -0.01535 -0.38784 D8 1.61738 0.00005 -0.00592 -0.00591 -0.01180 1.60558 D9 -2.64407 0.00003 -0.01397 -0.00820 -0.02221 -2.66628 D10 2.13852 -0.00006 -0.00456 -0.00319 -0.00775 2.13077 D11 -2.14503 -0.00003 -0.00475 -0.00323 -0.00797 -2.15300 D12 0.00583 -0.00004 -0.00432 -0.00325 -0.00758 -0.00175 D13 -0.99030 -0.00004 -0.00288 -0.00335 -0.00625 -0.99655 D14 1.00933 -0.00001 -0.00307 -0.00339 -0.00647 1.00286 D15 -3.12299 -0.00002 -0.00264 -0.00341 -0.00608 -3.12907 D16 0.94917 -0.00002 -0.00682 -0.00039 -0.00720 0.94197 D17 2.97905 0.00000 -0.00693 -0.00008 -0.00701 2.97205 D18 -1.22094 -0.00001 -0.00682 -0.00046 -0.00727 -1.22820 D19 -1.17771 -0.00001 -0.00625 -0.00052 -0.00677 -1.18448 D20 0.85217 0.00001 -0.00636 -0.00021 -0.00657 0.84560 D21 2.93536 0.00000 -0.00624 -0.00059 -0.00683 2.92853 D22 3.09813 -0.00002 -0.00668 -0.00036 -0.00705 3.09109 D23 -1.15517 0.00000 -0.00680 -0.00005 -0.00685 -1.16202 D24 0.92802 -0.00001 -0.00668 -0.00043 -0.00711 0.92091 D25 -0.69861 -0.00003 -0.00917 -0.00201 -0.01118 -0.70979 D26 2.47665 -0.00002 -0.00844 -0.00157 -0.01003 2.46662 D27 -2.86668 -0.00002 -0.00927 -0.00215 -0.01141 -2.87809 D28 0.30858 -0.00001 -0.00854 -0.00172 -0.01026 0.29832 D29 1.37671 -0.00003 -0.00936 -0.00196 -0.01132 1.36539 D30 -1.73122 -0.00002 -0.00864 -0.00153 -0.01017 -1.74139 D31 -1.12828 0.00004 0.01255 0.00363 0.01620 -1.11208 D32 3.10494 0.00008 0.00158 -0.00036 0.00123 3.10616 D33 -0.02810 -0.00018 -0.00312 -0.00081 -0.00392 -0.03203 D34 2.04829 0.00005 0.01330 0.00409 0.01739 2.06568 D35 -0.00168 0.00009 0.00232 0.00009 0.00242 0.00074 D36 -3.13472 -0.00018 -0.00237 -0.00036 -0.00273 -3.13745 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.040981 0.001800 NO RMS Displacement 0.008943 0.001200 NO Predicted change in Energy=-5.820092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.755325 1.295298 0.417412 2 1 0 -2.060381 2.284557 0.132825 3 1 0 -1.910508 1.025165 1.441991 4 6 0 -1.202105 0.477864 -0.452705 5 1 0 -1.056065 0.816314 -1.464864 6 6 0 -0.741273 -0.942489 -0.206345 7 1 0 -1.270243 -1.590036 -0.901578 8 1 0 0.312272 -1.016369 -0.467896 9 6 0 -0.940345 -1.490765 1.222615 10 1 0 -1.975466 -1.380493 1.524916 11 1 0 -0.727269 -2.557041 1.193134 12 6 0 -0.022489 -0.856061 2.243840 13 1 0 0.989446 -0.690842 1.915265 14 6 0 -0.365658 -0.541738 3.475581 15 1 0 0.337936 -0.121520 4.168562 16 1 0 -1.363918 -0.694180 3.844048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073630 0.000000 3 H 1.070895 1.822757 0.000000 4 C 1.315809 2.084136 2.095530 0.000000 5 H 2.064304 2.391024 3.037021 1.077192 0.000000 6 C 2.534771 3.502700 2.820600 1.513427 2.185487 7 H 3.209391 4.087392 3.569528 2.117153 2.480662 8 H 3.225296 4.109314 3.571594 2.127511 2.494999 9 C 3.012423 4.085973 2.705411 2.598214 3.543804 10 H 2.904287 3.921443 2.407963 2.821801 3.822309 11 H 4.061916 5.132496 3.780766 3.484954 4.307271 12 C 3.311632 4.298007 2.783270 3.231440 4.197572 13 H 3.704333 4.618607 3.402705 3.431625 4.228582 14 C 3.828613 4.694043 2.996204 4.143749 5.170006 15 H 4.523301 5.275254 3.715452 4.907861 5.878628 16 H 3.981590 4.809481 3.004128 4.456675 5.528192 6 7 8 9 10 6 C 0.000000 7 H 1.087417 0.000000 8 H 1.088037 1.738254 0.000000 9 C 1.543425 2.151948 2.156833 0.000000 10 H 2.170794 2.535571 3.055754 1.083984 0.000000 11 H 2.136707 2.370176 2.492657 1.087757 1.747096 12 C 2.554903 3.462552 2.737020 1.512684 2.146160 13 H 2.749535 3.721471 2.498797 2.200848 3.068989 14 C 3.722669 4.590939 4.029376 2.511329 2.664598 15 H 4.580229 5.518070 4.722092 3.491052 3.731716 16 H 4.105487 4.830351 4.637486 2.772340 2.494672 11 12 13 14 15 11 H 0.000000 12 C 2.119914 0.000000 13 H 2.636529 1.076694 0.000000 14 C 3.066232 1.316719 2.071986 0.000000 15 H 3.989938 2.091414 2.413698 1.073244 0.000000 16 H 3.301957 2.094350 3.042784 1.074955 1.824707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454166 1.379504 0.159431 2 1 0 -2.135918 2.202107 0.053510 3 1 0 -0.485992 1.610965 0.554247 4 6 0 -1.797318 0.161496 -0.201206 5 1 0 -2.780509 -0.002886 -0.609442 6 6 0 -0.957494 -1.093060 -0.095154 7 1 0 -1.504269 -1.809988 0.512732 8 1 0 -0.872681 -1.539145 -1.083910 9 6 0 0.456885 -0.924227 0.499143 10 1 0 0.401153 -0.434224 1.464447 11 1 0 0.858165 -1.920937 0.668729 12 6 0 1.408616 -0.183411 -0.413879 13 1 0 1.339183 -0.438261 -1.457671 14 6 0 2.308150 0.692354 -0.016859 15 1 0 2.980104 1.165015 -0.707454 16 1 0 2.412728 0.971412 1.015961 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7528124 2.3727202 1.8572618 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.7423147084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689143730 A.U. after 10 cycles Convg = 0.4186D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136523 -0.000350674 0.000293024 2 1 0.000016481 -0.000037226 0.000028307 3 1 -0.000160791 0.000236135 0.000085556 4 6 0.000053309 -0.000043817 -0.000076705 5 1 0.000020493 -0.000023875 0.000016211 6 6 -0.000042852 0.000086773 0.000079465 7 1 -0.000022591 -0.000030433 0.000008629 8 1 0.000020523 -0.000044149 -0.000017390 9 6 0.000210194 0.000120513 -0.000185080 10 1 -0.000039640 -0.000014228 0.000016788 11 1 0.000011212 0.000004621 -0.000014048 12 6 -0.000289397 0.000061989 0.000301967 13 1 0.000035990 -0.000022293 -0.000069260 14 6 0.000174674 -0.000096262 -0.000399059 15 1 -0.000020069 0.000040427 -0.000019371 16 1 -0.000104060 0.000112500 -0.000049032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399059 RMS 0.000133750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000353134 RMS 0.000087273 Search for a local minimum. Step number 19 out of a maximum of 90 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 13 14 15 16 17 18 19 DE= -8.76D-06 DEPred=-5.82D-06 R= 1.51D+00 SS= 1.41D+00 RLast= 6.36D-02 DXNew= 5.0332D+00 1.9066D-01 Trust test= 1.51D+00 RLast= 6.36D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00087 0.00213 0.00550 0.01236 0.01670 Eigenvalues --- 0.01841 0.02275 0.02485 0.03442 0.03722 Eigenvalues --- 0.03867 0.04563 0.05171 0.05456 0.07095 Eigenvalues --- 0.09354 0.09692 0.10872 0.11223 0.12782 Eigenvalues --- 0.13722 0.14149 0.15981 0.16108 0.16543 Eigenvalues --- 0.20495 0.23609 0.28100 0.28651 0.30361 Eigenvalues --- 0.37100 0.37199 0.37238 0.37242 0.37247 Eigenvalues --- 0.37261 0.37319 0.37539 0.37736 0.43771 Eigenvalues --- 0.58714 0.67357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.30176453D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74255 -0.91867 -0.20012 0.48926 -0.11302 Iteration 1 RMS(Cart)= 0.00553328 RMS(Int)= 0.00002526 Iteration 2 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02887 -0.00005 0.00006 -0.00007 -0.00002 2.02885 R2 2.02370 -0.00020 -0.00003 0.00010 0.00007 2.02376 R3 2.48652 0.00010 0.00028 -0.00024 0.00004 2.48656 R4 5.66200 -0.00024 0.00434 -0.00200 0.00235 5.66435 R5 2.03560 -0.00002 0.00000 -0.00001 -0.00001 2.03559 R6 2.85996 -0.00014 0.00007 -0.00017 -0.00011 2.85986 R7 2.05492 0.00002 0.00005 0.00000 0.00005 2.05497 R8 2.05609 0.00003 -0.00012 0.00008 -0.00005 2.05605 R9 2.91665 -0.00021 -0.00019 0.00000 -0.00020 2.91645 R10 2.04843 0.00004 0.00002 -0.00002 0.00000 2.04843 R11 2.05556 0.00000 -0.00006 0.00000 -0.00006 2.05550 R12 2.85856 -0.00009 -0.00021 0.00005 -0.00017 2.85839 R13 2.03466 0.00005 0.00001 0.00001 0.00002 2.03468 R14 2.48824 -0.00025 -0.00020 0.00017 -0.00003 2.48821 R15 2.02814 -0.00001 -0.00016 0.00006 -0.00010 2.02804 R16 2.03137 0.00006 -0.00001 0.00004 0.00003 2.03140 A1 2.03181 -0.00015 -0.00050 -0.00032 -0.00083 2.03098 A2 2.11367 -0.00012 -0.00040 -0.00039 -0.00080 2.11287 A3 2.13755 0.00027 0.00091 0.00071 0.00162 2.13918 A4 2.35543 -0.00035 -0.00452 -0.00263 -0.00714 2.34830 A5 2.07506 0.00001 -0.00045 -0.00008 -0.00054 2.07452 A6 2.21857 0.00003 0.00068 0.00022 0.00091 2.21948 A7 1.98947 -0.00004 -0.00024 -0.00014 -0.00038 1.98908 A8 1.88249 0.00005 -0.00016 -0.00021 -0.00037 1.88212 A9 1.89593 0.00005 -0.00015 0.00011 -0.00004 1.89589 A10 2.03177 -0.00011 0.00032 -0.00003 0.00030 2.03207 A11 1.85136 -0.00002 0.00007 -0.00002 0.00005 1.85142 A12 1.89404 0.00002 -0.00013 0.00011 -0.00003 1.89401 A13 1.90004 0.00001 0.00003 0.00003 0.00007 1.90011 A14 1.92328 0.00001 0.00008 0.00002 0.00010 1.92337 A15 1.87325 -0.00001 0.00025 -0.00023 0.00001 1.87326 A16 1.97983 -0.00001 -0.00002 -0.00011 -0.00013 1.97970 A17 1.86956 0.00000 0.00000 -0.00008 -0.00008 1.86947 A18 1.92673 -0.00001 -0.00014 0.00004 -0.00010 1.92663 A19 1.88677 0.00002 -0.00015 0.00036 0.00021 1.88698 A20 2.01378 -0.00014 0.00017 -0.00040 -0.00023 2.01355 A21 2.18164 0.00015 -0.00045 0.00042 -0.00004 2.18161 A22 2.08724 -0.00001 0.00026 0.00000 0.00026 2.08751 A23 1.18564 0.00011 0.00431 0.00246 0.00678 1.19242 A24 2.17913 -0.00005 0.00257 0.00131 0.00388 2.18301 A25 1.39793 -0.00013 -0.00952 -0.00322 -0.01277 1.38516 A26 2.12542 -0.00001 0.00005 0.00015 0.00019 2.12561 A27 2.12802 -0.00001 -0.00126 0.00037 -0.00088 2.12714 A28 2.02974 0.00002 0.00123 -0.00051 0.00069 2.03043 D1 -2.46449 -0.00004 0.00125 0.00349 0.00477 -2.45972 D2 0.65844 -0.00005 0.00148 0.00320 0.00470 0.66315 D3 0.00111 -0.00002 0.00027 -0.00072 -0.00044 0.00067 D4 -3.12559 -0.00003 0.00101 -0.00031 0.00072 -3.12487 D5 -3.12097 -0.00002 0.00003 -0.00042 -0.00037 -3.12134 D6 0.03552 -0.00003 0.00078 -0.00001 0.00079 0.03631 D7 -0.38784 -0.00002 -0.00429 -0.00451 -0.00880 -0.39664 D8 1.60558 0.00003 -0.00199 -0.00307 -0.00508 1.60050 D9 -2.66628 -0.00004 -0.00680 -0.00574 -0.01251 -2.67880 D10 2.13077 -0.00003 -0.00316 -0.00243 -0.00559 2.12518 D11 -2.15300 0.00000 -0.00324 -0.00251 -0.00574 -2.15874 D12 -0.00175 -0.00002 -0.00308 -0.00239 -0.00546 -0.00722 D13 -0.99655 -0.00004 -0.00245 -0.00204 -0.00448 -1.00103 D14 1.00286 0.00000 -0.00252 -0.00211 -0.00463 0.99823 D15 -3.12907 -0.00003 -0.00237 -0.00200 -0.00435 -3.13343 D16 0.94197 0.00001 -0.00209 0.00059 -0.00150 0.94047 D17 2.97205 0.00001 -0.00192 0.00037 -0.00154 2.97051 D18 -1.22820 0.00002 -0.00196 0.00060 -0.00135 -1.22955 D19 -1.18448 0.00000 -0.00200 0.00080 -0.00120 -1.18568 D20 0.84560 0.00000 -0.00182 0.00058 -0.00124 0.84436 D21 2.92853 0.00001 -0.00186 0.00081 -0.00104 2.92749 D22 3.09109 0.00001 -0.00203 0.00075 -0.00128 3.08981 D23 -1.16202 0.00001 -0.00185 0.00053 -0.00132 -1.16334 D24 0.92091 0.00002 -0.00189 0.00076 -0.00113 0.91979 D25 -0.70979 -0.00001 -0.00615 -0.00321 -0.00935 -0.71914 D26 2.46662 -0.00001 -0.00548 -0.00375 -0.00923 2.45739 D27 -2.87809 -0.00001 -0.00612 -0.00319 -0.00931 -2.88740 D28 0.29832 -0.00001 -0.00546 -0.00373 -0.00918 0.28913 D29 1.36539 -0.00001 -0.00596 -0.00332 -0.00928 1.35612 D30 -1.74139 -0.00001 -0.00529 -0.00386 -0.00915 -1.75054 D31 -1.11208 0.00002 0.00609 0.00319 0.00930 -1.10279 D32 3.10616 0.00002 0.00097 0.00046 0.00144 3.10760 D33 -0.03203 -0.00007 -0.00247 0.00060 -0.00187 -0.03390 D34 2.06568 0.00002 0.00679 0.00264 0.00944 2.07512 D35 0.00074 0.00002 0.00167 -0.00009 0.00158 0.00232 D36 -3.13745 -0.00006 -0.00178 0.00004 -0.00173 -3.13918 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.025497 0.001800 NO RMS Displacement 0.005537 0.001200 NO Predicted change in Energy=-2.279979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759553 1.294141 0.418789 2 1 0 -2.063948 2.283458 0.133730 3 1 0 -1.920085 1.023562 1.442462 4 6 0 -1.201287 0.478833 -0.450132 5 1 0 -1.051297 0.819637 -1.460916 6 6 0 -0.740600 -0.941835 -0.205667 7 1 0 -1.270047 -1.588140 -0.901732 8 1 0 0.312804 -1.015528 -0.467737 9 6 0 -0.939331 -1.492285 1.222390 10 1 0 -1.974035 -1.381107 1.525786 11 1 0 -0.727850 -2.558790 1.190886 12 6 0 -0.019895 -0.860454 2.243844 13 1 0 0.994227 -0.704334 1.917535 14 6 0 -0.364469 -0.538695 3.473251 15 1 0 0.339628 -0.119811 4.166449 16 1 0 -1.365655 -0.680986 3.837864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073622 0.000000 3 H 1.070930 1.822310 0.000000 4 C 1.315831 2.083687 2.096500 0.000000 5 H 2.063994 2.389797 3.037431 1.077186 0.000000 6 C 2.535311 3.502707 2.823172 1.513372 2.185170 7 H 3.207949 4.085552 3.569143 2.116849 2.481518 8 H 3.227253 4.110234 3.576666 2.127415 2.492992 9 C 3.013754 4.087320 2.709206 2.598318 3.543678 10 H 2.903170 3.921089 2.406717 2.821483 3.822971 11 H 4.062711 5.133235 3.783908 3.484858 4.307022 12 C 3.316552 4.302896 2.793287 3.232163 4.196635 13 H 3.717990 4.632634 3.421189 3.438897 4.233272 14 C 3.825610 4.690968 2.997448 4.138667 5.163604 15 H 4.522254 5.274060 3.719370 4.903633 5.872349 16 H 3.968169 4.795431 2.991794 4.445122 5.516137 6 7 8 9 10 6 C 0.000000 7 H 1.087442 0.000000 8 H 1.088013 1.738291 0.000000 9 C 1.543320 2.151849 2.156773 0.000000 10 H 2.170772 2.536002 3.055718 1.083984 0.000000 11 H 2.136601 2.369638 2.493120 1.087726 1.747018 12 C 2.554631 3.462232 2.736312 1.512594 2.146008 13 H 2.752093 3.722407 2.500140 2.200622 3.069539 14 C 3.720005 4.589322 4.027090 2.511210 2.663265 15 H 4.577993 5.516657 4.720032 3.490974 3.730550 16 H 4.099864 4.826576 4.633286 2.771401 2.491185 11 12 13 14 15 11 H 0.000000 12 C 2.119968 0.000000 13 H 2.632978 1.076705 0.000000 14 C 3.069531 1.316702 2.072135 0.000000 15 H 3.992756 2.091464 2.414080 1.073192 0.000000 16 H 3.307482 2.093843 3.042573 1.074971 1.825069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456056 1.378812 0.159294 2 1 0 -2.139030 2.199954 0.050044 3 1 0 -0.490772 1.613077 0.559592 4 6 0 -1.795466 0.160567 -0.204150 5 1 0 -2.776472 -0.004449 -0.617340 6 6 0 -0.955740 -1.093666 -0.094358 7 1 0 -1.503542 -1.809063 0.514451 8 1 0 -0.869831 -1.541918 -1.082013 9 6 0 0.457808 -0.923970 0.501396 10 1 0 0.401163 -0.430696 1.464980 11 1 0 0.858032 -1.920388 0.674944 12 6 0 1.411201 -0.186809 -0.412702 13 1 0 1.349033 -0.451680 -1.454466 14 6 0 2.304094 0.696907 -0.018376 15 1 0 2.976976 1.167668 -0.709284 16 1 0 2.399395 0.986450 1.012470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7425292 2.3750958 1.8581453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.7402655163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689148843 A.U. after 9 cycles Convg = 0.6065D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149230 -0.000255830 0.000259488 2 1 -0.000002360 -0.000005975 0.000034150 3 1 -0.000080351 0.000096384 0.000030943 4 6 -0.000003966 -0.000052897 -0.000026406 5 1 0.000033435 -0.000013362 0.000008783 6 6 -0.000037308 0.000100684 0.000046783 7 1 -0.000003307 -0.000040161 0.000000754 8 1 0.000022258 -0.000045577 -0.000016203 9 6 0.000157415 0.000147581 -0.000116166 10 1 -0.000044075 -0.000013721 0.000008176 11 1 0.000025637 -0.000012003 0.000005387 12 6 -0.000259722 -0.000000603 0.000289161 13 1 0.000038575 -0.000013959 -0.000057426 14 6 0.000047429 0.000088891 -0.000584790 15 1 -0.000009639 -0.000021322 0.000040420 16 1 -0.000033251 0.000041870 0.000076947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584790 RMS 0.000127332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000264944 RMS 0.000073791 Search for a local minimum. Step number 20 out of a maximum of 90 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 13 14 15 16 17 18 19 20 DE= -5.11D-06 DEPred=-2.28D-06 R= 2.24D+00 SS= 1.41D+00 RLast= 3.83D-02 DXNew= 5.0332D+00 1.1476D-01 Trust test= 2.24D+00 RLast= 3.83D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00209 0.00448 0.01293 0.01517 Eigenvalues --- 0.01846 0.02287 0.02500 0.03208 0.03542 Eigenvalues --- 0.04367 0.04825 0.05129 0.05432 0.06899 Eigenvalues --- 0.09276 0.09533 0.10659 0.11262 0.12699 Eigenvalues --- 0.13622 0.14226 0.16011 0.16112 0.16414 Eigenvalues --- 0.19970 0.23031 0.28034 0.28638 0.29008 Eigenvalues --- 0.37127 0.37200 0.37238 0.37246 0.37248 Eigenvalues --- 0.37274 0.37312 0.37574 0.37629 0.41075 Eigenvalues --- 0.58741 0.63041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.15706793D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.90325 -2.01947 -0.59438 1.04744 -0.33684 Iteration 1 RMS(Cart)= 0.00921057 RMS(Int)= 0.00008490 Iteration 2 RMS(Cart)= 0.00008026 RMS(Int)= 0.00003721 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003721 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02885 -0.00001 0.00001 0.00006 0.00007 2.02892 R2 2.02376 -0.00021 0.00007 -0.00028 -0.00023 2.02353 R3 2.48656 0.00006 0.00009 0.00008 0.00016 2.48672 R4 5.66435 -0.00026 -0.00183 -0.00527 -0.00713 5.65722 R5 2.03559 -0.00001 -0.00007 0.00003 -0.00004 2.03554 R6 2.85986 -0.00012 -0.00044 0.00016 -0.00026 2.85960 R7 2.05497 0.00002 0.00014 0.00002 0.00016 2.05513 R8 2.05605 0.00003 0.00007 -0.00013 -0.00006 2.05598 R9 2.91645 -0.00015 -0.00086 0.00032 -0.00051 2.91594 R10 2.04843 0.00004 0.00016 -0.00007 0.00009 2.04852 R11 2.05550 0.00002 -0.00003 0.00000 -0.00003 2.05547 R12 2.85839 -0.00011 -0.00029 -0.00038 -0.00065 2.85774 R13 2.03468 0.00005 0.00017 -0.00003 0.00014 2.03481 R14 2.48821 -0.00026 -0.00014 -0.00042 -0.00054 2.48767 R15 2.02804 0.00001 -0.00012 0.00008 -0.00004 2.02800 R16 2.03140 0.00005 0.00014 -0.00004 0.00010 2.03150 A1 2.03098 -0.00013 -0.00141 0.00003 -0.00133 2.02966 A2 2.11287 -0.00007 -0.00114 0.00030 -0.00078 2.11209 A3 2.13918 0.00020 0.00256 -0.00032 0.00213 2.14130 A4 2.34830 -0.00025 -0.01142 -0.00109 -0.01260 2.33570 A5 2.07452 0.00001 -0.00043 -0.00003 -0.00042 2.07410 A6 2.21948 0.00002 0.00063 -0.00003 0.00052 2.22001 A7 1.98908 -0.00003 -0.00022 0.00006 -0.00011 1.98897 A8 1.88212 0.00006 -0.00040 0.00074 0.00036 1.88248 A9 1.89589 0.00005 0.00040 -0.00035 0.00006 1.89595 A10 2.03207 -0.00010 -0.00023 -0.00015 -0.00042 2.03165 A11 1.85142 -0.00002 -0.00004 0.00000 -0.00004 1.85138 A12 1.89401 0.00001 0.00001 0.00015 0.00019 1.89420 A13 1.90011 0.00001 0.00026 -0.00036 -0.00011 1.90000 A14 1.92337 0.00001 0.00048 -0.00018 0.00032 1.92369 A15 1.87326 0.00000 0.00011 0.00035 0.00048 1.87374 A16 1.97970 -0.00001 -0.00075 -0.00023 -0.00106 1.97865 A17 1.86947 0.00000 -0.00030 0.00026 -0.00005 1.86942 A18 1.92663 0.00001 0.00004 0.00007 0.00013 1.92675 A19 1.88698 0.00000 0.00045 -0.00023 0.00025 1.88723 A20 2.01355 -0.00011 -0.00088 0.00020 -0.00069 2.01286 A21 2.18161 0.00013 0.00059 -0.00011 0.00051 2.18212 A22 2.08751 -0.00002 0.00030 -0.00007 0.00021 2.08771 A23 1.19242 0.00007 0.00795 0.00259 0.01043 1.20285 A24 2.18301 0.00000 0.00454 0.00158 0.00618 2.18918 A25 1.38516 -0.00002 -0.01444 -0.00298 -0.01740 1.36777 A26 2.12561 0.00000 0.00018 0.00002 0.00020 2.12582 A27 2.12714 0.00005 -0.00051 0.00012 -0.00039 2.12674 A28 2.03043 -0.00005 0.00031 -0.00014 0.00019 2.03062 D1 -2.45972 -0.00003 0.01192 0.00301 0.01485 -2.44487 D2 0.66315 -0.00003 0.01264 0.00336 0.01593 0.67907 D3 0.00067 -0.00001 -0.00050 0.00120 0.00066 0.00133 D4 -3.12487 -0.00003 0.00069 0.00082 0.00145 -3.12342 D5 -3.12134 0.00000 -0.00125 0.00083 -0.00046 -3.12180 D6 0.03631 -0.00002 -0.00006 0.00045 0.00032 0.03663 D7 -0.39664 -0.00004 -0.01680 -0.00492 -0.02169 -0.41833 D8 1.60050 0.00001 -0.01232 -0.00355 -0.01586 1.58464 D9 -2.67880 -0.00007 -0.02134 -0.00558 -0.02693 -2.70573 D10 2.12518 -0.00001 -0.01072 -0.00163 -0.01236 2.11282 D11 -2.15874 0.00002 -0.01077 -0.00143 -0.01219 -2.17093 D12 -0.00722 0.00000 -0.01027 -0.00231 -0.01260 -0.01982 D13 -1.00103 -0.00003 -0.00958 -0.00200 -0.01160 -1.01263 D14 0.99823 0.00000 -0.00962 -0.00179 -0.01143 0.98680 D15 -3.13343 -0.00002 -0.00912 -0.00267 -0.01184 3.13792 D16 0.94047 0.00002 0.00174 0.00024 0.00199 0.94246 D17 2.97051 0.00002 0.00170 0.00065 0.00237 2.97288 D18 -1.22955 0.00001 0.00187 0.00046 0.00237 -1.22719 D19 -1.18568 0.00000 0.00242 -0.00074 0.00166 -1.18401 D20 0.84436 0.00000 0.00238 -0.00034 0.00204 0.84640 D21 2.92749 -0.00001 0.00255 -0.00053 0.00204 2.92952 D22 3.08981 0.00001 0.00232 -0.00063 0.00167 3.09148 D23 -1.16334 0.00002 0.00228 -0.00022 0.00205 -1.16129 D24 0.91979 0.00001 0.00245 -0.00041 0.00204 0.92183 D25 -0.71914 0.00000 -0.01014 -0.00334 -0.01348 -0.73262 D26 2.45739 0.00001 -0.01055 -0.00390 -0.01447 2.44292 D27 -2.88740 0.00000 -0.01024 -0.00299 -0.01321 -2.90061 D28 0.28913 0.00000 -0.01065 -0.00354 -0.01420 0.27494 D29 1.35612 0.00000 -0.01016 -0.00320 -0.01336 1.34275 D30 -1.75054 0.00000 -0.01057 -0.00376 -0.01435 -1.76489 D31 -1.10279 0.00001 0.01104 0.00331 0.01442 -1.08837 D32 3.10760 -0.00003 0.00179 0.00018 0.00201 3.10961 D33 -0.03390 0.00000 -0.00167 0.00139 -0.00028 -0.03418 D34 2.07512 0.00001 0.01064 0.00273 0.01340 2.08852 D35 0.00232 -0.00002 0.00139 -0.00040 0.00100 0.00332 D36 -3.13918 0.00001 -0.00207 0.00080 -0.00129 -3.14047 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.038877 0.001800 NO RMS Displacement 0.009238 0.001200 NO Predicted change in Energy=-2.290666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764692 1.290598 0.423381 2 1 0 -2.066472 2.281300 0.140223 3 1 0 -1.936562 1.015949 1.443997 4 6 0 -1.197966 0.480279 -0.444860 5 1 0 -1.038233 0.827391 -1.451974 6 6 0 -0.740470 -0.942103 -0.205281 7 1 0 -1.272404 -1.585412 -0.902356 8 1 0 0.312367 -1.017642 -0.468956 9 6 0 -0.938357 -1.495479 1.221468 10 1 0 -1.972684 -1.384318 1.526323 11 1 0 -0.727455 -2.562023 1.187998 12 6 0 -0.017466 -0.865497 2.242244 13 1 0 0.999304 -0.721340 1.918445 14 6 0 -0.363647 -0.531108 3.467517 15 1 0 0.341268 -0.112514 4.160026 16 1 0 -1.367922 -0.660414 3.828609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073657 0.000000 3 H 1.070808 1.821486 0.000000 4 C 1.315916 2.083338 2.097676 0.000000 5 H 2.063797 2.388769 3.037960 1.077163 0.000000 6 C 2.535587 3.502568 2.825726 1.513233 2.184952 7 H 3.204896 4.082766 3.565608 2.117056 2.485666 8 H 3.230853 4.112541 3.585048 2.127312 2.488894 9 C 3.013636 4.087272 2.711680 2.597627 3.543020 10 H 2.900848 3.920054 2.401950 2.821785 3.825586 11 H 4.062411 5.133086 3.785414 3.484710 4.307454 12 C 3.318103 4.303399 2.803564 3.228811 4.189878 13 H 3.731325 4.645094 3.444210 3.443413 4.232003 14 C 3.814224 4.677620 2.993674 4.126219 5.148008 15 H 4.512904 5.261783 3.720047 4.891382 5.854997 16 H 3.944547 4.769259 2.969835 4.426353 5.496073 6 7 8 9 10 6 C 0.000000 7 H 1.087526 0.000000 8 H 1.087978 1.738304 0.000000 9 C 1.543048 2.151814 2.156426 0.000000 10 H 2.170797 2.535609 3.055658 1.084032 0.000000 11 H 2.136711 2.370721 2.492356 1.087710 1.747011 12 C 2.553229 3.461452 2.735423 1.512250 2.145831 13 H 2.754226 3.723466 2.501871 2.199908 3.070180 14 C 3.714884 4.586195 4.023622 2.510984 2.661804 15 H 4.573213 5.513717 4.716732 3.490724 3.729376 16 H 4.092104 4.821491 4.628180 2.771109 2.488030 11 12 13 14 15 11 H 0.000000 12 C 2.119839 0.000000 13 H 2.627425 1.076777 0.000000 14 C 3.074602 1.316417 2.072064 0.000000 15 H 3.996900 2.091306 2.414201 1.073170 0.000000 16 H 3.316495 2.093405 3.042400 1.075024 1.825202 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453750 1.378590 0.160955 2 1 0 -2.135214 2.200292 0.046272 3 1 0 -0.493676 1.612655 0.573387 4 6 0 -1.790547 0.161648 -0.209525 5 1 0 -2.767052 -0.000590 -0.634257 6 6 0 -0.954738 -1.094415 -0.092888 7 1 0 -1.505461 -1.805938 0.517974 8 1 0 -0.868175 -1.547057 -1.078443 9 6 0 0.457989 -0.925608 0.504359 10 1 0 0.401150 -0.429610 1.466586 11 1 0 0.856796 -1.922030 0.681020 12 6 0 1.412486 -0.192185 -0.411024 13 1 0 1.359002 -0.469593 -1.450078 14 6 0 2.295701 0.702770 -0.021230 15 1 0 2.968858 1.171635 -0.713125 16 1 0 2.380931 1.005431 1.006782 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7212688 2.3844201 1.8626529 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.8065887790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689155601 A.U. after 9 cycles Convg = 0.8473D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065630 -0.000103163 -0.000000188 2 1 0.000032676 0.000014323 0.000026320 3 1 0.000030489 -0.000092325 0.000051720 4 6 -0.000065966 0.000006641 0.000077548 5 1 0.000000157 -0.000007732 -0.000008882 6 6 0.000002195 0.000051393 -0.000017378 7 1 0.000006395 0.000008803 -0.000006310 8 1 0.000023208 -0.000024212 -0.000011396 9 6 0.000042951 0.000076781 0.000011319 10 1 -0.000012660 -0.000012753 -0.000003588 11 1 0.000009394 -0.000023867 -0.000013012 12 6 -0.000063089 -0.000050749 0.000053172 13 1 0.000015094 -0.000006745 -0.000019238 14 6 -0.000120355 0.000247940 -0.000350757 15 1 0.000002170 -0.000073605 0.000075318 16 1 0.000031709 -0.000010728 0.000135353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350757 RMS 0.000078067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000173545 RMS 0.000036476 Search for a local minimum. Step number 21 out of a maximum of 90 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 13 14 15 16 17 18 19 20 21 DE= -6.76D-06 DEPred=-2.29D-06 R= 2.95D+00 SS= 1.41D+00 RLast= 7.10D-02 DXNew= 5.0332D+00 2.1306D-01 Trust test= 2.95D+00 RLast= 7.10D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00066 0.00188 0.00373 0.01157 0.01373 Eigenvalues --- 0.01849 0.02228 0.02493 0.03081 0.03531 Eigenvalues --- 0.04478 0.05088 0.05379 0.05845 0.07020 Eigenvalues --- 0.09178 0.09479 0.10687 0.11360 0.12495 Eigenvalues --- 0.13117 0.14199 0.15998 0.16110 0.16176 Eigenvalues --- 0.19178 0.22305 0.27606 0.28385 0.28780 Eigenvalues --- 0.37072 0.37207 0.37234 0.37238 0.37247 Eigenvalues --- 0.37253 0.37338 0.37367 0.37614 0.39699 Eigenvalues --- 0.57518 0.62764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.36904923D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88312 -1.11031 -0.31802 0.86139 -0.31618 Iteration 1 RMS(Cart)= 0.00564599 RMS(Int)= 0.00001803 Iteration 2 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02892 0.00000 0.00002 0.00002 0.00004 2.02895 R2 2.02353 -0.00005 -0.00019 0.00015 -0.00004 2.02349 R3 2.48672 -0.00008 -0.00005 0.00001 -0.00005 2.48667 R4 5.65722 -0.00017 -0.01139 -0.00543 -0.01682 5.64040 R5 2.03554 0.00001 -0.00004 0.00001 -0.00002 2.03552 R6 2.85960 -0.00006 -0.00022 -0.00002 -0.00024 2.85936 R7 2.05513 0.00000 0.00011 -0.00012 -0.00001 2.05512 R8 2.05598 0.00003 0.00000 0.00003 0.00003 2.05601 R9 2.91594 -0.00002 -0.00025 0.00015 -0.00010 2.91584 R10 2.04852 0.00001 0.00005 -0.00001 0.00003 2.04856 R11 2.05547 0.00003 0.00004 0.00000 0.00004 2.05551 R12 2.85774 -0.00004 -0.00047 -0.00003 -0.00051 2.85722 R13 2.03481 0.00002 0.00010 0.00001 0.00012 2.03493 R14 2.48767 -0.00002 -0.00046 0.00026 -0.00020 2.48747 R15 2.02800 0.00002 0.00010 -0.00003 0.00007 2.02806 R16 2.03150 0.00002 0.00009 -0.00002 0.00007 2.03157 A1 2.02966 -0.00005 -0.00082 0.00014 -0.00068 2.02898 A2 2.11209 -0.00002 -0.00046 0.00007 -0.00038 2.11171 A3 2.14130 0.00007 0.00128 -0.00021 0.00106 2.14236 A4 2.33570 -0.00004 -0.00546 0.00086 -0.00462 2.33108 A5 2.07410 0.00000 -0.00013 0.00004 -0.00009 2.07402 A6 2.22001 0.00002 0.00010 -0.00014 -0.00004 2.21997 A7 1.98897 -0.00002 0.00003 0.00010 0.00012 1.98909 A8 1.88248 0.00001 0.00056 -0.00040 0.00017 1.88265 A9 1.89595 0.00003 0.00004 0.00029 0.00032 1.89627 A10 2.03165 -0.00006 -0.00045 -0.00022 -0.00066 2.03099 A11 1.85138 -0.00001 -0.00012 0.00014 0.00001 1.85139 A12 1.89420 0.00002 0.00025 -0.00013 0.00011 1.89431 A13 1.90000 0.00002 -0.00025 0.00035 0.00010 1.90010 A14 1.92369 0.00000 0.00004 0.00010 0.00014 1.92383 A15 1.87374 -0.00001 0.00029 -0.00015 0.00013 1.87387 A16 1.97865 0.00000 -0.00065 -0.00013 -0.00078 1.97787 A17 1.86942 0.00000 0.00000 0.00005 0.00005 1.86947 A18 1.92675 0.00000 0.00014 0.00003 0.00017 1.92692 A19 1.88723 0.00001 0.00022 0.00011 0.00034 1.88756 A20 2.01286 -0.00004 -0.00066 0.00012 -0.00054 2.01232 A21 2.18212 0.00005 0.00072 -0.00016 0.00056 2.18268 A22 2.08771 -0.00001 -0.00002 0.00004 0.00002 2.08773 A23 1.20285 0.00000 0.00541 0.00141 0.00682 1.20967 A24 2.18918 0.00006 0.00205 0.00113 0.00318 2.19236 A25 1.36777 0.00007 -0.00610 -0.00192 -0.00803 1.35974 A26 2.12582 0.00001 0.00009 -0.00007 0.00001 2.12583 A27 2.12674 0.00008 0.00063 0.00013 0.00078 2.12752 A28 2.03062 -0.00009 -0.00074 -0.00005 -0.00079 2.02984 D1 -2.44487 0.00002 0.00827 0.00081 0.00911 -2.43577 D2 0.67907 0.00000 0.00848 0.00087 0.00936 0.68843 D3 0.00133 -0.00002 0.00044 -0.00110 -0.00065 0.00068 D4 -3.12342 -0.00003 0.00044 -0.00088 -0.00044 -3.12386 D5 -3.12180 0.00001 0.00023 -0.00116 -0.00091 -3.12271 D6 0.03663 0.00000 0.00023 -0.00094 -0.00070 0.03594 D7 -0.41833 -0.00002 -0.01099 -0.00117 -0.01215 -0.43048 D8 1.58464 -0.00001 -0.00776 -0.00052 -0.00827 1.57637 D9 -2.70573 -0.00006 -0.01270 -0.00179 -0.01448 -2.72020 D10 2.11282 0.00001 -0.00597 0.00105 -0.00491 2.10791 D11 -2.17093 0.00001 -0.00580 0.00115 -0.00465 -2.17557 D12 -0.01982 0.00001 -0.00643 0.00169 -0.00473 -0.02454 D13 -1.01263 0.00000 -0.00597 0.00126 -0.00470 -1.01733 D14 0.98680 0.00000 -0.00580 0.00136 -0.00443 0.98237 D15 3.13792 0.00000 -0.00643 0.00190 -0.00452 3.13340 D16 0.94246 0.00000 0.00331 -0.00116 0.00215 0.94461 D17 2.97288 0.00000 0.00350 -0.00114 0.00236 2.97524 D18 -1.22719 0.00000 0.00358 -0.00118 0.00241 -1.22478 D19 -1.18401 0.00001 0.00269 -0.00038 0.00231 -1.18170 D20 0.84640 0.00000 0.00287 -0.00035 0.00252 0.84893 D21 2.92952 0.00001 0.00295 -0.00039 0.00256 2.93209 D22 3.09148 0.00001 0.00283 -0.00065 0.00218 3.09366 D23 -1.16129 0.00000 0.00302 -0.00063 0.00239 -1.15890 D24 0.92183 0.00001 0.00310 -0.00067 0.00243 0.92426 D25 -0.73262 0.00000 -0.00682 -0.00211 -0.00893 -0.74155 D26 2.44292 0.00000 -0.00806 -0.00224 -0.01029 2.43263 D27 -2.90061 0.00000 -0.00650 -0.00216 -0.00865 -2.90926 D28 0.27494 0.00000 -0.00773 -0.00230 -0.01002 0.26491 D29 1.34275 -0.00001 -0.00671 -0.00230 -0.00901 1.33375 D30 -1.76489 -0.00001 -0.00795 -0.00243 -0.01038 -1.77526 D31 -1.08837 0.00001 0.00590 0.00168 0.00760 -1.08077 D32 3.10961 -0.00005 0.00082 -0.00035 0.00047 3.11008 D33 -0.03418 0.00004 0.00177 0.00017 0.00194 -0.03223 D34 2.08852 0.00001 0.00463 0.00154 0.00619 2.09471 D35 0.00332 -0.00006 -0.00045 -0.00049 -0.00094 0.00237 D36 -3.14047 0.00004 0.00050 0.00003 0.00053 -3.13994 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.025096 0.001800 NO RMS Displacement 0.005650 0.001200 NO Predicted change in Energy=-1.262982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765724 1.287970 0.427817 2 1 0 -2.065715 2.279911 0.147036 3 1 0 -1.942073 1.010437 1.446865 4 6 0 -1.196455 0.480647 -0.441512 5 1 0 -1.033509 0.831401 -1.446835 6 6 0 -0.740327 -0.942658 -0.205628 7 1 0 -1.273836 -1.583989 -0.903317 8 1 0 0.312158 -1.019117 -0.470515 9 6 0 -0.937605 -1.498064 1.220360 10 1 0 -1.971948 -1.388089 1.525656 11 1 0 -0.725781 -2.564404 1.185617 12 6 0 -0.016929 -0.868001 2.240877 13 1 0 1.001467 -0.730615 1.919046 14 6 0 -0.364904 -0.524632 3.463041 15 1 0 0.340271 -0.105997 4.155314 16 1 0 -1.370483 -0.647134 3.822980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073676 0.000000 3 H 1.070786 1.821100 0.000000 4 C 1.315891 2.083111 2.098236 0.000000 5 H 2.063714 2.388316 3.038264 1.077151 0.000000 6 C 2.535427 3.502282 2.826572 1.513107 2.184912 7 H 3.203438 4.081670 3.563838 2.117067 2.487424 8 H 3.232219 4.113300 3.588453 2.127451 2.487658 9 C 3.012621 4.086288 2.711612 2.596944 3.542532 10 H 2.899840 3.919644 2.400006 2.821935 3.826553 11 H 4.061592 5.132393 3.785117 3.484455 4.307668 12 C 3.315672 4.300121 2.804490 3.225732 4.185765 13 H 3.735745 4.648752 3.452339 3.445324 4.232043 14 C 3.802684 4.664130 2.984772 4.116747 5.137387 15 H 4.502510 5.248583 3.713653 4.882263 5.843806 16 H 3.927846 4.750105 2.952994 4.414529 5.483664 6 7 8 9 10 6 C 0.000000 7 H 1.087523 0.000000 8 H 1.087996 1.738325 0.000000 9 C 1.542995 2.151845 2.156468 0.000000 10 H 2.170862 2.534886 3.055810 1.084050 0.000000 11 H 2.136781 2.371756 2.491587 1.087731 1.747076 12 C 2.552305 3.460984 2.735467 1.511978 2.145724 13 H 2.755548 3.724377 2.503674 2.199350 3.070541 14 C 3.711444 4.584046 4.021914 2.511011 2.661130 15 H 4.570066 5.511764 4.715175 3.490669 3.728970 16 H 4.088289 4.819224 4.626419 2.772201 2.487664 11 12 13 14 15 11 H 0.000000 12 C 2.119865 0.000000 13 H 2.623754 1.076838 0.000000 14 C 3.078565 1.316311 2.072032 0.000000 15 H 3.999916 2.091246 2.414171 1.073205 0.000000 16 H 3.323740 2.093787 3.042710 1.075060 1.824817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448590 1.379495 0.161804 2 1 0 -2.127336 2.203095 0.044466 3 1 0 -0.490256 1.611342 0.579447 4 6 0 -1.787180 0.163950 -0.211526 5 1 0 -2.762318 0.005018 -0.640595 6 6 0 -0.955503 -1.094482 -0.092543 7 1 0 -1.508600 -1.803375 0.519226 8 1 0 -0.869578 -1.549105 -1.077261 9 6 0 0.457217 -0.928272 0.505311 10 1 0 0.400985 -0.432384 1.467651 11 1 0 0.854431 -1.925388 0.681775 12 6 0 1.412252 -0.196032 -0.410010 13 1 0 1.363681 -0.479658 -1.447689 14 6 0 2.289383 0.705689 -0.022436 15 1 0 2.962989 1.173541 -0.714634 16 1 0 2.370528 1.014826 1.004016 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7055566 2.3931834 1.8666242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.8751834770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689158681 A.U. after 9 cycles Convg = 0.4893D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030741 0.000060129 -0.000054750 2 1 0.000003755 0.000009593 0.000005868 3 1 0.000114625 -0.000150981 0.000007045 4 6 -0.000047363 0.000005265 0.000067715 5 1 0.000020157 0.000009956 -0.000005704 6 6 -0.000036027 0.000006131 -0.000018718 7 1 0.000008035 -0.000006395 -0.000021425 8 1 -0.000000713 0.000011134 0.000010229 9 6 -0.000000729 -0.000007526 0.000023832 10 1 0.000003398 -0.000003205 -0.000011985 11 1 -0.000003830 -0.000013046 0.000002865 12 6 0.000006198 -0.000001800 -0.000007810 13 1 -0.000008905 -0.000000773 0.000020322 14 6 -0.000063511 0.000137063 -0.000070128 15 1 0.000015959 -0.000046170 0.000029500 16 1 0.000019692 -0.000009376 0.000023145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150981 RMS 0.000042608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000099341 RMS 0.000021916 Search for a local minimum. Step number 22 out of a maximum of 90 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 13 14 15 16 17 18 19 20 21 22 DE= -3.08D-06 DEPred=-1.26D-06 R= 2.44D+00 SS= 1.41D+00 RLast= 4.31D-02 DXNew= 5.0332D+00 1.2940D-01 Trust test= 2.44D+00 RLast= 4.31D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00067 0.00175 0.00333 0.00877 0.01375 Eigenvalues --- 0.01855 0.02167 0.02481 0.03003 0.03579 Eigenvalues --- 0.04404 0.04923 0.05228 0.05565 0.07135 Eigenvalues --- 0.09310 0.09611 0.11010 0.11456 0.12391 Eigenvalues --- 0.12854 0.14134 0.15956 0.16120 0.16305 Eigenvalues --- 0.19335 0.22211 0.27789 0.28369 0.28703 Eigenvalues --- 0.37019 0.37214 0.37235 0.37238 0.37246 Eigenvalues --- 0.37251 0.37302 0.37409 0.37661 0.39977 Eigenvalues --- 0.57230 0.62726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.58092570D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47704 -0.43813 -0.46960 0.52636 -0.09568 Iteration 1 RMS(Cart)= 0.00225929 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02895 0.00001 0.00003 -0.00005 -0.00002 2.02893 R2 2.02349 0.00000 -0.00006 -0.00001 -0.00007 2.02342 R3 2.48667 -0.00007 -0.00001 -0.00010 -0.00011 2.48656 R4 5.64040 -0.00007 -0.00760 -0.00483 -0.01243 5.62798 R5 2.03552 0.00001 0.00000 0.00001 0.00000 2.03552 R6 2.85936 0.00000 -0.00005 0.00001 -0.00005 2.85931 R7 2.05512 0.00001 -0.00002 0.00004 0.00002 2.05514 R8 2.05601 0.00000 0.00002 -0.00003 -0.00001 2.05600 R9 2.91584 0.00003 0.00005 0.00011 0.00015 2.91599 R10 2.04856 -0.00001 0.00001 -0.00003 -0.00002 2.04854 R11 2.05551 0.00001 0.00003 0.00000 0.00003 2.05554 R12 2.85722 0.00003 -0.00020 0.00008 -0.00012 2.85710 R13 2.03493 -0.00001 0.00004 -0.00004 0.00000 2.03493 R14 2.48747 0.00000 -0.00008 -0.00005 -0.00014 2.48733 R15 2.02806 0.00001 0.00005 0.00001 0.00006 2.02812 R16 2.03157 -0.00001 0.00002 -0.00002 0.00000 2.03157 A1 2.02898 0.00002 -0.00003 0.00021 0.00018 2.02916 A2 2.11171 0.00003 0.00013 0.00008 0.00020 2.11191 A3 2.14236 -0.00005 -0.00009 -0.00029 -0.00038 2.14198 A4 2.33108 0.00010 -0.00060 0.00190 0.00130 2.33238 A5 2.07402 0.00000 0.00013 0.00009 0.00021 2.07423 A6 2.21997 0.00000 -0.00031 -0.00006 -0.00036 2.21961 A7 1.98909 0.00000 0.00018 -0.00002 0.00016 1.98925 A8 1.88265 0.00000 0.00020 0.00015 0.00035 1.88299 A9 1.89627 -0.00001 0.00014 -0.00018 -0.00003 1.89624 A10 2.03099 0.00000 -0.00041 0.00007 -0.00033 2.03066 A11 1.85139 0.00000 0.00000 0.00002 0.00002 1.85141 A12 1.89431 0.00001 0.00007 0.00009 0.00015 1.89446 A13 1.90010 0.00000 0.00003 -0.00015 -0.00013 1.89998 A14 1.92383 -0.00002 0.00006 -0.00022 -0.00016 1.92367 A15 1.87387 0.00000 0.00008 -0.00004 0.00004 1.87391 A16 1.97787 0.00002 -0.00037 0.00024 -0.00013 1.97774 A17 1.86947 0.00000 0.00006 0.00000 0.00006 1.86953 A18 1.92692 0.00000 0.00013 -0.00003 0.00009 1.92701 A19 1.88756 -0.00001 0.00006 0.00005 0.00011 1.88767 A20 2.01232 0.00002 -0.00014 0.00003 -0.00011 2.01221 A21 2.18268 0.00000 0.00022 0.00003 0.00024 2.18292 A22 2.08773 -0.00002 -0.00006 -0.00006 -0.00012 2.08761 A23 1.20967 -0.00003 0.00149 0.00084 0.00235 1.21202 A24 2.19236 0.00004 0.00099 -0.00003 0.00096 2.19332 A25 1.35974 0.00003 -0.00096 -0.00100 -0.00196 1.35778 A26 2.12583 0.00002 -0.00004 0.00003 -0.00001 2.12582 A27 2.12752 0.00000 0.00053 -0.00014 0.00038 2.12790 A28 2.02984 -0.00002 -0.00049 0.00012 -0.00038 2.02946 D1 -2.43577 0.00003 0.00361 -0.00127 0.00234 -2.43343 D2 0.68843 0.00001 0.00389 -0.00151 0.00239 0.69082 D3 0.00068 0.00001 -0.00009 0.00060 0.00051 0.00119 D4 -3.12386 0.00000 -0.00030 0.00027 -0.00003 -3.12389 D5 -3.12271 0.00003 -0.00039 0.00085 0.00046 -3.12225 D6 0.03594 0.00002 -0.00060 0.00052 -0.00008 0.03586 D7 -0.43048 -0.00002 -0.00432 0.00096 -0.00335 -0.43383 D8 1.57637 -0.00002 -0.00350 0.00152 -0.00199 1.57438 D9 -2.72020 -0.00002 -0.00469 0.00097 -0.00373 -2.72393 D10 2.10791 0.00002 -0.00116 0.00159 0.00043 2.10834 D11 -2.17557 0.00001 -0.00098 0.00160 0.00062 -2.17496 D12 -0.02454 0.00001 -0.00112 0.00130 0.00018 -0.02436 D13 -1.01733 0.00001 -0.00136 0.00127 -0.00009 -1.01743 D14 0.98237 0.00000 -0.00118 0.00128 0.00009 0.98246 D15 3.13340 0.00000 -0.00132 0.00098 -0.00034 3.13306 D16 0.94461 0.00001 0.00106 -0.00035 0.00071 0.94533 D17 2.97524 0.00000 0.00121 -0.00049 0.00072 2.97596 D18 -1.22478 0.00000 0.00113 -0.00032 0.00081 -1.22397 D19 -1.18170 0.00000 0.00104 -0.00067 0.00037 -1.18134 D20 0.84893 -0.00001 0.00119 -0.00081 0.00037 0.84930 D21 2.93209 0.00000 0.00110 -0.00064 0.00046 2.93255 D22 3.09366 0.00000 0.00098 -0.00065 0.00033 3.09399 D23 -1.15890 -0.00001 0.00113 -0.00080 0.00034 -1.15856 D24 0.92426 0.00000 0.00105 -0.00062 0.00042 0.92468 D25 -0.74155 -0.00001 -0.00182 -0.00185 -0.00368 -0.74523 D26 2.43263 -0.00001 -0.00246 -0.00181 -0.00427 2.42836 D27 -2.90926 0.00000 -0.00173 -0.00172 -0.00345 -2.91271 D28 0.26491 0.00000 -0.00236 -0.00168 -0.00404 0.26087 D29 1.33375 0.00000 -0.00190 -0.00173 -0.00363 1.33012 D30 -1.77526 0.00000 -0.00254 -0.00168 -0.00422 -1.77948 D31 -1.08077 0.00000 0.00173 0.00044 0.00216 -1.07861 D32 3.11008 -0.00003 -0.00020 0.00006 -0.00014 3.10994 D33 -0.03223 0.00001 0.00135 -0.00008 0.00127 -0.03096 D34 2.09471 0.00001 0.00107 0.00049 0.00155 2.09626 D35 0.00237 -0.00003 -0.00086 0.00011 -0.00075 0.00162 D36 -3.13994 0.00001 0.00069 -0.00003 0.00066 -3.13928 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009809 0.001800 NO RMS Displacement 0.002259 0.001200 NO Predicted change in Energy=-5.421974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765156 1.286936 0.429930 2 1 0 -2.065394 2.279209 0.150629 3 1 0 -1.940711 1.007925 1.448674 4 6 0 -1.196486 0.480593 -0.440611 5 1 0 -1.033665 0.832408 -1.445586 6 6 0 -0.740362 -0.942907 -0.206048 7 1 0 -1.273811 -1.583918 -0.904090 8 1 0 0.312126 -1.019076 -0.470984 9 6 0 -0.937348 -1.499035 1.219787 10 1 0 -1.971770 -1.389651 1.524988 11 1 0 -0.724973 -2.565267 1.184645 12 6 0 -0.017036 -0.868748 2.240399 13 1 0 1.002056 -0.733921 1.919696 14 6 0 -0.366005 -0.521722 3.461169 15 1 0 0.339171 -0.103218 4.153568 16 1 0 -1.372029 -0.641943 3.820635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073665 0.000000 3 H 1.070750 1.821161 0.000000 4 C 1.315833 2.083168 2.097939 0.000000 5 H 2.063791 2.388640 3.038137 1.077153 0.000000 6 C 2.535128 3.502137 2.825719 1.513083 2.185000 7 H 3.203566 4.082008 3.563412 2.117309 2.487875 8 H 3.231786 4.113112 3.587352 2.127402 2.487769 9 C 3.011773 4.085427 2.709977 2.596728 3.542473 10 H 2.899303 3.918949 2.398992 2.821782 3.826473 11 H 4.060918 5.131752 3.783575 3.484400 4.307854 12 C 3.313713 4.297969 2.801652 3.224846 4.184966 13 H 3.736406 4.649495 3.451923 3.446691 4.233518 14 C 3.797009 4.657554 2.978197 4.113176 5.133778 15 H 4.497355 5.242272 3.707958 4.879094 5.840428 16 H 3.920715 4.741606 2.944769 4.410115 5.479168 6 7 8 9 10 6 C 0.000000 7 H 1.087532 0.000000 8 H 1.087991 1.738339 0.000000 9 C 1.543077 2.152037 2.156444 0.000000 10 H 2.170813 2.534818 3.055717 1.084039 0.000000 11 H 2.136894 2.372147 2.491463 1.087746 1.747115 12 C 2.552215 3.461034 2.735423 1.511914 2.145725 13 H 2.756535 3.725028 2.504529 2.199218 3.070736 14 C 3.710259 4.583433 4.021075 2.511049 2.660936 15 H 4.569105 5.511269 4.714446 3.490684 3.728913 16 H 4.087023 4.818712 4.625646 2.772718 2.487721 11 12 13 14 15 11 H 0.000000 12 C 2.119899 0.000000 13 H 2.622358 1.076837 0.000000 14 C 3.080178 1.316239 2.071897 0.000000 15 H 4.001074 2.091204 2.413998 1.073236 0.000000 16 H 3.326606 2.093942 3.042747 1.075060 1.824630 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445331 1.380212 0.161806 2 1 0 -2.122431 2.205191 0.044751 3 1 0 -0.486436 1.609857 0.579286 4 6 0 -1.786203 0.165376 -0.211553 5 1 0 -2.761486 0.008134 -0.640923 6 6 0 -0.956409 -1.094276 -0.092638 7 1 0 -1.510397 -1.802731 0.518847 8 1 0 -0.870805 -1.548707 -1.077466 9 6 0 0.456548 -0.929687 0.505315 10 1 0 0.400618 -0.434310 1.467924 11 1 0 0.852909 -1.927262 0.681196 12 6 0 1.412013 -0.197677 -0.409634 13 1 0 1.365461 -0.483197 -1.446885 14 6 0 2.286857 0.706371 -0.022556 15 1 0 2.960967 1.173768 -0.714619 16 1 0 2.366754 1.017350 1.003437 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999428 2.3970943 1.8683109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.9089705650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689159624 A.U. after 9 cycles Convg = 0.2319D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081558 0.000087745 -0.000036372 2 1 0.000015248 0.000016504 0.000003296 3 1 0.000082568 -0.000109345 0.000009981 4 6 -0.000000334 -0.000021717 0.000004096 5 1 -0.000004498 0.000002590 -0.000007505 6 6 0.000017326 -0.000003171 0.000024794 7 1 -0.000001848 0.000010467 -0.000005689 8 1 0.000005242 0.000008281 -0.000001747 9 6 -0.000024309 -0.000037598 -0.000010179 10 1 0.000000206 -0.000003896 0.000004904 11 1 -0.000008376 -0.000002492 0.000008405 12 6 0.000025348 0.000018764 -0.000088503 13 1 -0.000005362 0.000000843 0.000012017 14 6 -0.000027579 0.000043163 0.000119940 15 1 0.000012045 -0.000020929 -0.000005154 16 1 -0.000004121 0.000010791 -0.000032284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119940 RMS 0.000037331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090451 RMS 0.000018755 Search for a local minimum. Step number 23 out of a maximum of 90 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 13 14 15 16 17 18 19 20 21 22 23 DE= -9.44D-07 DEPred=-5.42D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.77D-02 DXMaxT set to 2.99D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00075 0.00144 0.00341 0.00710 0.01372 Eigenvalues --- 0.01891 0.02068 0.02478 0.02907 0.03510 Eigenvalues --- 0.03868 0.04770 0.05150 0.05437 0.06936 Eigenvalues --- 0.09281 0.09570 0.10776 0.11172 0.12531 Eigenvalues --- 0.13036 0.14257 0.15955 0.16110 0.16215 Eigenvalues --- 0.19464 0.22491 0.27715 0.28428 0.28722 Eigenvalues --- 0.37033 0.37207 0.37231 0.37239 0.37248 Eigenvalues --- 0.37251 0.37294 0.37391 0.37654 0.40217 Eigenvalues --- 0.58537 0.62494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.22797864D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.83384 -0.78936 -0.39522 0.64005 -0.28931 Iteration 1 RMS(Cart)= 0.00183562 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02893 0.00001 -0.00004 0.00004 0.00000 2.02893 R2 2.02342 0.00002 0.00004 -0.00005 -0.00001 2.02342 R3 2.48656 0.00000 -0.00014 0.00015 0.00002 2.48658 R4 5.62798 -0.00002 -0.00793 -0.00246 -0.01038 5.61759 R5 2.03552 0.00001 0.00001 0.00000 0.00001 2.03554 R6 2.85931 0.00001 0.00001 0.00005 0.00006 2.85937 R7 2.05514 0.00000 -0.00003 -0.00002 -0.00005 2.05509 R8 2.05600 0.00000 0.00000 0.00003 0.00003 2.05603 R9 2.91599 0.00001 0.00025 -0.00008 0.00016 2.91615 R10 2.04854 0.00000 -0.00005 0.00004 -0.00001 2.04853 R11 2.05554 0.00000 0.00002 -0.00001 0.00000 2.05555 R12 2.85710 0.00002 0.00005 -0.00010 -0.00005 2.85706 R13 2.03493 -0.00001 -0.00004 0.00002 -0.00002 2.03491 R14 2.48733 0.00007 0.00006 0.00005 0.00010 2.48743 R15 2.02812 0.00000 0.00004 -0.00003 0.00001 2.02813 R16 2.03157 -0.00001 -0.00002 0.00000 -0.00002 2.03155 A1 2.02916 0.00003 0.00034 0.00011 0.00044 2.02959 A2 2.11191 0.00003 0.00020 0.00018 0.00036 2.11227 A3 2.14198 -0.00006 -0.00054 -0.00029 -0.00081 2.14117 A4 2.33238 0.00009 0.00323 0.00098 0.00424 2.33661 A5 2.07423 0.00000 0.00016 0.00007 0.00023 2.07445 A6 2.21961 -0.00001 -0.00022 -0.00016 -0.00037 2.21923 A7 1.98925 0.00001 0.00006 0.00009 0.00015 1.98940 A8 1.88299 -0.00002 0.00006 -0.00007 -0.00001 1.88299 A9 1.89624 -0.00001 -0.00004 0.00012 0.00008 1.89632 A10 2.03066 0.00002 -0.00007 -0.00010 -0.00017 2.03049 A11 1.85141 0.00000 0.00005 -0.00001 0.00004 1.85145 A12 1.89446 0.00000 0.00006 -0.00013 -0.00007 1.89439 A13 1.89998 0.00001 -0.00004 0.00019 0.00015 1.90012 A14 1.92367 0.00000 -0.00021 0.00014 -0.00007 1.92360 A15 1.87391 0.00001 -0.00012 0.00023 0.00010 1.87402 A16 1.97774 0.00000 0.00019 -0.00018 0.00002 1.97776 A17 1.86953 -0.00001 0.00004 0.00001 0.00006 1.86959 A18 1.92701 0.00000 0.00001 -0.00002 -0.00001 1.92700 A19 1.88767 0.00000 0.00008 -0.00017 -0.00009 1.88758 A20 2.01221 0.00002 0.00006 0.00001 0.00007 2.01229 A21 2.18292 -0.00002 0.00004 -0.00008 -0.00004 2.18288 A22 2.08761 0.00000 -0.00009 0.00006 -0.00003 2.08758 A23 1.21202 -0.00003 0.00056 0.00008 0.00065 1.21267 A24 2.19332 0.00002 -0.00010 -0.00003 -0.00014 2.19318 A25 1.35778 -0.00001 0.00042 -0.00055 -0.00014 1.35764 A26 2.12582 0.00001 -0.00002 -0.00002 -0.00004 2.12578 A27 2.12790 -0.00003 0.00024 -0.00021 0.00003 2.12793 A28 2.02946 0.00002 -0.00022 0.00023 0.00001 2.02947 D1 -2.43343 0.00003 -0.00147 -0.00008 -0.00154 -2.43497 D2 0.69082 0.00001 -0.00182 -0.00034 -0.00216 0.68866 D3 0.00119 0.00000 0.00004 -0.00039 -0.00035 0.00085 D4 -3.12389 0.00000 -0.00035 -0.00026 -0.00060 -3.12448 D5 -3.12225 0.00002 0.00040 -0.00011 0.00029 -3.12195 D6 0.03586 0.00002 0.00002 0.00002 0.00004 0.03590 D7 -0.43383 -0.00001 0.00173 0.00018 0.00190 -0.43193 D8 1.57438 -0.00002 0.00207 0.00021 0.00227 1.57665 D9 -2.72393 0.00000 0.00207 0.00011 0.00218 -2.72175 D10 2.10834 0.00001 0.00286 0.00062 0.00347 2.11181 D11 -2.17496 0.00000 0.00292 0.00064 0.00356 -2.17140 D12 -0.02436 0.00001 0.00278 0.00091 0.00369 -0.02067 D13 -1.01743 0.00001 0.00249 0.00075 0.00323 -1.01419 D14 0.98246 0.00000 0.00255 0.00076 0.00331 0.98578 D15 3.13306 0.00001 0.00241 0.00104 0.00345 3.13651 D16 0.94533 -0.00001 -0.00044 -0.00055 -0.00099 0.94434 D17 2.97596 -0.00001 -0.00057 -0.00033 -0.00090 2.97506 D18 -1.22397 -0.00001 -0.00044 -0.00049 -0.00094 -1.22491 D19 -1.18134 0.00000 -0.00052 -0.00028 -0.00081 -1.18214 D20 0.84930 0.00000 -0.00065 -0.00007 -0.00072 0.84858 D21 2.93255 0.00000 -0.00052 -0.00023 -0.00075 2.93179 D22 3.09399 0.00000 -0.00058 -0.00030 -0.00089 3.09310 D23 -1.15856 0.00000 -0.00071 -0.00009 -0.00080 -1.15937 D24 0.92468 0.00000 -0.00058 -0.00025 -0.00084 0.92385 D25 -0.74523 -0.00001 -0.00144 -0.00029 -0.00173 -0.74696 D26 2.42836 0.00000 -0.00161 -0.00013 -0.00174 2.42662 D27 -2.91271 -0.00001 -0.00132 -0.00032 -0.00165 -2.91436 D28 0.26087 0.00000 -0.00149 -0.00016 -0.00165 0.25922 D29 1.33012 0.00000 -0.00143 -0.00023 -0.00165 1.32846 D30 -1.77948 0.00001 -0.00159 -0.00007 -0.00166 -1.78114 D31 -1.07861 0.00000 -0.00022 0.00000 -0.00024 -1.07884 D32 3.10994 -0.00001 -0.00039 -0.00001 -0.00040 3.10954 D33 -0.03096 -0.00002 0.00070 -0.00055 0.00016 -0.03081 D34 2.09626 0.00000 -0.00040 0.00016 -0.00025 2.09601 D35 0.00162 0.00000 -0.00056 0.00016 -0.00041 0.00121 D36 -3.13928 -0.00001 0.00053 -0.00038 0.00015 -3.13913 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009206 0.001800 NO RMS Displacement 0.001836 0.001200 NO Predicted change in Energy=-2.500073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.763990 1.286755 0.431014 2 1 0 -2.065328 2.278941 0.152591 3 1 0 -1.935839 1.007448 1.450304 4 6 0 -1.197514 0.480262 -0.440833 5 1 0 -1.037696 0.831482 -1.446506 6 6 0 -0.739965 -0.942825 -0.206344 7 1 0 -1.272522 -1.584268 -0.904633 8 1 0 0.312717 -1.017919 -0.470874 9 6 0 -0.937194 -1.499280 1.219422 10 1 0 -1.971706 -1.390045 1.524358 11 1 0 -0.724618 -2.565474 1.184248 12 6 0 -0.017249 -0.869053 2.240366 13 1 0 1.002298 -0.735494 1.920607 14 6 0 -0.367113 -0.520629 3.460538 15 1 0 0.337897 -0.102575 4.153383 16 1 0 -1.373569 -0.639661 3.819160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073665 0.000000 3 H 1.070746 1.821407 0.000000 4 C 1.315843 2.083386 2.097486 0.000000 5 H 2.063943 2.389200 3.037949 1.077161 0.000000 6 C 2.534932 3.502170 2.824564 1.513114 2.185134 7 H 3.204414 4.082970 3.564086 2.117315 2.486889 8 H 3.230733 4.112553 3.584556 2.127498 2.489128 9 C 3.011174 4.084822 2.708188 2.596691 3.542559 10 H 2.898932 3.918159 2.398904 2.821241 3.825388 11 H 4.060458 5.131293 3.782011 3.484398 4.307922 12 C 3.312457 4.296894 2.797578 3.225292 4.186426 13 H 3.736405 4.650057 3.448432 3.448715 4.237268 14 C 3.794195 4.654464 2.972703 4.112426 5.133904 15 H 4.494908 5.239603 3.702521 4.878935 5.841530 16 H 3.917020 4.737141 2.939489 4.408261 5.477620 6 7 8 9 10 6 C 0.000000 7 H 1.087508 0.000000 8 H 1.088005 1.738356 0.000000 9 C 1.543162 2.152040 2.156638 0.000000 10 H 2.170834 2.535070 3.055817 1.084036 0.000000 11 H 2.137047 2.372000 2.492071 1.087748 1.747151 12 C 2.552283 3.460962 2.735299 1.511889 2.145694 13 H 2.757242 3.725211 2.504888 2.199240 3.070855 14 C 3.709891 4.583210 4.020630 2.511046 2.660713 15 H 4.568919 5.511115 4.714047 3.490668 3.728755 16 H 4.086324 4.818373 4.625044 2.772725 2.487360 11 12 13 14 15 11 H 0.000000 12 C 2.119811 0.000000 13 H 2.621696 1.076829 0.000000 14 C 3.080698 1.316292 2.071918 0.000000 15 H 4.001321 2.091232 2.413981 1.073239 0.000000 16 H 3.327560 2.093995 3.042767 1.075049 1.824631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443264 1.380841 0.161056 2 1 0 -2.119487 2.206716 0.045261 3 1 0 -0.482609 1.609020 0.575272 4 6 0 -1.786444 0.166085 -0.210476 5 1 0 -2.763085 0.009293 -0.636932 6 6 0 -0.957025 -1.093999 -0.093142 7 1 0 -1.511128 -1.802949 0.517624 8 1 0 -0.871630 -1.547363 -1.078497 9 6 0 0.456019 -0.930336 0.505079 10 1 0 0.400152 -0.435202 1.467813 11 1 0 0.851948 -1.928134 0.680683 12 6 0 1.411987 -0.198530 -0.409466 13 1 0 1.366663 -0.484800 -1.446556 14 6 0 2.285992 0.706302 -0.022143 15 1 0 2.960789 1.173267 -0.713833 16 1 0 2.364795 1.017983 1.003711 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6988592 2.3986563 1.8688217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.9229421445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160114 A.U. after 8 cycles Convg = 0.6488D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026863 0.000032692 -0.000016453 2 1 0.000000914 -0.000004112 -0.000004455 3 1 0.000032182 -0.000031850 0.000005547 4 6 -0.000005017 -0.000001306 -0.000009139 5 1 0.000005366 0.000001829 0.000001936 6 6 -0.000011193 -0.000010553 0.000033933 7 1 -0.000004765 0.000002857 -0.000011391 8 1 -0.000001135 0.000005613 0.000003834 9 6 0.000008277 -0.000021236 -0.000036171 10 1 -0.000000790 -0.000004032 -0.000001318 11 1 -0.000009281 0.000000184 -0.000001714 12 6 -0.000002907 0.000037117 -0.000007495 13 1 -0.000001572 -0.000001651 0.000003989 14 6 0.000025628 -0.000020205 0.000086043 15 1 0.000003844 0.000000605 -0.000012065 16 1 -0.000012689 0.000014048 -0.000035079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086043 RMS 0.000020176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038429 RMS 0.000010181 Search for a local minimum. Step number 24 out of a maximum of 90 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 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.90D-07 DEPred=-2.50D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.56D-02 DXMaxT set to 2.99D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00067 0.00139 0.00339 0.00727 0.01371 Eigenvalues --- 0.01899 0.01953 0.02443 0.02866 0.03389 Eigenvalues --- 0.03833 0.04788 0.05050 0.05343 0.06766 Eigenvalues --- 0.09138 0.09435 0.10406 0.11147 0.11755 Eigenvalues --- 0.12880 0.14083 0.15956 0.16102 0.16165 Eigenvalues --- 0.19293 0.22240 0.27619 0.28442 0.29028 Eigenvalues --- 0.37040 0.37199 0.37210 0.37238 0.37249 Eigenvalues --- 0.37251 0.37324 0.37395 0.37689 0.39796 Eigenvalues --- 0.57966 0.62483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.36396170D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45075 -0.40280 -0.25325 0.28251 -0.07721 Iteration 1 RMS(Cart)= 0.00096614 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02893 0.00000 0.00000 -0.00002 -0.00003 2.02891 R2 2.02342 0.00002 -0.00002 0.00003 0.00001 2.02343 R3 2.48658 -0.00001 0.00002 -0.00005 -0.00003 2.48655 R4 5.61759 0.00000 -0.00237 -0.00067 -0.00304 5.61455 R5 2.03554 0.00000 0.00001 -0.00001 0.00000 2.03554 R6 2.85937 0.00000 0.00005 -0.00003 0.00002 2.85940 R7 2.05509 0.00001 -0.00001 0.00001 0.00001 2.05510 R8 2.05603 0.00000 0.00000 0.00001 0.00001 2.05604 R9 2.91615 -0.00001 0.00006 -0.00006 0.00001 2.91616 R10 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R11 2.05555 0.00000 -0.00001 0.00000 0.00000 2.05554 R12 2.85706 0.00004 0.00003 0.00011 0.00014 2.85720 R13 2.03491 0.00000 -0.00002 0.00001 -0.00001 2.03490 R14 2.48743 0.00002 0.00004 0.00002 0.00006 2.48749 R15 2.02813 -0.00001 -0.00001 -0.00001 -0.00002 2.02811 R16 2.03155 0.00000 -0.00002 0.00001 0.00000 2.03154 A1 2.02959 0.00002 0.00024 0.00000 0.00025 2.02984 A2 2.11227 0.00000 0.00019 -0.00009 0.00011 2.11238 A3 2.14117 -0.00002 -0.00044 0.00009 -0.00035 2.14082 A4 2.33661 0.00004 0.00195 0.00038 0.00232 2.33894 A5 2.07445 0.00001 0.00010 -0.00001 0.00010 2.07455 A6 2.21923 -0.00001 -0.00014 0.00003 -0.00012 2.21912 A7 1.98940 0.00000 0.00004 -0.00002 0.00002 1.98942 A8 1.88299 -0.00001 0.00001 -0.00011 -0.00010 1.88289 A9 1.89632 -0.00001 -0.00003 0.00000 -0.00003 1.89630 A10 2.03049 0.00001 0.00001 0.00007 0.00008 2.03057 A11 1.85145 0.00000 0.00001 -0.00001 0.00000 1.85145 A12 1.89439 0.00000 -0.00003 0.00005 0.00002 1.89441 A13 1.90012 0.00000 0.00003 -0.00002 0.00002 1.90014 A14 1.92360 0.00000 -0.00004 -0.00006 -0.00010 1.92350 A15 1.87402 0.00000 0.00006 -0.00009 -0.00003 1.87398 A16 1.97776 0.00001 0.00008 0.00012 0.00020 1.97796 A17 1.86959 0.00000 0.00001 -0.00006 -0.00004 1.86954 A18 1.92700 0.00000 -0.00002 0.00001 -0.00001 1.92699 A19 1.88758 0.00000 -0.00009 0.00007 -0.00002 1.88756 A20 2.01229 0.00000 0.00009 -0.00008 0.00000 2.01229 A21 2.18288 0.00000 -0.00008 0.00009 0.00001 2.18289 A22 2.08758 0.00000 -0.00001 -0.00001 -0.00002 2.08756 A23 1.21267 -0.00002 -0.00019 0.00009 -0.00011 1.21256 A24 2.19318 0.00001 -0.00019 -0.00011 -0.00030 2.19288 A25 1.35764 -0.00002 0.00015 -0.00014 0.00001 1.35766 A26 2.12578 0.00000 0.00000 0.00001 0.00000 2.12578 A27 2.12793 -0.00002 -0.00016 -0.00001 -0.00017 2.12776 A28 2.02947 0.00002 0.00016 0.00000 0.00017 2.02964 D1 -2.43497 0.00001 -0.00131 -0.00070 -0.00201 -2.43699 D2 0.68866 0.00000 -0.00155 -0.00062 -0.00217 0.68649 D3 0.00085 0.00001 0.00005 0.00011 0.00016 0.00101 D4 -3.12448 0.00000 -0.00007 0.00002 -0.00006 -3.12454 D5 -3.12195 0.00001 0.00031 0.00003 0.00033 -3.12163 D6 0.03590 0.00001 0.00018 -0.00007 0.00011 0.03601 D7 -0.43193 0.00000 0.00152 0.00070 0.00221 -0.42971 D8 1.57665 -0.00001 0.00140 0.00077 0.00217 1.57882 D9 -2.72175 0.00001 0.00170 0.00067 0.00237 -2.71938 D10 2.11181 0.00001 0.00164 0.00060 0.00224 2.11405 D11 -2.17140 0.00000 0.00164 0.00053 0.00218 -2.16923 D12 -0.02067 0.00000 0.00167 0.00056 0.00223 -0.01844 D13 -1.01419 0.00001 0.00152 0.00051 0.00203 -1.01217 D14 0.98578 0.00000 0.00153 0.00044 0.00196 0.98774 D15 3.13651 0.00000 0.00155 0.00047 0.00202 3.13853 D16 0.94434 0.00000 -0.00070 0.00004 -0.00066 0.94368 D17 2.97506 0.00000 -0.00068 -0.00011 -0.00078 2.97428 D18 -1.22491 0.00000 -0.00070 -0.00001 -0.00071 -1.22562 D19 -1.18214 0.00000 -0.00069 0.00010 -0.00059 -1.18274 D20 0.84858 0.00000 -0.00067 -0.00005 -0.00072 0.84786 D21 2.93179 0.00001 -0.00069 0.00004 -0.00065 2.93115 D22 3.09310 0.00000 -0.00070 0.00009 -0.00062 3.09248 D23 -1.15937 -0.00001 -0.00068 -0.00006 -0.00074 -1.16011 D24 0.92385 0.00000 -0.00070 0.00003 -0.00067 0.92318 D25 -0.74696 -0.00001 -0.00017 -0.00047 -0.00064 -0.74759 D26 2.42662 0.00000 0.00001 -0.00030 -0.00029 2.42633 D27 -2.91436 0.00000 -0.00015 -0.00049 -0.00064 -2.91500 D28 0.25922 0.00000 0.00002 -0.00032 -0.00030 0.25892 D29 1.32846 0.00000 -0.00010 -0.00047 -0.00057 1.32789 D30 -1.78114 0.00000 0.00007 -0.00030 -0.00023 -1.78137 D31 -1.07884 0.00000 -0.00045 -0.00016 -0.00061 -1.07946 D32 3.10954 0.00000 -0.00013 -0.00008 -0.00021 3.10933 D33 -0.03081 -0.00002 -0.00029 -0.00027 -0.00056 -0.03137 D34 2.09601 0.00000 -0.00027 0.00002 -0.00026 2.09576 D35 0.00121 0.00001 0.00005 0.00010 0.00015 0.00136 D36 -3.13913 -0.00002 -0.00011 -0.00009 -0.00021 -3.13934 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005178 0.001800 NO RMS Displacement 0.000966 0.001200 YES Predicted change in Energy=-6.225404D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.763438 1.286955 0.431127 2 1 0 -2.065629 2.278868 0.152707 3 1 0 -1.933099 1.007962 1.450877 4 6 0 -1.198252 0.480094 -0.441192 5 1 0 -1.040154 0.830677 -1.447359 6 6 0 -0.739808 -0.942671 -0.206409 7 1 0 -1.271750 -1.584456 -0.904857 8 1 0 0.313000 -1.017061 -0.470649 9 6 0 -0.937078 -1.499225 1.219315 10 1 0 -1.971642 -1.390061 1.524096 11 1 0 -0.724515 -2.565417 1.184032 12 6 0 -0.017285 -0.869158 2.240603 13 1 0 1.002459 -0.736083 1.921282 14 6 0 -0.367457 -0.520680 3.460707 15 1 0 0.337460 -0.102949 4.153826 16 1 0 -1.374204 -0.639128 3.818697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073652 0.000000 3 H 1.070753 1.821540 0.000000 4 C 1.315827 2.083422 2.097277 0.000000 5 H 2.063986 2.389365 3.037853 1.077161 0.000000 6 C 2.534857 3.502153 2.824095 1.513127 2.185161 7 H 3.204936 4.083376 3.564758 2.117252 2.486125 8 H 3.230060 4.112128 3.583008 2.127493 2.489804 9 C 3.011132 4.084761 2.707706 2.596768 3.542629 10 H 2.899025 3.917982 2.399451 2.820987 3.824774 11 H 4.060418 5.131210 3.781656 3.484382 4.307819 12 C 3.312413 4.297102 2.795996 3.226018 4.187692 13 H 3.736768 4.650908 3.446807 3.450145 4.239664 14 C 3.794030 4.654473 2.971094 4.112978 5.134959 15 H 4.494897 5.239928 3.700743 4.879810 5.843180 16 H 3.916239 4.736269 2.937999 4.407978 5.477523 6 7 8 9 10 6 C 0.000000 7 H 1.087511 0.000000 8 H 1.088008 1.738363 0.000000 9 C 1.543165 2.152063 2.156654 0.000000 10 H 2.170765 2.535241 3.055769 1.084034 0.000000 11 H 2.137023 2.371752 2.492351 1.087746 1.747120 12 C 2.552511 3.461105 2.735297 1.511963 2.145747 13 H 2.757761 3.725429 2.505123 2.199306 3.070947 14 C 3.710049 4.583395 4.020569 2.511146 2.660769 15 H 4.569167 5.511324 4.714019 3.490757 3.728819 16 H 4.086083 4.818309 4.624714 2.772658 2.487172 11 12 13 14 15 11 H 0.000000 12 C 2.119861 0.000000 13 H 2.621534 1.076825 0.000000 14 C 3.080858 1.316325 2.071930 0.000000 15 H 4.001401 2.091254 2.413987 1.073229 0.000000 16 H 3.327783 2.093925 3.042714 1.075047 1.824717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442924 1.381041 0.160510 2 1 0 -2.119209 2.206975 0.045622 3 1 0 -0.481324 1.609004 0.572663 4 6 0 -1.786888 0.166149 -0.209798 5 1 0 -2.764254 0.009158 -0.634514 6 6 0 -0.957190 -1.093852 -0.093392 7 1 0 -1.511208 -1.803286 0.516892 8 1 0 -0.871794 -1.546504 -1.079077 9 6 0 0.455862 -0.930436 0.504887 10 1 0 0.399923 -0.435430 1.467680 11 1 0 0.851591 -1.928316 0.680460 12 6 0 1.412216 -0.198661 -0.409402 13 1 0 1.367470 -0.485194 -1.446440 14 6 0 2.286148 0.706175 -0.021812 15 1 0 2.961316 1.172946 -0.713256 16 1 0 2.364140 1.018148 1.004013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995467 2.3984657 1.8685741 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.9201273754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160199 A.U. after 8 cycles Convg = 0.5543D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017652 0.000008209 0.000011350 2 1 0.000000954 0.000002265 0.000000585 3 1 0.000004257 0.000000124 0.000000221 4 6 0.000012109 -0.000007781 -0.000014994 5 1 0.000000429 -0.000001211 0.000000246 6 6 0.000003589 0.000001829 0.000013825 7 1 -0.000001912 -0.000003153 0.000001832 8 1 0.000001442 0.000000001 -0.000001881 9 6 0.000001959 0.000001043 -0.000016293 10 1 -0.000002996 0.000000405 0.000004474 11 1 0.000001752 0.000002093 0.000005532 12 6 -0.000010188 0.000003142 0.000000988 13 1 0.000000874 0.000000275 -0.000002971 14 6 0.000009009 -0.000012778 0.000010588 15 1 0.000000521 0.000001811 -0.000004499 16 1 -0.000004147 0.000003728 -0.000009004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017652 RMS 0.000006693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018790 RMS 0.000003429 Search for a local minimum. Step number 25 out of a maximum of 90 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 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -8.50D-08 DEPred=-6.23D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.51D-03 DXMaxT set to 2.99D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00066 0.00144 0.00299 0.00722 0.01380 Eigenvalues --- 0.01815 0.01973 0.02463 0.02825 0.03502 Eigenvalues --- 0.03847 0.04502 0.05027 0.05318 0.06823 Eigenvalues --- 0.08977 0.09378 0.10140 0.10960 0.11261 Eigenvalues --- 0.12818 0.14030 0.15956 0.16113 0.16195 Eigenvalues --- 0.19329 0.22084 0.27852 0.28530 0.28755 Eigenvalues --- 0.37043 0.37192 0.37213 0.37238 0.37251 Eigenvalues --- 0.37252 0.37311 0.37473 0.37683 0.39695 Eigenvalues --- 0.57748 0.62858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.98979543D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96666 0.10289 -0.12901 0.05289 0.00656 Iteration 1 RMS(Cart)= 0.00007731 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R2 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R3 2.48655 0.00002 0.00001 0.00002 0.00003 2.48658 R4 5.61455 0.00000 0.00023 0.00000 0.00023 5.61478 R5 2.03554 0.00000 0.00000 0.00000 0.00000 2.03554 R6 2.85940 0.00000 0.00001 0.00000 0.00001 2.85940 R7 2.05510 0.00000 0.00000 0.00001 0.00001 2.05510 R8 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R9 2.91616 -0.00001 0.00000 -0.00004 -0.00003 2.91613 R10 2.04853 0.00000 0.00000 0.00001 0.00001 2.04854 R11 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R12 2.85720 -0.00001 0.00000 -0.00002 -0.00002 2.85718 R13 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.48749 -0.00001 0.00001 -0.00002 -0.00001 2.48749 R15 2.02811 0.00000 0.00000 0.00000 -0.00001 2.02810 R16 2.03154 0.00000 0.00000 0.00000 0.00000 2.03154 A1 2.02984 0.00000 0.00002 0.00001 0.00002 2.02987 A2 2.11238 0.00000 0.00001 0.00001 0.00003 2.11241 A3 2.14082 0.00000 -0.00003 -0.00002 -0.00005 2.14077 A4 2.33894 0.00000 0.00017 -0.00007 0.00010 2.33904 A5 2.07455 0.00000 0.00000 0.00002 0.00002 2.07457 A6 2.21912 0.00000 0.00000 -0.00003 -0.00003 2.21908 A7 1.98942 0.00000 0.00000 0.00001 0.00001 1.98943 A8 1.88289 0.00000 -0.00002 0.00003 0.00001 1.88289 A9 1.89630 0.00000 0.00001 0.00000 0.00000 1.89630 A10 2.03057 0.00000 0.00001 -0.00001 0.00000 2.03057 A11 1.85145 0.00000 0.00000 0.00000 0.00000 1.85145 A12 1.89441 0.00000 -0.00002 -0.00001 -0.00003 1.89439 A13 1.90014 0.00000 0.00002 0.00000 0.00002 1.90016 A14 1.92350 0.00000 0.00001 0.00002 0.00003 1.92353 A15 1.87398 0.00000 0.00000 0.00003 0.00003 1.87402 A16 1.97796 0.00000 0.00001 0.00000 0.00000 1.97796 A17 1.86954 0.00000 0.00000 0.00000 0.00000 1.86955 A18 1.92699 0.00000 -0.00001 -0.00001 -0.00002 1.92697 A19 1.88756 0.00000 -0.00001 -0.00004 -0.00005 1.88751 A20 2.01229 0.00000 0.00002 -0.00002 -0.00001 2.01228 A21 2.18289 0.00000 -0.00002 0.00001 -0.00001 2.18288 A22 2.08756 0.00000 0.00001 0.00001 0.00002 2.08757 A23 1.21256 0.00000 -0.00014 0.00001 -0.00012 1.21244 A24 2.19288 0.00000 -0.00008 0.00007 -0.00001 2.19288 A25 1.35766 -0.00001 0.00016 -0.00017 -0.00001 1.35765 A26 2.12578 0.00000 0.00000 0.00000 0.00000 2.12578 A27 2.12776 -0.00001 -0.00002 -0.00003 -0.00005 2.12771 A28 2.02964 0.00001 0.00002 0.00003 0.00005 2.02970 D1 -2.43699 0.00000 -0.00024 0.00022 -0.00002 -2.43700 D2 0.68649 0.00000 -0.00028 0.00014 -0.00014 0.68635 D3 0.00101 0.00000 -0.00006 0.00000 -0.00006 0.00095 D4 -3.12454 0.00000 -0.00004 0.00003 -0.00001 -3.12455 D5 -3.12163 0.00000 -0.00001 0.00009 0.00007 -3.12155 D6 0.03601 0.00000 0.00001 0.00012 0.00012 0.03613 D7 -0.42971 0.00000 0.00034 -0.00024 0.00010 -0.42961 D8 1.57882 0.00000 0.00026 -0.00024 0.00002 1.57884 D9 -2.71938 0.00000 0.00039 -0.00031 0.00008 -2.71930 D10 2.11405 0.00000 0.00017 -0.00023 -0.00005 2.11400 D11 -2.16923 0.00000 0.00017 -0.00022 -0.00005 -2.16928 D12 -0.01844 0.00000 0.00020 -0.00022 -0.00002 -0.01846 D13 -1.01217 0.00000 0.00019 -0.00020 -0.00001 -1.01217 D14 0.98774 0.00000 0.00019 -0.00019 0.00000 0.98774 D15 3.13853 0.00000 0.00022 -0.00019 0.00003 3.13856 D16 0.94368 0.00000 -0.00010 0.00003 -0.00007 0.94361 D17 2.97428 0.00000 -0.00010 0.00006 -0.00003 2.97425 D18 -1.22562 0.00000 -0.00011 0.00003 -0.00007 -1.22569 D19 -1.18274 0.00000 -0.00007 0.00002 -0.00006 -1.18279 D20 0.84786 0.00000 -0.00006 0.00005 -0.00002 0.84784 D21 2.93115 0.00000 -0.00007 0.00002 -0.00006 2.93109 D22 3.09248 0.00000 -0.00008 0.00002 -0.00005 3.09242 D23 -1.16011 0.00000 -0.00007 0.00005 -0.00002 -1.16013 D24 0.92318 0.00000 -0.00008 0.00002 -0.00006 0.92312 D25 -0.74759 0.00000 0.00018 -0.00002 0.00016 -0.74744 D26 2.42633 0.00000 0.00021 -0.00001 0.00020 2.42653 D27 -2.91500 0.00000 0.00017 -0.00004 0.00013 -2.91487 D28 0.25892 0.00000 0.00020 -0.00003 0.00017 0.25909 D29 1.32789 0.00000 0.00018 -0.00001 0.00016 1.32806 D30 -1.78137 0.00000 0.00021 0.00000 0.00021 -1.78116 D31 -1.07946 0.00000 -0.00017 0.00011 -0.00006 -1.07952 D32 3.10933 0.00000 -0.00002 0.00002 0.00000 3.10933 D33 -0.03137 -0.00001 -0.00006 -0.00009 -0.00014 -0.03151 D34 2.09576 0.00000 -0.00014 0.00012 -0.00002 2.09574 D35 0.00136 0.00000 0.00002 0.00003 0.00005 0.00141 D36 -3.13934 0.00000 -0.00003 -0.00007 -0.00010 -3.13944 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-3.556602D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(3,14) 2.9711 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0875 -DE/DX = 0.0 ! ! R8 R(6,8) 1.088 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5432 -DE/DX = 0.0 ! ! R10 R(9,10) 1.084 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R12 R(9,12) 1.512 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0732 -DE/DX = 0.0 ! ! R16 R(14,16) 1.075 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3013 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.0305 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.6599 -DE/DX = 0.0 ! ! A4 A(1,3,14) 134.0114 -DE/DX = 0.0 ! ! A5 A(1,4,5) 118.863 -DE/DX = 0.0 ! ! A6 A(1,4,6) 127.1462 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.9853 -DE/DX = 0.0 ! ! A8 A(4,6,7) 107.8814 -DE/DX = 0.0 ! ! A9 A(4,6,8) 108.6497 -DE/DX = 0.0 ! ! A10 A(4,6,9) 116.343 -DE/DX = 0.0 ! ! A11 A(7,6,8) 106.0802 -DE/DX = 0.0 ! ! A12 A(7,6,9) 108.542 -DE/DX = 0.0 ! ! A13 A(8,6,9) 108.87 -DE/DX = 0.0 ! ! A14 A(6,9,10) 110.2086 -DE/DX = 0.0 ! ! A15 A(6,9,11) 107.3713 -DE/DX = 0.0 ! ! A16 A(6,9,12) 113.3286 -DE/DX = 0.0 ! ! A17 A(10,9,11) 107.1169 -DE/DX = 0.0 ! ! A18 A(10,9,12) 110.4081 -DE/DX = 0.0 ! ! A19 A(11,9,12) 108.1493 -DE/DX = 0.0 ! ! A20 A(9,12,13) 115.2958 -DE/DX = 0.0 ! ! A21 A(9,12,14) 125.0705 -DE/DX = 0.0 ! ! A22 A(13,12,14) 119.6082 -DE/DX = 0.0 ! ! A23 A(3,14,12) 69.4746 -DE/DX = 0.0 ! ! A24 A(3,14,15) 125.643 -DE/DX = 0.0 ! ! A25 A(3,14,16) 77.7879 -DE/DX = 0.0 ! ! A26 A(12,14,15) 121.7983 -DE/DX = 0.0 ! ! A27 A(12,14,16) 121.9116 -DE/DX = 0.0 ! ! A28 A(15,14,16) 116.29 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -139.6291 -DE/DX = 0.0 ! ! D2 D(4,1,3,14) 39.3328 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 0.0579 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -179.023 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -178.8561 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 2.063 -DE/DX = 0.0 ! ! D7 D(1,3,14,12) -24.6206 -DE/DX = 0.0 ! ! D8 D(1,3,14,15) 90.4599 -DE/DX = 0.0 ! ! D9 D(1,3,14,16) -155.8093 -DE/DX = 0.0 ! ! D10 D(1,4,6,7) 121.1262 -DE/DX = 0.0 ! ! D11 D(1,4,6,8) -124.2877 -DE/DX = 0.0 ! ! D12 D(1,4,6,9) -1.0563 -DE/DX = 0.0 ! ! D13 D(5,4,6,7) -57.9929 -DE/DX = 0.0 ! ! D14 D(5,4,6,8) 56.5933 -DE/DX = 0.0 ! ! D15 D(5,4,6,9) 179.8247 -DE/DX = 0.0 ! ! D16 D(4,6,9,10) 54.069 -DE/DX = 0.0 ! ! D17 D(4,6,9,11) 170.4136 -DE/DX = 0.0 ! ! D18 D(4,6,9,12) -70.2228 -DE/DX = 0.0 ! ! D19 D(7,6,9,10) -67.7658 -DE/DX = 0.0 ! ! D20 D(7,6,9,11) 48.5789 -DE/DX = 0.0 ! ! D21 D(7,6,9,12) 167.9424 -DE/DX = 0.0 ! ! D22 D(8,6,9,10) 177.1859 -DE/DX = 0.0 ! ! D23 D(8,6,9,11) -66.4694 -DE/DX = 0.0 ! ! D24 D(8,6,9,12) 52.8941 -DE/DX = 0.0 ! ! D25 D(6,9,12,13) -42.834 -DE/DX = 0.0 ! ! D26 D(6,9,12,14) 139.0185 -DE/DX = 0.0 ! ! D27 D(10,9,12,13) -167.0172 -DE/DX = 0.0 ! ! D28 D(10,9,12,14) 14.8352 -DE/DX = 0.0 ! ! D29 D(11,9,12,13) 76.0826 -DE/DX = 0.0 ! ! D30 D(11,9,12,14) -102.065 -DE/DX = 0.0 ! ! D31 D(9,12,14,3) -61.8483 -DE/DX = 0.0 ! ! D32 D(9,12,14,15) 178.1515 -DE/DX = 0.0 ! ! D33 D(9,12,14,16) -1.7972 -DE/DX = 0.0 ! ! D34 D(13,12,14,3) 120.0781 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) 0.0779 -DE/DX = 0.0 ! ! D36 D(13,12,14,16) -179.8708 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.763438 1.286955 0.431127 2 1 0 -2.065629 2.278868 0.152707 3 1 0 -1.933099 1.007962 1.450877 4 6 0 -1.198252 0.480094 -0.441192 5 1 0 -1.040154 0.830677 -1.447359 6 6 0 -0.739808 -0.942671 -0.206409 7 1 0 -1.271750 -1.584456 -0.904857 8 1 0 0.313000 -1.017061 -0.470649 9 6 0 -0.937078 -1.499225 1.219315 10 1 0 -1.971642 -1.390061 1.524096 11 1 0 -0.724515 -2.565417 1.184032 12 6 0 -0.017285 -0.869158 2.240603 13 1 0 1.002459 -0.736083 1.921282 14 6 0 -0.367457 -0.520680 3.460707 15 1 0 0.337460 -0.102949 4.153826 16 1 0 -1.374204 -0.639128 3.818697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073652 0.000000 3 H 1.070753 1.821540 0.000000 4 C 1.315827 2.083422 2.097277 0.000000 5 H 2.063986 2.389365 3.037853 1.077161 0.000000 6 C 2.534857 3.502153 2.824095 1.513127 2.185161 7 H 3.204936 4.083376 3.564758 2.117252 2.486125 8 H 3.230060 4.112128 3.583008 2.127493 2.489804 9 C 3.011132 4.084761 2.707706 2.596768 3.542629 10 H 2.899025 3.917982 2.399451 2.820987 3.824774 11 H 4.060418 5.131210 3.781656 3.484382 4.307819 12 C 3.312413 4.297102 2.795996 3.226018 4.187692 13 H 3.736768 4.650908 3.446807 3.450145 4.239664 14 C 3.794030 4.654473 2.971094 4.112978 5.134959 15 H 4.494897 5.239928 3.700743 4.879810 5.843180 16 H 3.916239 4.736269 2.937999 4.407978 5.477523 6 7 8 9 10 6 C 0.000000 7 H 1.087511 0.000000 8 H 1.088008 1.738363 0.000000 9 C 1.543165 2.152063 2.156654 0.000000 10 H 2.170765 2.535241 3.055769 1.084034 0.000000 11 H 2.137023 2.371752 2.492351 1.087746 1.747120 12 C 2.552511 3.461105 2.735297 1.511963 2.145747 13 H 2.757761 3.725429 2.505123 2.199306 3.070947 14 C 3.710049 4.583395 4.020569 2.511146 2.660769 15 H 4.569167 5.511324 4.714019 3.490757 3.728819 16 H 4.086083 4.818309 4.624714 2.772658 2.487172 11 12 13 14 15 11 H 0.000000 12 C 2.119861 0.000000 13 H 2.621534 1.076825 0.000000 14 C 3.080858 1.316325 2.071930 0.000000 15 H 4.001401 2.091254 2.413987 1.073229 0.000000 16 H 3.327783 2.093925 3.042714 1.075047 1.824717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442924 1.381041 0.160510 2 1 0 -2.119209 2.206975 0.045622 3 1 0 -0.481324 1.609004 0.572663 4 6 0 -1.786888 0.166149 -0.209798 5 1 0 -2.764254 0.009158 -0.634514 6 6 0 -0.957190 -1.093852 -0.093392 7 1 0 -1.511208 -1.803286 0.516892 8 1 0 -0.871794 -1.546504 -1.079077 9 6 0 0.455862 -0.930436 0.504887 10 1 0 0.399923 -0.435430 1.467680 11 1 0 0.851591 -1.928316 0.680460 12 6 0 1.412216 -0.198661 -0.409402 13 1 0 1.367470 -0.485194 -1.446440 14 6 0 2.286148 0.706175 -0.021812 15 1 0 2.961316 1.172946 -0.713256 16 1 0 2.364140 1.018148 1.004013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995467 2.3984657 1.8685741 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17271 -11.17042 -11.16953 -11.16833 -11.15539 Alpha occ. eigenvalues -- -11.15112 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54387 -0.48577 -0.47724 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34767 0.35552 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42511 0.50952 0.52382 Alpha virt. eigenvalues -- 0.59568 0.61772 0.87420 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96030 0.97485 1.02561 1.02892 1.05968 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14123 Alpha virt. eigenvalues -- 1.20392 1.23741 1.29959 1.34393 1.34918 Alpha virt. eigenvalues -- 1.37245 1.37801 1.39579 1.41214 1.43922 Alpha virt. eigenvalues -- 1.45568 1.48264 1.57861 1.63413 1.67195 Alpha virt. eigenvalues -- 1.73035 1.77555 2.02163 2.05143 2.26909 Alpha virt. eigenvalues -- 2.57190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207956 0.396978 0.394868 0.547560 -0.045010 -0.069258 2 H 0.396978 0.469750 -0.021076 -0.052787 -0.002799 0.002569 3 H 0.394868 -0.021076 0.450777 -0.048623 0.002184 -0.003629 4 C 0.547560 -0.052787 -0.048623 5.253998 0.404304 0.263883 5 H -0.045010 -0.002799 0.002184 0.404304 0.466381 -0.042549 6 C -0.069258 0.002569 -0.003629 0.263883 -0.042549 5.439349 7 H 0.000786 -0.000055 0.000054 -0.050228 -0.000553 0.388652 8 H 0.001095 -0.000053 0.000062 -0.049253 -0.000601 0.382863 9 C -0.002009 -0.000003 -0.001657 -0.071125 0.002197 0.254152 10 H 0.001616 -0.000025 0.000411 -0.001168 0.000004 -0.039266 11 H -0.000061 0.000000 0.000124 0.003430 -0.000030 -0.046789 12 C -0.003297 0.000031 0.001549 0.004361 -0.000058 -0.084690 13 H -0.000007 0.000000 0.000087 0.000289 -0.000009 -0.000977 14 C -0.001603 0.000015 0.002510 0.000093 0.000000 0.001826 15 H 0.000009 0.000000 0.000011 0.000000 0.000000 -0.000067 16 H -0.000025 0.000000 0.000276 -0.000004 0.000000 0.000025 7 8 9 10 11 12 1 C 0.000786 0.001095 -0.002009 0.001616 -0.000061 -0.003297 2 H -0.000055 -0.000053 -0.000003 -0.000025 0.000000 0.000031 3 H 0.000054 0.000062 -0.001657 0.000411 0.000124 0.001549 4 C -0.050228 -0.049253 -0.071125 -0.001168 0.003430 0.004361 5 H -0.000553 -0.000601 0.002197 0.000004 -0.000030 -0.000058 6 C 0.388652 0.382863 0.254152 -0.039266 -0.046789 -0.084690 7 H 0.507672 -0.029126 -0.040380 -0.001614 -0.002448 0.003670 8 H -0.029126 0.519209 -0.043155 0.003138 -0.000899 -0.002434 9 C -0.040380 -0.043155 5.445774 0.390943 0.388915 0.264614 10 H -0.001614 0.003138 0.390943 0.491472 -0.023217 -0.049044 11 H -0.002448 -0.000899 0.388915 -0.023217 0.501119 -0.050409 12 C 0.003670 -0.002434 0.264614 -0.049044 -0.050409 5.271366 13 H -0.000016 0.002456 -0.040460 0.002112 0.000518 0.398273 14 C -0.000045 0.000102 -0.079092 0.001948 -0.000593 0.546565 15 H 0.000000 0.000000 0.002574 0.000043 -0.000070 -0.050906 16 H 0.000000 0.000003 -0.001588 0.002021 0.000127 -0.055815 13 14 15 16 1 C -0.000007 -0.001603 0.000009 -0.000025 2 H 0.000000 0.000015 0.000000 0.000000 3 H 0.000087 0.002510 0.000011 0.000276 4 C 0.000289 0.000093 0.000000 -0.000004 5 H -0.000009 0.000000 0.000000 0.000000 6 C -0.000977 0.001826 -0.000067 0.000025 7 H -0.000016 -0.000045 0.000000 0.000000 8 H 0.002456 0.000102 0.000000 0.000003 9 C -0.040460 -0.079092 0.002574 -0.001588 10 H 0.002112 0.001948 0.000043 0.002021 11 H 0.000518 -0.000593 -0.000070 0.000127 12 C 0.398273 0.546565 -0.050906 -0.055815 13 H 0.456237 -0.039817 -0.002193 0.002297 14 C -0.039817 5.197721 0.396761 0.400336 15 H -0.002193 0.396761 0.465360 -0.021722 16 H 0.002297 0.400336 -0.021722 0.472049 Mulliken atomic charges: 1 1 C -0.429600 2 H 0.207457 3 H 0.222072 4 C -0.204730 5 H 0.216541 6 C -0.446095 7 H 0.223631 8 H 0.216592 9 C -0.469703 10 H 0.220625 11 H 0.230283 12 C -0.193775 13 H 0.221210 14 C -0.426728 15 H 0.210199 16 H 0.202020 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000071 4 C 0.011812 6 C -0.005872 9 C -0.018795 12 C 0.027435 14 C -0.014509 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1280 Y= -0.5198 Z= -0.0290 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0982 YY= -37.8972 ZZ= -38.9859 XY= 1.4899 XZ= 0.7028 YZ= 0.9620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4378 YY= 0.7633 ZZ= -0.3255 XY= 1.4899 XZ= 0.7028 YZ= 0.9620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2934 YYY= 0.1510 ZZZ= -0.6328 XYY= -1.6969 XXY= 5.1657 XXZ= -4.5761 XZZ= 4.3003 YZZ= -1.6715 YYZ= 1.5570 XYZ= 0.5762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4334 YYYY= -260.9312 ZZZZ= -88.6424 XXXY= 16.2476 XXXZ= 5.1125 YYYX= -5.9764 YYYZ= 0.4073 ZZZX= 0.1253 ZZZY= 3.3084 XXYY= -137.9773 XXZZ= -116.5464 YYZZ= -60.3692 XXYZ= -2.5637 YYXZ= -0.1679 ZZXY= 5.1089 N-N= 2.209201273754D+02 E-N=-9.800693555053D+02 KE= 2.312718712585D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|RG2010|04-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Conformer6_321G||0,1|C,-1.7634379602,1.286955 2047,0.4311266716|H,-2.0656288477,2.2788680075,0.1527074715|H,-1.93309 9175,1.0079622011,1.4508769302|C,-1.1982522887,0.4800941129,-0.4411924 211|H,-1.0401541459,0.8306774669,-1.4473590611|C,-0.7398080447,-0.9426 706028,-0.206409332|H,-1.2717498187,-1.5844562525,-0.9048566969|H,0.31 29997793,-1.0170613077,-0.4706492217|C,-0.9370775447,-1.4992252888,1.2 193150331|H,-1.9716415163,-1.3900613671,1.5240958527|H,-0.7245154009,- 2.5654168395,1.1840320921|C,-0.0172849459,-0.8691584179,2.2406027433|H ,1.0024587057,-0.7360832509,1.9212824178|C,-0.3674569886,-0.5206801243 ,3.460706794|H,0.3374599267,-0.1029494655,4.1538261309|H,-1.3742039345 ,-0.6391276661,3.8186965453||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.6891602|RMSD=5.543e-009|RMSF=6.693e-006|Dipole=0.050286,-0.1564155,- 0.132246|Quadrupole=-0.2802029,-0.616374,0.8965769,-0.1986079,-0.95514 31,0.819666|PG=C01 [X(C6H10)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 16:51:51 2013.