Entering Link 1 = C:\G09W\l1.exe PID= 3712. 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 26-Nov-2012 ****************************************** %mem=250MB %chk=C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\Hexadiene Gauche\Hex adieneGaucheOpt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.46828 -2.36099 1.58765 H -1.56128 -2.83064 1.90654 H -3.3579 -2.94388 1.47054 C -2.49414 -1.03046 1.33158 H -3.48147 -0.74336 1.03552 C -1.50365 -0.70658 0.19772 H -0.64577 -0.21259 0.60382 H -1.97744 -0.06784 -0.51813 C -1.06598 -2.01296 -0.49032 H -0.26999 -1.80621 -1.17484 H -0.72904 -2.70968 0.24857 C -2.25886 -2.61415 -1.25661 H -2.03709 -3.62598 -1.52479 C -3.51194 -2.58309 -0.36195 H -3.84155 -1.6576 0.062 H -3.98905 -3.37572 -0.18672 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(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A22 A(12,14,15) 119.8865 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.2269 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.51 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.49 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.49 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -119.51 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -106.68 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 133.32 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 13.32 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 133.32 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 13.32 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -106.68 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -171.45 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -51.45 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 68.55 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -51.45 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 68.55 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -171.45 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 68.55 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -171.45 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -51.45 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -165.86 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -45.86 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 74.14 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -165.86 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -45.86 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 74.14 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 55.56 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -124.44 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 175.56 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -4.44 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468276 -2.360995 1.587650 2 1 0 -1.561280 -2.830640 1.906540 3 1 0 -3.357903 -2.943876 1.470542 4 6 0 -2.494143 -1.030460 1.331575 5 1 0 -3.481474 -0.743356 1.035517 6 6 0 -1.503652 -0.706575 0.197721 7 1 0 -0.645767 -0.212593 0.603818 8 1 0 -1.977438 -0.067839 -0.518130 9 6 0 -1.065977 -2.012960 -0.490319 10 1 0 -0.269994 -1.806213 -1.174838 11 1 0 -0.729040 -2.709679 0.248570 12 6 0 -2.258858 -2.614154 -1.256608 13 1 0 -2.037088 -3.625981 -1.524795 14 6 0 -3.511941 -2.583085 -0.361948 15 1 0 -3.841554 -1.657598 0.061997 16 1 0 -3.989049 -3.375723 -0.186718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 1.987002 2.966914 2.246510 1.070000 0.000000 6 C 2.366328 2.726726 3.172354 1.540000 2.148263 7 H 2.984141 3.064217 3.945478 2.148263 2.917071 8 H 3.151793 3.699363 3.759267 2.148263 2.265451 9 C 2.530914 2.580476 3.156660 2.514809 3.126451 10 H 3.573733 3.494534 4.222261 3.439584 4.040908 11 H 2.222534 1.859064 2.908433 2.666134 3.472982 12 C 2.863172 3.246381 2.958710 3.043377 3.201330 13 H 3.387244 3.554296 3.343928 3.886448 4.117156 14 C 2.222497 3.002066 1.874011 2.512883 2.310507 15 H 2.169856 3.158800 1.967848 1.954648 1.383199 16 H 2.547706 3.251601 1.825198 3.168630 2.946328 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 2.417529 2.523603 1.070000 0.000000 11 H 2.148263 2.523604 3.020869 1.070000 1.747303 12 C 2.514809 3.439585 2.666133 1.540000 2.148263 13 H 3.431405 4.256522 3.698284 2.148263 2.560595 14 C 2.804950 3.842772 2.950519 2.514809 3.431405 15 H 2.527578 3.548896 2.517700 2.852221 3.782577 16 H 3.667334 4.669890 3.885680 3.239389 4.155852 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.386508 1.070000 0.000000 14 C 2.851894 1.540000 2.148263 0.000000 15 H 3.290810 2.271265 3.106209 1.070000 0.000000 16 H 3.355704 2.172144 2.379754 0.941600 1.742287 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 -0.917629 -0.905199 0.780583 2 1 0 -0.978092 -0.475437 1.758616 3 1 0 -0.449437 -1.857696 0.644769 4 6 0 -1.431998 -0.247273 -0.286715 5 1 0 -1.285904 -0.832294 -1.170631 6 6 0 -0.720235 1.109123 -0.445406 7 1 0 -1.378983 1.895376 -0.140845 8 1 0 -0.446069 1.250330 -1.470000 9 6 0 0.545040 1.130671 0.432214 10 1 0 0.957259 2.118052 0.439529 11 1 0 0.291273 0.842706 1.431002 12 6 0 1.582260 0.145583 -0.138203 13 1 0 2.348090 -0.026689 0.588933 14 6 0 0.890478 -1.186983 -0.480703 15 1 0 0.048202 -1.196293 -1.140540 16 1 0 1.206162 -1.993587 -0.111454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8160066 4.0736975 2.8838665 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 237.5078800182 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) = -231.427672577 A.U. after 15 cycles Convg = 0.6835D-08 -V/T = 1.9991 ********************************************************************** 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 -- -11.19618 -11.18612 -11.16806 -11.16755 -11.16602 Alpha occ. eigenvalues -- -11.16370 -1.13594 -1.01468 -0.99086 -0.88436 Alpha occ. eigenvalues -- -0.79628 -0.75384 -0.68047 -0.65208 -0.59300 Alpha occ. eigenvalues -- -0.58219 -0.57983 -0.50669 -0.49579 -0.47150 Alpha occ. eigenvalues -- -0.46097 -0.35936 -0.27028 Alpha virt. eigenvalues -- 0.08016 0.15841 0.25321 0.28063 0.31012 Alpha virt. eigenvalues -- 0.32979 0.35272 0.36549 0.37239 0.39084 Alpha virt. eigenvalues -- 0.41941 0.42323 0.46068 0.48895 0.49785 Alpha virt. eigenvalues -- 0.52773 0.58225 0.86996 0.90059 0.94374 Alpha virt. eigenvalues -- 0.99393 1.01560 1.02070 1.03615 1.05157 Alpha virt. eigenvalues -- 1.07196 1.07622 1.09739 1.13667 1.15169 Alpha virt. eigenvalues -- 1.18508 1.23100 1.26869 1.29441 1.32001 Alpha virt. eigenvalues -- 1.36519 1.39320 1.40586 1.41917 1.43200 Alpha virt. eigenvalues -- 1.44769 1.46602 1.49240 1.55918 1.68804 Alpha virt. eigenvalues -- 1.75817 2.07038 2.13904 2.24678 2.56576 Alpha virt. eigenvalues -- 2.81268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.520715 0.397317 0.391890 0.476560 -0.084015 -0.127794 2 H 0.397317 0.444953 -0.021008 -0.048605 0.003288 -0.003970 3 H 0.391890 -0.021008 0.517835 -0.067996 -0.003499 0.009569 4 C 0.476560 -0.048605 -0.067996 5.554240 0.428660 0.203224 5 H -0.084015 0.003288 -0.003499 0.428660 0.538876 -0.058921 6 C -0.127794 -0.003970 0.009569 0.203224 -0.058921 5.590473 7 H 0.005449 0.000893 -0.000179 -0.045005 0.001955 0.374417 8 H 0.004852 -0.000034 -0.000094 -0.039598 -0.004729 0.390200 9 C -0.077942 -0.006324 0.001535 -0.080530 0.005925 0.248246 10 H 0.001739 0.000011 -0.000069 0.003918 -0.000092 -0.036890 11 H -0.003684 -0.001375 0.000885 -0.002444 0.000047 -0.047217 12 C -0.023196 -0.000085 -0.002395 -0.008021 0.001462 -0.091606 13 H -0.000447 0.000040 0.000038 -0.000242 -0.000029 0.004628 14 C -0.084876 -0.001545 -0.036560 -0.086920 -0.023746 -0.005785 15 H -0.026732 0.000989 -0.009151 -0.025134 0.002345 -0.001105 16 H -0.000368 0.000233 -0.002125 0.003844 0.000864 -0.000319 7 8 9 10 11 12 1 C 0.005449 0.004852 -0.077942 0.001739 -0.003684 -0.023196 2 H 0.000893 -0.000034 -0.006324 0.000011 -0.001375 -0.000085 3 H -0.000179 -0.000094 0.001535 -0.000069 0.000885 -0.002395 4 C -0.045005 -0.039598 -0.080530 0.003918 -0.002444 -0.008021 5 H 0.001955 -0.004729 0.005925 -0.000092 0.000047 0.001462 6 C 0.374417 0.390200 0.248246 -0.036890 -0.047217 -0.091606 7 H 0.495590 -0.017151 -0.046329 -0.001735 0.000651 0.003225 8 H -0.017151 0.470948 -0.049118 -0.001382 0.003254 0.000934 9 C -0.046329 -0.049118 5.561766 0.378251 0.391856 0.276905 10 H -0.001735 -0.001382 0.378251 0.501917 -0.028611 -0.041828 11 H 0.000651 0.003254 0.391856 -0.028611 0.531194 -0.052151 12 C 0.003225 0.000934 0.276905 -0.041828 -0.052151 5.403684 13 H -0.000080 0.000015 -0.062832 -0.000567 -0.001287 0.392777 14 C -0.000249 -0.001102 -0.092941 0.005165 -0.011960 0.475204 15 H 0.000011 0.000738 -0.001270 -0.000098 0.000219 -0.034946 16 H 0.000008 0.000033 0.004205 -0.000073 0.000220 -0.035833 13 14 15 16 1 C -0.000447 -0.084876 -0.026732 -0.000368 2 H 0.000040 -0.001545 0.000989 0.000233 3 H 0.000038 -0.036560 -0.009151 -0.002125 4 C -0.000242 -0.086920 -0.025134 0.003844 5 H -0.000029 -0.023746 0.002345 0.000864 6 C 0.004628 -0.005785 -0.001105 -0.000319 7 H -0.000080 -0.000249 0.000011 0.000008 8 H 0.000015 -0.001102 0.000738 0.000033 9 C -0.062832 -0.092941 -0.001270 0.004205 10 H -0.000567 0.005165 -0.000098 -0.000073 11 H -0.001287 -0.011960 0.000219 0.000220 12 C 0.392777 0.475204 -0.034946 -0.035833 13 H 0.538544 -0.055295 0.002498 -0.002977 14 C -0.055295 5.591463 0.387862 0.365549 15 H 0.002498 0.387862 0.495943 -0.031116 16 H -0.002977 0.365549 -0.031116 0.459315 Mulliken atomic charges: 1 1 C -0.369469 2 H 0.235222 3 H 0.221323 4 C -0.265950 5 H 0.191610 6 C -0.447150 7 H 0.228528 8 H 0.242236 9 C -0.451403 10 H 0.220344 11 H 0.220402 12 C -0.264131 13 H 0.185215 14 C -0.424264 15 H 0.238946 16 H 0.238541 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087076 4 C -0.074340 6 C 0.023614 9 C -0.010657 12 C -0.078916 14 C 0.053223 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 529.4914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1590 Y= -1.0336 Z= 1.0089 Tot= 1.4531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5298 YY= -36.9219 ZZ= -38.5157 XY= -1.7661 XZ= 2.3275 YZ= 0.4843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8740 YY= 3.7339 ZZ= 2.1401 XY= -1.7661 XZ= 2.3275 YZ= 0.4843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0954 YYY= -3.8721 ZZZ= 3.3685 XYY= 2.5345 XXY= 1.4344 XXZ= 5.3495 XZZ= -3.9453 YZZ= -0.2405 YYZ= 0.1527 XYZ= -0.9334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.3767 YYYY= -267.6109 ZZZZ= -121.9902 XXXY= -10.2712 XXXZ= 13.0680 YYYX= -6.9548 YYYZ= 0.3209 ZZZX= 2.8614 ZZZY= -0.6151 XXYY= -102.1353 XXZZ= -80.9357 YYZZ= -69.4409 XXYZ= 1.8222 YYXZ= 2.8228 ZZXY= 0.0368 N-N= 2.375078800182D+02 E-N=-1.012962151213D+03 KE= 2.316425111403D+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 -0.005173004 0.032744599 0.065251541 2 1 -0.001922505 -0.009312562 -0.011914731 3 1 0.000162080 -0.003464784 0.048822318 4 6 -0.006237072 -0.055551511 -0.027930503 5 1 0.002849068 0.028622473 0.025012405 6 6 0.033549594 0.017630818 0.027489442 7 1 0.012413180 0.010090746 -0.003648796 8 1 -0.002770413 0.006390459 -0.003044747 9 6 -0.008158594 0.037359330 -0.040100184 10 1 0.011630552 0.004173862 -0.003921894 11 1 0.007663424 -0.006170344 -0.006224399 12 6 -0.093120161 -0.022202863 0.113545842 13 1 -0.002034483 -0.008483893 -0.010827591 14 6 0.154093976 0.115692239 -0.145432046 15 1 -0.012869635 -0.024236822 -0.032048375 16 1 -0.090076006 -0.123281747 0.004971719 ------------------------------------------------------------------- Cartesian Forces: Max 0.154093976 RMS 0.051007182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.324379241 RMS 0.081620052 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02681 0.02681 0.02957 0.03685 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11639 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.23467 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.59627 RFO step: Lambda=-5.76752550D-01 EMin= 2.36824030D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.28476511 RMS(Int)= 0.01376951 Iteration 2 RMS(Cart)= 0.03750038 RMS(Int)= 0.00068803 Iteration 3 RMS(Cart)= 0.00062752 RMS(Int)= 0.00066019 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00066019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00109 0.00000 -0.00045 -0.00045 2.02155 R2 2.02201 -0.00359 0.00000 -0.00149 -0.00149 2.02052 R3 2.56096 -0.00043 0.00000 -0.00015 -0.00015 2.56080 R4 2.02201 -0.00187 0.00000 -0.00078 -0.00078 2.02123 R5 2.91018 0.08117 0.00000 0.03706 0.03706 2.94724 R6 2.02201 0.01323 0.00000 0.00548 0.00548 2.02749 R7 2.02201 0.00708 0.00000 0.00294 0.00294 2.02494 R8 2.91018 0.06732 0.00000 0.03074 0.03074 2.94092 R9 2.02201 0.01197 0.00000 0.00496 0.00496 2.02697 R10 2.02201 0.00213 0.00000 0.00088 0.00088 2.02289 R11 2.91018 0.09322 0.00000 0.04256 0.04256 2.95274 R12 2.02201 0.01031 0.00000 0.00428 0.00428 2.02628 R13 2.91018 -0.14248 0.00000 -0.06506 -0.06506 2.84512 R14 2.02201 -0.02970 0.00000 -0.01232 -0.01232 2.00969 R15 1.77937 0.15034 0.00000 0.05044 0.05044 1.82981 A1 2.09241 -0.01699 0.00000 -0.00907 -0.00913 2.08329 A2 2.09836 0.00034 0.00000 0.00018 0.00013 2.09849 A3 2.09241 0.01664 0.00000 0.00889 0.00884 2.10125 A4 1.91063 -0.02726 0.00000 -0.00738 -0.00898 1.90165 A5 1.91063 0.20292 0.00000 0.10048 0.09946 2.01010 A6 1.91063 -0.01949 0.00000 -0.00450 -0.00589 1.90474 A7 1.91063 -0.10856 0.00000 -0.05731 -0.05684 1.85379 A8 1.91063 -0.02194 0.00000 -0.00575 -0.00614 1.90449 A9 1.91063 0.22479 0.00000 0.11217 0.11242 2.02306 A10 1.91063 0.02696 0.00000 0.00968 0.00855 1.91919 A11 1.91063 -0.05066 0.00000 -0.02505 -0.02397 1.88666 A12 1.91063 -0.07059 0.00000 -0.03375 -0.03497 1.87567 A13 1.91063 -0.06684 0.00000 -0.03378 -0.03227 1.87837 A14 1.91063 -0.06747 0.00000 -0.03092 -0.03254 1.87809 A15 1.91063 0.25642 0.00000 0.12796 0.12822 2.03885 A16 1.91063 0.03019 0.00000 0.01072 0.00924 1.91987 A17 1.91063 -0.12117 0.00000 -0.06415 -0.06330 1.84733 A18 1.91063 -0.03112 0.00000 -0.00982 -0.01083 1.89980 A19 1.91063 -0.07868 0.00000 -0.03538 -0.03583 1.87480 A20 1.91063 0.32438 0.00000 0.15855 0.15825 2.06888 A21 1.91063 -0.08008 0.00000 -0.03550 -0.03599 1.87464 A22 2.09241 0.01095 0.00000 0.00585 0.00571 2.09812 A23 2.09836 -0.00753 0.00000 -0.00402 -0.00416 2.09419 A24 2.09241 -0.00342 0.00000 -0.00183 -0.00197 2.09044 D1 -3.13304 0.03088 0.00000 0.01860 0.01885 -3.11419 D2 1.05575 -0.05282 0.00000 -0.03290 -0.03316 1.02259 D3 0.00855 0.00162 0.00000 -0.00048 -0.00023 0.00832 D4 -2.08584 -0.08208 0.00000 -0.05198 -0.05223 -2.13808 D5 -1.86192 0.03528 0.00000 0.02482 0.02590 -1.83602 D6 2.32687 0.08217 0.00000 0.05158 0.05216 2.37903 D7 0.23248 0.04440 0.00000 0.02774 0.02700 0.25948 D8 2.32687 -0.04366 0.00000 -0.02492 -0.02446 2.30242 D9 0.23248 0.00323 0.00000 0.00184 0.00180 0.23428 D10 -1.86192 -0.03454 0.00000 -0.02200 -0.02336 -1.88527 D11 -2.99237 0.07227 0.00000 0.04605 0.04562 -2.94675 D12 -0.89797 0.02699 0.00000 0.01955 0.01962 -0.87836 D13 1.19642 0.10458 0.00000 0.06694 0.06677 1.26319 D14 -0.89797 0.04594 0.00000 0.02921 0.02882 -0.86916 D15 1.19642 0.00066 0.00000 0.00271 0.00282 1.19924 D16 -2.99237 0.07825 0.00000 0.05011 0.04997 -2.94240 D17 1.19642 0.00471 0.00000 0.00506 0.00514 1.20156 D18 -2.99237 -0.04057 0.00000 -0.02143 -0.02086 -3.01323 D19 -0.89797 0.03702 0.00000 0.02596 0.02629 -0.87168 D20 -2.89480 -0.03397 0.00000 -0.02120 -0.02249 -2.91729 D21 -0.80041 0.01841 0.00000 0.01074 0.00963 -0.79078 D22 1.29399 -0.03493 0.00000 -0.01890 -0.01799 1.27600 D23 -2.89480 0.01745 0.00000 0.01304 0.01413 -2.88068 D24 -0.80041 0.02135 0.00000 0.01327 0.01339 -0.78702 D25 1.29399 0.07374 0.00000 0.04522 0.04550 1.33949 D26 0.96971 -0.00110 0.00000 0.00133 0.00124 0.97095 D27 -2.17189 -0.04736 0.00000 -0.03010 -0.03019 -2.20208 D28 3.06410 0.05214 0.00000 0.03335 0.03344 3.09754 D29 -0.07749 0.00588 0.00000 0.00192 0.00201 -0.07549 Item Value Threshold Converged? Maximum Force 0.324379 0.000450 NO RMS Force 0.081620 0.000300 NO Maximum Displacement 1.072587 0.001800 NO RMS Displacement 0.312617 0.001200 NO Predicted change in Energy=-2.156561D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434436 -2.206396 1.944539 2 1 0 -1.557400 -2.760093 2.206485 3 1 0 -3.393884 -2.668906 2.038130 4 6 0 -2.330104 -0.923934 1.519388 5 1 0 -3.310505 -0.538211 1.334853 6 6 0 -1.451278 -0.716068 0.247835 7 1 0 -0.529338 -0.285423 0.587969 8 1 0 -1.949014 -0.037747 -0.415766 9 6 0 -1.114487 -2.000667 -0.563548 10 1 0 -0.357962 -1.743703 -1.279206 11 1 0 -0.735749 -2.728150 0.124367 12 6 0 -2.279090 -2.641048 -1.385189 13 1 0 -1.956810 -3.616611 -1.692046 14 6 0 -3.623428 -2.797508 -0.725625 15 1 0 -4.115265 -1.953034 -0.306153 16 1 0 -4.054687 -3.664227 -0.705460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069760 0.000000 3 H 1.069212 1.846437 0.000000 4 C 1.355119 2.107285 2.108471 0.000000 5 H 1.980418 2.961398 2.245309 1.069590 0.000000 6 C 2.463023 2.832951 3.285187 1.559613 2.161011 7 H 3.026519 3.130574 3.998697 2.125558 2.890783 8 H 3.241869 3.800096 3.877145 2.162263 2.273497 9 C 2.841670 2.906197 3.522914 2.641155 3.250415 10 H 3.862429 3.823839 4.591028 3.520440 4.123594 11 H 2.543775 2.238604 3.275924 2.782669 3.590332 12 C 3.361568 3.665396 3.600368 3.374559 3.589480 13 H 3.929577 4.011446 4.108228 4.207513 4.524506 14 C 2.982095 3.587080 2.776251 3.197351 3.073746 15 H 2.820459 3.675237 2.555098 2.752898 2.311334 16 H 3.431177 3.941234 2.992426 3.928529 3.806397 6 7 8 9 10 6 C 0.000000 7 H 1.072902 0.000000 8 H 1.071553 1.756220 0.000000 9 C 1.556266 2.147197 2.138067 0.000000 10 H 2.140847 2.375352 2.487421 1.072626 0.000000 11 H 2.139089 2.494885 3.000338 1.070468 1.755528 12 C 2.656612 3.536093 2.797482 1.562524 2.123015 13 H 3.525883 4.281700 3.799634 2.143430 2.496905 14 C 3.162002 4.196367 3.242832 2.637426 3.475662 15 H 2.988949 4.054535 2.893611 3.012174 3.886898 16 H 4.046993 5.051471 4.203468 3.381175 4.205160 11 12 13 14 15 11 H 0.000000 12 C 2.160613 0.000000 13 H 2.362141 1.072264 0.000000 14 C 3.010979 1.505573 2.093446 0.000000 15 H 3.493892 2.238129 3.057305 1.063483 0.000000 16 H 3.546858 2.159090 2.318773 0.968293 1.758209 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 -1.327909 -1.027046 0.671615 2 1 0 -1.429583 -0.657667 1.670419 3 1 0 -1.019989 -2.039015 0.515672 4 6 0 -1.608400 -0.225310 -0.384269 5 1 0 -1.473441 -0.781130 -1.288079 6 6 0 -0.769989 1.087512 -0.461458 7 1 0 -1.427247 1.880789 -0.161720 8 1 0 -0.449469 1.240323 -1.472468 9 6 0 0.495471 1.140450 0.442850 10 1 0 0.854721 2.151122 0.439807 11 1 0 0.198257 0.860499 1.432392 12 6 0 1.708345 0.255264 0.010571 13 1 0 2.393375 0.224735 0.834921 14 6 0 1.447231 -1.166295 -0.411018 15 1 0 0.758504 -1.374319 -1.194202 16 1 0 1.926375 -1.892787 0.013509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7260865 3.0382855 2.2726719 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 223.8086923291 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) = -231.532864072 A.U. after 16 cycles Convg = 0.1914D-08 -V/T = 2.0020 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 0.011356695 0.037744149 0.022120927 2 1 0.000574587 -0.012956568 -0.013250045 3 1 -0.001212733 0.001344989 0.025077079 4 6 -0.040198817 -0.074654866 -0.055095604 5 1 -0.005081739 0.018955758 0.007180693 6 6 0.026218840 0.010658478 0.022979308 7 1 0.012786121 0.008340547 -0.010148225 8 1 -0.002791798 0.009232566 0.000892776 9 6 -0.021087584 0.035222823 -0.022763771 10 1 0.013034374 0.003036215 0.000343760 11 1 0.002457594 -0.011484787 -0.003083908 12 6 -0.102611903 -0.048044777 0.119451266 13 1 0.003203909 -0.002946970 -0.017799191 14 6 0.159920022 0.117466663 -0.068126387 15 1 0.000690263 0.001184426 0.008157001 16 1 -0.057257832 -0.093098646 -0.015935680 ------------------------------------------------------------------- Cartesian Forces: Max 0.159920022 RMS 0.046028433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.128192287 RMS 0.025403786 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-01 DEPred=-2.16D-01 R= 4.88D-01 Trust test= 4.88D-01 RLast= 3.40D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.403 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.34490. Iteration 1 RMS(Cart)= 0.35867771 RMS(Int)= 0.02209439 Iteration 2 RMS(Cart)= 0.07590483 RMS(Int)= 0.00230327 Iteration 3 RMS(Cart)= 0.00263671 RMS(Int)= 0.00209710 Iteration 4 RMS(Cart)= 0.00000574 RMS(Int)= 0.00209710 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00209710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02155 0.00393 -0.00061 0.00000 -0.00061 2.02094 R2 2.02052 0.00270 -0.00200 0.00000 -0.00200 2.01852 R3 2.56080 -0.01491 -0.00021 0.00000 -0.00021 2.56060 R4 2.02123 0.01026 -0.00104 0.00000 -0.00104 2.02019 R5 2.94724 0.01203 0.04985 0.00000 0.04985 2.99709 R6 2.02749 0.01112 0.00738 0.00000 0.00738 2.03487 R7 2.02494 0.00659 0.00395 0.00000 0.00395 2.02889 R8 2.94092 -0.00159 0.04134 0.00000 0.04134 2.98226 R9 2.02697 0.00969 0.00667 0.00000 0.00667 2.03364 R10 2.02289 0.00669 0.00119 0.00000 0.00119 2.02408 R11 2.95274 -0.00605 0.05724 0.00000 0.05724 3.00999 R12 2.02628 0.00874 0.00575 0.00000 0.00575 2.03204 R13 2.84512 -0.12819 -0.08750 0.00000 -0.08750 2.75763 R14 2.00969 0.00384 -0.01656 0.00000 -0.01656 1.99313 R15 1.82981 0.10850 0.06784 0.00000 0.06784 1.89765 A1 2.08329 -0.00893 -0.01227 0.00000 -0.01243 2.07086 A2 2.09849 0.00530 0.00018 0.00000 0.00002 2.09851 A3 2.10125 0.00353 0.01189 0.00000 0.01173 2.11298 A4 1.90165 -0.01206 -0.01208 0.00000 -0.01705 1.88460 A5 2.01010 0.06943 0.13377 0.00000 0.13047 2.14056 A6 1.90474 -0.00232 -0.00792 0.00000 -0.01232 1.89242 A7 1.85379 0.00501 -0.07645 0.00000 -0.07463 1.77916 A8 1.90449 -0.00622 -0.00826 0.00000 -0.00989 1.89460 A9 2.02306 0.00935 0.15120 0.00000 0.15160 2.17466 A10 1.91919 -0.00291 0.01150 0.00000 0.00801 1.92720 A11 1.88666 -0.00741 -0.03224 0.00000 -0.02880 1.85787 A12 1.87567 0.00166 -0.04703 0.00000 -0.05085 1.82482 A13 1.87837 -0.00690 -0.04339 0.00000 -0.03845 1.83992 A14 1.87809 0.00560 -0.04376 0.00000 -0.04894 1.82916 A15 2.03885 0.00954 0.17244 0.00000 0.17272 2.21157 A16 1.91987 -0.00205 0.01243 0.00000 0.00779 1.92766 A17 1.84733 0.00159 -0.08513 0.00000 -0.08196 1.76537 A18 1.89980 -0.00838 -0.01457 0.00000 -0.01815 1.88165 A19 1.87480 0.00131 -0.04819 0.00000 -0.05015 1.82465 A20 2.06888 0.04869 0.21283 0.00000 0.21154 2.28042 A21 1.87464 -0.00926 -0.04840 0.00000 -0.05047 1.82417 A22 2.09812 0.00160 0.00767 0.00000 0.00723 2.10535 A23 2.09419 -0.00137 -0.00560 0.00000 -0.00604 2.08815 A24 2.09044 -0.00050 -0.00265 0.00000 -0.00310 2.08735 D1 -3.11419 0.00390 0.02535 0.00000 0.02595 -3.08824 D2 1.02259 -0.03321 -0.04459 0.00000 -0.04520 0.97739 D3 0.00832 -0.00248 -0.00031 0.00000 0.00030 0.00862 D4 -2.13808 -0.03959 -0.07025 0.00000 -0.07085 -2.20892 D5 -1.83602 0.01658 0.03483 0.00000 0.03802 -1.79800 D6 2.37903 0.02048 0.07014 0.00000 0.07181 2.45084 D7 0.25948 0.01658 0.03631 0.00000 0.03395 0.29342 D8 2.30242 -0.01550 -0.03289 0.00000 -0.03136 2.27105 D9 0.23428 -0.01160 0.00242 0.00000 0.00243 0.23671 D10 -1.88527 -0.01550 -0.03141 0.00000 -0.03543 -1.92071 D11 -2.94675 0.00195 0.06135 0.00000 0.05999 -2.88676 D12 -0.87836 -0.00115 0.02638 0.00000 0.02660 -0.85176 D13 1.26319 -0.00103 0.08980 0.00000 0.08906 1.35225 D14 -0.86916 0.00893 0.03875 0.00000 0.03759 -0.83157 D15 1.19924 0.00583 0.00379 0.00000 0.00420 1.20343 D16 -2.94240 0.00596 0.06720 0.00000 0.06666 -2.87574 D17 1.20156 0.00242 0.00691 0.00000 0.00723 1.20880 D18 -3.01323 -0.00068 -0.02806 0.00000 -0.02616 -3.03939 D19 -0.87168 -0.00056 0.03536 0.00000 0.03631 -0.83538 D20 -2.91729 -0.01388 -0.03025 0.00000 -0.03411 -2.95141 D21 -0.79078 0.00923 0.01295 0.00000 0.00965 -0.78113 D22 1.27600 -0.01212 -0.02419 0.00000 -0.02141 1.25459 D23 -2.88068 0.01099 0.01900 0.00000 0.02236 -2.85831 D24 -0.78702 -0.00635 0.01800 0.00000 0.01822 -0.76880 D25 1.33949 0.01676 0.06120 0.00000 0.06199 1.40148 D26 0.97095 -0.02053 0.00167 0.00000 0.00137 0.97232 D27 -2.20208 -0.03059 -0.04060 0.00000 -0.04087 -2.24295 D28 3.09754 0.00792 0.04497 0.00000 0.04525 -3.14040 D29 -0.07549 -0.00214 0.00270 0.00000 0.00300 -0.07249 Item Value Threshold Converged? Maximum Force 0.128192 0.000450 NO RMS Force 0.025404 0.000300 NO Maximum Displacement 1.409997 0.001800 NO RMS Displacement 0.420294 0.001200 NO Predicted change in Energy=-1.132625D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323524 -1.983214 2.425610 2 1 0 -1.496708 -2.626430 2.640892 3 1 0 -3.291867 -2.256389 2.784268 4 6 0 -2.128119 -0.821902 1.755368 5 1 0 -3.066667 -0.313607 1.695317 6 6 0 -1.433877 -0.762755 0.330624 7 1 0 -0.446232 -0.412549 0.578464 8 1 0 -1.948732 -0.037224 -0.270406 9 6 0 -1.241184 -2.004150 -0.624541 10 1 0 -0.525268 -1.688320 -1.363347 11 1 0 -0.822768 -2.767388 -0.000327 12 6 0 -2.353054 -2.680840 -1.542638 13 1 0 -1.901997 -3.595661 -1.883131 14 6 0 -3.736555 -3.041658 -1.250725 15 1 0 -4.416716 -2.318576 -0.894405 16 1 0 -4.060165 -3.971061 -1.450450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069438 0.000000 3 H 1.068152 1.838500 0.000000 4 C 1.355011 2.106930 2.114403 0.000000 5 H 1.968039 2.950938 2.238511 1.069038 0.000000 6 C 2.582626 2.968934 3.421029 1.585990 2.174885 7 H 3.066458 3.202870 4.045116 2.093184 2.850234 8 H 3.346019 3.922240 4.007460 2.179830 2.278208 9 C 3.236560 3.334004 3.986090 2.801488 3.401774 10 H 4.204387 4.225834 5.017916 3.611951 4.207608 11 H 2.958439 2.729487 3.756533 2.927683 3.732470 12 C 4.029211 4.270621 4.447881 3.792504 4.073988 13 H 4.619839 4.644400 5.050743 4.580780 4.993358 14 C 4.078283 4.509324 4.134678 4.068289 4.070647 15 H 3.939088 4.595600 3.847309 3.807756 3.542484 16 H 4.689488 5.011828 4.632842 4.891552 4.925430 6 7 8 9 10 6 C 0.000000 7 H 1.076806 0.000000 8 H 1.073642 1.766057 0.000000 9 C 1.578142 2.147642 2.120102 0.000000 10 H 2.133490 2.324751 2.438624 1.076158 0.000000 11 H 2.121683 2.453986 2.965558 1.071097 1.763723 12 C 2.834263 3.644199 2.961545 1.592817 2.087592 13 H 3.625632 4.279124 3.907114 2.133924 2.409047 14 C 3.605050 4.591772 3.630971 2.774059 3.486627 15 H 3.580308 4.644031 3.418316 3.202451 3.969949 16 H 4.512521 5.462601 4.617978 3.535183 4.208799 11 12 13 14 15 11 H 0.000000 12 C 2.174395 0.000000 13 H 2.322870 1.075308 0.000000 14 C 3.182589 1.459273 2.018033 0.000000 15 H 3.730587 2.193204 2.988702 1.054719 0.000000 16 H 3.745988 2.141821 2.232896 1.004193 1.779613 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 -1.903813 -1.062214 0.546719 2 1 0 -1.993671 -0.777984 1.573771 3 1 0 -1.889243 -2.101958 0.302445 4 6 0 -1.861855 -0.115732 -0.422025 5 1 0 -1.825236 -0.612875 -1.367725 6 6 0 -0.791381 1.054482 -0.429010 7 1 0 -1.374217 1.891588 -0.083950 8 1 0 -0.467292 1.214967 -1.439910 9 6 0 0.539441 1.056646 0.419191 10 1 0 0.893932 2.072400 0.392783 11 1 0 0.232314 0.793183 1.410911 12 6 0 1.876993 0.255113 0.094286 13 1 0 2.472568 0.351523 0.984388 14 6 0 2.078043 -1.125770 -0.332584 15 1 0 1.601287 -1.495601 -1.197662 16 1 0 2.724990 -1.710396 0.165488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0591561 2.0796813 1.6979452 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 211.5575598929 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) = -231.553167041 A.U. after 15 cycles Convg = 0.4504D-08 -V/T = 2.0031 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 0.031208373 0.031976326 -0.002656622 2 1 -0.002399564 -0.015672167 -0.010582970 3 1 0.001566255 0.006615951 0.020418378 4 6 -0.066034173 -0.073579763 -0.048688023 5 1 -0.002420454 0.020150581 0.002086968 6 6 0.019252760 0.013319001 0.017529538 7 1 0.011055492 0.006270379 -0.017570783 8 1 -0.000811550 0.012704156 0.006119047 9 6 -0.022985061 0.022215551 -0.007641066 10 1 0.013959974 0.002234116 0.005350668 11 1 0.002017664 -0.015300873 -0.005998466 12 6 -0.092754362 -0.070775258 0.083877657 13 1 0.011977452 0.003144585 -0.016373597 14 6 0.128792480 0.104432001 -0.013256898 15 1 -0.008919584 0.005703443 0.015139513 16 1 -0.023505702 -0.053438028 -0.027753343 ------------------------------------------------------------------- Cartesian Forces: Max 0.128792480 RMS 0.038664610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.110557492 RMS 0.021111977 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00244 0.00260 Eigenvalues --- 0.01554 0.02660 0.02684 0.02695 0.02840 Eigenvalues --- 0.03045 0.05156 0.05204 0.10929 0.11248 Eigenvalues --- 0.13303 0.13477 0.13871 0.14056 0.15891 Eigenvalues --- 0.16000 0.16000 0.16010 0.20656 0.22665 Eigenvalues --- 0.22931 0.26615 0.27929 0.28519 0.28519 Eigenvalues --- 0.34256 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37858 Eigenvalues --- 0.54005 0.59762 RFO step: Lambda=-1.01420420D-01 EMin= 2.36648661D-03 Quartic linear search produced a step of -0.06829. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.11725778 RMS(Int)= 0.00371337 Iteration 2 RMS(Cart)= 0.00572607 RMS(Int)= 0.00099769 Iteration 3 RMS(Cart)= 0.00001623 RMS(Int)= 0.00099762 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00099762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02094 0.00544 0.00004 0.00768 0.00772 2.02867 R2 2.01852 0.00374 0.00014 0.00530 0.00543 2.02395 R3 2.56060 -0.02047 0.00001 -0.02137 -0.02136 2.53924 R4 2.02019 0.01159 0.00007 0.01671 0.01678 2.03697 R5 2.99709 -0.01761 -0.00340 -0.02532 -0.02872 2.96837 R6 2.03487 0.00814 -0.00050 0.01241 0.01190 2.04677 R7 2.02889 0.00555 -0.00027 0.00828 0.00801 2.03690 R8 2.98226 -0.01773 -0.00282 -0.02854 -0.03136 2.95090 R9 2.03364 0.00627 -0.00046 0.00976 0.00931 2.04295 R10 2.02408 0.00820 -0.00008 0.01170 0.01162 2.03570 R11 3.00999 -0.03024 -0.00391 -0.04929 -0.05320 2.95679 R12 2.03204 0.00753 -0.00039 0.01121 0.01081 2.04285 R13 2.75763 -0.11056 0.00598 -0.20125 -0.19527 2.56236 R14 1.99313 0.01478 0.00113 0.01969 0.02082 2.01395 R15 1.89765 0.06255 -0.00463 0.06788 0.06325 1.96090 A1 2.07086 -0.00635 0.00085 -0.01757 -0.01674 2.05411 A2 2.09851 0.00723 0.00000 0.01839 0.01836 2.11687 A3 2.11298 -0.00099 -0.00080 -0.00147 -0.00230 2.11068 A4 1.88460 0.00134 0.00116 0.02911 0.02620 1.91080 A5 2.14056 0.02066 -0.00891 0.06534 0.05332 2.19388 A6 1.89242 0.00362 0.00084 0.03100 0.02797 1.92039 A7 1.77916 0.02961 0.00510 0.07453 0.07971 1.85886 A8 1.89460 0.00259 0.00068 -0.00845 -0.00749 1.88711 A9 2.17466 -0.04656 -0.01035 -0.08550 -0.09544 2.07921 A10 1.92720 -0.01051 -0.00055 -0.02406 -0.02479 1.90241 A11 1.85787 -0.00070 0.00197 -0.00874 -0.00531 1.85256 A12 1.82482 0.02522 0.00347 0.05079 0.05362 1.87844 A13 1.83992 0.00100 0.00263 -0.00164 0.00166 1.84158 A14 1.82916 0.02502 0.00334 0.05491 0.05751 1.88667 A15 2.21157 -0.03815 -0.01180 -0.07066 -0.08218 2.12939 A16 1.92766 -0.00819 -0.00053 -0.01753 -0.01813 1.90954 A17 1.76537 0.02207 0.00560 0.05382 0.05971 1.82509 A18 1.88165 -0.00192 0.00124 -0.01947 -0.01761 1.86404 A19 1.82465 0.00546 0.00342 0.03356 0.03541 1.86006 A20 2.28042 -0.00203 -0.01445 0.01563 0.00005 2.28047 A21 1.82417 0.00990 0.00345 0.04172 0.04362 1.86779 A22 2.10535 0.00457 -0.00049 0.01054 0.00996 2.11531 A23 2.08815 -0.00349 0.00041 -0.00882 -0.00849 2.07966 A24 2.08735 -0.00133 0.00021 -0.00359 -0.00347 2.08388 D1 -3.08824 -0.00236 -0.00177 -0.01272 -0.01398 -3.10223 D2 0.97739 -0.02754 0.00309 -0.14741 -0.14484 0.83255 D3 0.00862 -0.00547 -0.00002 -0.03034 -0.02985 -0.02123 D4 -2.20892 -0.03065 0.00484 -0.16503 -0.16071 -2.36963 D5 -1.79800 0.01445 -0.00260 0.06876 0.06759 -1.73042 D6 2.45084 0.01103 -0.00490 0.06351 0.05958 2.51042 D7 0.29342 0.01086 -0.00232 0.07041 0.06723 0.36065 D8 2.27105 -0.00988 0.00214 -0.06571 -0.06318 2.20788 D9 0.23671 -0.01330 -0.00017 -0.07096 -0.07118 0.16553 D10 -1.92071 -0.01347 0.00242 -0.06407 -0.06353 -1.98424 D11 -2.88676 -0.00482 -0.00410 -0.01873 -0.02340 -2.91016 D12 -0.85176 -0.00257 -0.00182 -0.01494 -0.01688 -0.86864 D13 1.35225 -0.01089 -0.00608 -0.04500 -0.05224 1.30001 D14 -0.83157 0.00356 -0.00257 0.01791 0.01569 -0.81588 D15 1.20343 0.00581 -0.00029 0.02170 0.02221 1.22565 D16 -2.87574 -0.00251 -0.00455 -0.00836 -0.01315 -2.88889 D17 1.20880 0.00302 -0.00049 0.01033 0.01020 1.21900 D18 -3.03939 0.00527 0.00179 0.01412 0.01672 -3.02266 D19 -0.83538 -0.00305 -0.00248 -0.01594 -0.01863 -0.85401 D20 -2.95141 -0.01240 0.00233 -0.06445 -0.06332 -3.01473 D21 -0.78113 0.00822 -0.00066 0.05712 0.05554 -0.72558 D22 1.25459 -0.01067 0.00146 -0.06877 -0.06714 1.18745 D23 -2.85831 0.00995 -0.00153 0.05279 0.05173 -2.80658 D24 -0.76880 -0.01081 -0.00124 -0.06630 -0.06695 -0.83575 D25 1.40148 0.00981 -0.00423 0.05526 0.05192 1.45340 D26 0.97232 -0.01867 -0.00009 -0.11990 -0.12028 0.85205 D27 -2.24295 -0.02283 0.00279 -0.14964 -0.14712 -2.39007 D28 -3.14040 0.00026 -0.00309 -0.00145 -0.00427 3.13852 D29 -0.07249 -0.00389 -0.00020 -0.03118 -0.03111 -0.10360 Item Value Threshold Converged? Maximum Force 0.110557 0.000450 NO RMS Force 0.021112 0.000300 NO Maximum Displacement 0.384437 0.001800 NO RMS Displacement 0.120683 0.001200 NO Predicted change in Energy=-5.788008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360998 -2.045906 2.332302 2 1 0 -1.521222 -2.684743 2.530085 3 1 0 -3.305685 -2.320190 2.755898 4 6 0 -2.221308 -0.905178 1.636041 5 1 0 -3.170479 -0.396911 1.584582 6 6 0 -1.453708 -0.750595 0.274321 7 1 0 -0.475398 -0.353531 0.515913 8 1 0 -1.984260 -0.032905 -0.330054 9 6 0 -1.203461 -2.016413 -0.605174 10 1 0 -0.473078 -1.715845 -1.343376 11 1 0 -0.782251 -2.782921 0.023717 12 6 0 -2.347062 -2.689444 -1.434263 13 1 0 -1.937660 -3.605021 -1.837666 14 6 0 -3.640464 -2.940452 -1.113825 15 1 0 -4.261183 -2.184350 -0.690969 16 1 0 -4.055220 -3.857320 -1.366957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073524 0.000000 3 H 1.071027 1.835265 0.000000 4 C 1.343709 2.110992 2.105282 0.000000 5 H 1.983312 2.974592 2.255940 1.077919 0.000000 6 C 2.595437 2.972198 3.471552 1.570792 2.188419 7 H 3.117513 3.253489 4.110451 2.146440 2.899551 8 H 3.358905 3.927727 4.062134 2.163928 2.281545 9 C 3.157455 3.221410 3.975982 2.700722 3.359609 10 H 4.145334 4.128083 5.019258 3.548298 4.193864 11 H 2.892265 2.614879 3.747886 2.862934 3.719270 12 C 3.821170 4.049455 4.314250 3.553334 3.879065 13 H 4.471989 4.483032 4.962168 4.408656 4.850112 14 C 3.783257 4.223109 3.933390 3.703797 3.737899 15 H 3.573519 4.258282 3.579431 3.348485 3.092363 16 H 4.453777 4.794061 4.463464 4.593079 4.633442 6 7 8 9 10 6 C 0.000000 7 H 1.083105 0.000000 8 H 1.077883 1.759297 0.000000 9 C 1.561547 2.133562 2.149335 0.000000 10 H 2.123744 2.304965 2.478463 1.081084 0.000000 11 H 2.154996 2.497670 3.022014 1.077245 1.761586 12 C 2.734314 3.572506 2.899672 1.564667 2.113758 13 H 3.583636 4.271970 3.877509 2.140505 2.440964 14 C 3.391803 4.400665 3.436733 2.655477 3.403629 15 H 3.296871 4.375001 3.153308 3.063532 3.872322 16 H 4.371888 5.351343 4.471040 3.478762 4.173514 11 12 13 14 15 11 H 0.000000 12 C 2.140812 0.000000 13 H 2.339992 1.081029 0.000000 14 C 3.080292 1.355940 1.965995 0.000000 15 H 3.601671 2.114584 2.954992 1.065734 0.000000 16 H 3.714920 2.070331 2.183869 1.037664 1.816097 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 -1.819253 -1.018547 0.564547 2 1 0 -1.874961 -0.718672 1.593831 3 1 0 -1.905140 -2.063342 0.345171 4 6 0 -1.714805 -0.111979 -0.421749 5 1 0 -1.713038 -0.615989 -1.374575 6 6 0 -0.714562 1.098808 -0.451701 7 1 0 -1.276419 1.969933 -0.137740 8 1 0 -0.388742 1.239456 -1.469489 9 6 0 0.559048 1.055160 0.450763 10 1 0 0.951474 2.062494 0.446029 11 1 0 0.252287 0.795187 1.450147 12 6 0 1.789218 0.151879 0.105873 13 1 0 2.462619 0.212786 0.949345 14 6 0 1.848367 -1.120865 -0.358021 15 1 0 1.264329 -1.431606 -1.193562 16 1 0 2.539507 -1.776979 0.052571 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0225814 2.3463078 1.8847906 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 216.7306900711 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) = -231.609890685 A.U. after 12 cycles Convg = 0.7238D-08 -V/T = 2.0024 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 0.027578764 0.024848111 0.000416606 2 1 -0.003614285 -0.011158363 -0.009573468 3 1 0.003315884 0.006438303 0.014960788 4 6 -0.054984740 -0.054177850 -0.043173696 5 1 0.003534714 0.014829931 0.002338862 6 6 0.017257476 0.006008792 0.024240050 7 1 0.003693663 0.005042103 -0.008262174 8 1 -0.000374858 0.005430372 0.002889365 9 6 -0.019920490 0.024787981 -0.015965456 10 1 0.008526154 -0.000867691 0.003236181 11 1 0.000609266 -0.006628783 -0.002901928 12 6 -0.017937822 -0.058311092 0.060863134 13 1 0.011029866 0.006925156 -0.014689061 14 6 0.044792300 0.058621388 -0.011552410 15 1 -0.004758599 -0.002091561 0.013747006 16 1 -0.018747294 -0.019696798 -0.016573797 ------------------------------------------------------------------- Cartesian Forces: Max 0.060863134 RMS 0.023731038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030521188 RMS 0.011211285 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.67D-02 DEPred=-5.79D-02 R= 9.80D-01 SS= 1.41D+00 RLast= 4.77D-01 DXNew= 5.0454D-01 1.4310D+00 Trust test= 9.80D-01 RLast= 4.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00239 0.00246 0.00279 Eigenvalues --- 0.01248 0.02303 0.02686 0.02737 0.03211 Eigenvalues --- 0.03453 0.05198 0.05288 0.10148 0.10594 Eigenvalues --- 0.13495 0.13723 0.14031 0.14118 0.15798 Eigenvalues --- 0.15924 0.16007 0.16051 0.19995 0.22445 Eigenvalues --- 0.22495 0.26594 0.28131 0.28497 0.30115 Eigenvalues --- 0.36659 0.37181 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37404 0.39088 Eigenvalues --- 0.53268 0.59856 RFO step: Lambda=-3.34733292D-02 EMin= 2.36092706D-03 Quartic linear search produced a step of 0.95026. Iteration 1 RMS(Cart)= 0.19068442 RMS(Int)= 0.04403967 Iteration 2 RMS(Cart)= 0.05922113 RMS(Int)= 0.00673150 Iteration 3 RMS(Cart)= 0.00371152 RMS(Int)= 0.00593632 Iteration 4 RMS(Cart)= 0.00001484 RMS(Int)= 0.00593631 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00593631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02867 0.00205 0.00734 -0.00260 0.00474 2.03341 R2 2.02395 0.00134 0.00516 -0.00172 0.00345 2.02739 R3 2.53924 -0.01692 -0.02030 -0.02073 -0.04102 2.49822 R4 2.03697 0.00377 0.01595 -0.00764 0.00831 2.04528 R5 2.96837 -0.01667 -0.02729 -0.04478 -0.07208 2.89629 R6 2.04677 0.00334 0.01131 -0.00329 0.00802 2.05479 R7 2.03690 0.00218 0.00762 -0.00266 0.00496 2.04186 R8 2.95090 -0.01075 -0.02980 -0.01503 -0.04483 2.90606 R9 2.04295 0.00331 0.00885 0.00060 0.00945 2.05240 R10 2.03570 0.00326 0.01104 -0.00346 0.00758 2.04328 R11 2.95679 -0.02110 -0.05055 -0.03864 -0.08919 2.86760 R12 2.04285 0.00379 0.01027 -0.00024 0.01003 2.05288 R13 2.56236 -0.03052 -0.18556 0.13952 -0.04604 2.51631 R14 2.01395 0.00674 0.01978 -0.00045 0.01933 2.03328 R15 1.96090 0.02894 0.06010 -0.00922 0.05089 2.01179 A1 2.05411 -0.00404 -0.01591 -0.00579 -0.02176 2.03236 A2 2.11687 0.00504 0.01745 0.01086 0.02825 2.14512 A3 2.11068 -0.00108 -0.00218 -0.00508 -0.00732 2.10337 A4 1.91080 0.00429 0.02490 0.07916 0.08487 1.99567 A5 2.19388 0.00824 0.05066 0.00190 0.03435 2.22823 A6 1.92039 0.00247 0.02658 0.04149 0.04794 1.96832 A7 1.85886 0.01428 0.07574 -0.00550 0.07168 1.93055 A8 1.88711 0.00227 -0.00712 0.00722 -0.00008 1.88704 A9 2.07921 -0.02480 -0.09070 -0.02130 -0.11083 1.96838 A10 1.90241 -0.00604 -0.02356 -0.00690 -0.03175 1.87066 A11 1.85256 0.00305 -0.00504 0.03732 0.03551 1.88807 A12 1.87844 0.01166 0.05095 -0.01004 0.03835 1.91679 A13 1.84158 0.00340 0.00158 0.03451 0.03904 1.88062 A14 1.88667 0.01218 0.05465 -0.00823 0.04286 1.92953 A15 2.12939 -0.02301 -0.07809 -0.04353 -0.12057 2.00882 A16 1.90954 -0.00535 -0.01723 -0.01390 -0.03247 1.87706 A17 1.82509 0.01250 0.05674 0.02065 0.07974 1.90482 A18 1.86404 0.00067 -0.01674 0.01198 -0.00496 1.85908 A19 1.86006 0.00276 0.03365 0.06206 0.07534 1.93540 A20 2.28047 -0.00387 0.00005 -0.01387 -0.03187 2.24859 A21 1.86779 0.01224 0.04145 0.12660 0.14990 2.01770 A22 2.11531 0.00474 0.00946 0.02077 0.02926 2.14457 A23 2.07966 0.00160 -0.00807 0.03441 0.02538 2.10504 A24 2.08388 -0.00632 -0.00330 -0.04632 -0.05058 2.03330 D1 -3.10223 -0.00251 -0.01329 -0.01362 -0.02402 -3.12625 D2 0.83255 -0.02251 -0.13764 -0.19473 -0.33526 0.49729 D3 -0.02123 -0.00422 -0.02837 -0.01405 -0.03953 -0.06075 D4 -2.36963 -0.02422 -0.15271 -0.19517 -0.35077 -2.72040 D5 -1.73042 0.01120 0.06423 0.09511 0.16161 -1.56880 D6 2.51042 0.00969 0.05662 0.10239 0.16064 2.67106 D7 0.36065 0.01043 0.06389 0.12590 0.18757 0.54822 D8 2.20788 -0.00957 -0.06004 -0.10045 -0.15933 2.04854 D9 0.16553 -0.01108 -0.06764 -0.09317 -0.16030 0.00522 D10 -1.98424 -0.01034 -0.06037 -0.06966 -0.13338 -2.11762 D11 -2.91016 -0.00270 -0.02224 0.01687 -0.00644 -2.91661 D12 -0.86864 -0.00134 -0.01604 0.01441 -0.00128 -0.86992 D13 1.30001 -0.00735 -0.04964 -0.01217 -0.06291 1.23711 D14 -0.81588 0.00234 0.01491 0.02590 0.04025 -0.77563 D15 1.22565 0.00371 0.02111 0.02343 0.04541 1.27105 D16 -2.88889 -0.00231 -0.01249 -0.00315 -0.01622 -2.90511 D17 1.21900 0.00252 0.00969 0.03174 0.04167 1.26067 D18 -3.02266 0.00389 0.01589 0.02928 0.04683 -2.97583 D19 -0.85401 -0.00213 -0.01771 0.00270 -0.01480 -0.86881 D20 -3.01473 -0.01052 -0.06018 -0.10838 -0.17092 3.09753 D21 -0.72558 0.01028 0.05278 0.18382 0.23302 -0.49256 D22 1.18745 -0.01097 -0.06380 -0.14441 -0.20629 0.98117 D23 -2.80658 0.00983 0.04916 0.14779 0.19765 -2.60893 D24 -0.83575 -0.01098 -0.06362 -0.14344 -0.20479 -1.04054 D25 1.45340 0.00982 0.04933 0.14876 0.19915 1.65255 D26 0.85205 -0.01926 -0.11429 -0.35034 -0.46890 0.38315 D27 -2.39007 -0.01935 -0.13980 -0.25052 -0.39457 -2.78464 D28 3.13852 -0.00171 -0.00405 -0.07988 -0.07968 3.05884 D29 -0.10360 -0.00180 -0.02956 0.01994 -0.00536 -0.10895 Item Value Threshold Converged? Maximum Force 0.030521 0.000450 NO RMS Force 0.011211 0.000300 NO Maximum Displacement 0.624926 0.001800 NO RMS Displacement 0.201859 0.001200 NO Predicted change in Energy=-6.353551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345460 -2.110334 2.230598 2 1 0 -1.452576 -2.691624 2.381293 3 1 0 -3.201267 -2.389080 2.814468 4 6 0 -2.388738 -1.052630 1.438720 5 1 0 -3.353142 -0.562841 1.400827 6 6 0 -1.533973 -0.776825 0.196814 7 1 0 -0.624578 -0.246082 0.468184 8 1 0 -2.096423 -0.130429 -0.461452 9 6 0 -1.135435 -2.061295 -0.548974 10 1 0 -0.358211 -1.802537 -1.262098 11 1 0 -0.719689 -2.785563 0.137834 12 6 0 -2.267916 -2.759455 -1.278883 13 1 0 -1.903611 -3.630351 -1.816422 14 6 0 -3.568831 -2.761167 -0.994785 15 1 0 -4.038455 -1.994891 -0.403200 16 1 0 -4.205129 -3.526624 -1.372350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076033 0.000000 3 H 1.072851 1.826771 0.000000 4 C 1.322000 2.109774 2.083023 0.000000 5 H 2.024520 3.017479 2.314432 1.082314 0.000000 6 C 2.563793 2.906033 3.497334 1.532651 2.191988 7 H 3.089171 3.213447 4.091065 2.169037 2.900900 8 H 3.350996 3.880136 4.129629 2.132265 2.287882 9 C 3.031928 3.014027 3.960788 2.557166 3.311391 10 H 4.030239 3.906713 5.004537 3.461187 4.194952 11 H 2.734726 2.362003 3.671484 2.735157 3.670248 12 C 3.569850 3.750503 4.214717 3.211419 3.630933 13 H 4.345579 4.324981 4.966871 4.180424 4.675623 14 C 3.510459 3.985132 3.844992 3.199010 3.258545 15 H 3.133122 3.863368 3.348082 2.646146 2.403109 16 H 4.294821 4.729018 4.453223 4.161975 4.147336 6 7 8 9 10 6 C 0.000000 7 H 1.087350 0.000000 8 H 1.080506 1.744686 0.000000 9 C 1.537822 2.142565 2.158565 0.000000 10 H 2.136101 2.342515 2.541330 1.086084 0.000000 11 H 2.168309 2.562643 3.050291 1.081256 1.748375 12 C 2.578212 3.474169 2.758510 1.517468 2.136106 13 H 3.511747 4.278859 3.758002 2.158346 2.456917 14 C 3.081910 4.139391 3.061570 2.570989 3.361325 15 H 2.848882 3.933472 2.692786 2.907436 3.784032 16 H 4.142311 5.193252 4.100063 3.499737 4.217038 11 12 13 14 15 11 H 0.000000 12 C 2.098756 0.000000 13 H 2.436074 1.086337 0.000000 14 C 3.066110 1.331575 2.050250 0.000000 15 H 3.454286 2.118062 3.038007 1.075964 0.000000 16 H 3.870158 2.085684 2.346262 1.064591 1.820230 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 -1.783745 -0.821044 0.642240 2 1 0 -1.801208 -0.368783 1.618459 3 1 0 -2.101594 -1.844065 0.583856 4 6 0 -1.473256 -0.150993 -0.454259 5 1 0 -1.513831 -0.738243 -1.362496 6 6 0 -0.554555 1.069595 -0.577435 7 1 0 -1.121680 1.989361 -0.456064 8 1 0 -0.140565 1.079228 -1.575440 9 6 0 0.581903 1.066432 0.458590 10 1 0 1.034979 2.053496 0.456126 11 1 0 0.190460 0.889885 1.450920 12 6 0 1.659942 0.023612 0.228231 13 1 0 2.448050 0.110623 0.970823 14 6 0 1.560503 -1.162289 -0.369133 15 1 0 0.777181 -1.400788 -1.067148 16 1 0 2.283447 -1.922591 -0.188442 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0421718 2.7050660 2.1913775 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 223.6565169766 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) = -231.663991012 A.U. after 13 cycles Convg = 0.5494D-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 0.014979668 0.012679073 0.009084142 2 1 -0.003475480 -0.005374575 -0.006493446 3 1 0.002919101 0.003645879 0.006520425 4 6 -0.031412021 -0.022127217 -0.022936079 5 1 0.005707319 0.006822819 0.004182285 6 6 0.012072791 0.005103465 0.020638035 7 1 -0.000503569 0.001173850 -0.000199792 8 1 0.000032310 0.000326244 -0.001504832 9 6 -0.007521285 0.015068188 -0.014611778 10 1 0.000701371 -0.001903919 -0.000218103 11 1 0.002144004 -0.000227097 0.001357225 12 6 -0.009044665 -0.035980228 0.023644096 13 1 -0.002084192 0.008117129 -0.006177799 14 6 0.018456611 0.019074752 -0.006978427 15 1 0.002191993 -0.004887979 0.000754267 16 1 -0.005163956 -0.001510386 -0.007060219 ------------------------------------------------------------------- Cartesian Forces: Max 0.035980228 RMS 0.011839871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017978679 RMS 0.005222911 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.41D-02 DEPred=-6.35D-02 R= 8.51D-01 SS= 1.41D+00 RLast= 1.07D+00 DXNew= 8.4853D-01 3.2149D+00 Trust test= 8.51D-01 RLast= 1.07D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00242 0.00246 0.00270 Eigenvalues --- 0.00802 0.02000 0.02619 0.02838 0.03792 Eigenvalues --- 0.04080 0.05226 0.05326 0.09235 0.09618 Eigenvalues --- 0.12900 0.13666 0.14750 0.15190 0.15674 Eigenvalues --- 0.15946 0.16007 0.16055 0.19925 0.22081 Eigenvalues --- 0.23878 0.26194 0.27731 0.28618 0.29525 Eigenvalues --- 0.36756 0.37149 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37298 0.37664 0.38373 Eigenvalues --- 0.52712 0.59162 RFO step: Lambda=-1.82945743D-02 EMin= 2.36649532D-03 Quartic linear search produced a step of 0.48396. Iteration 1 RMS(Cart)= 0.16278862 RMS(Int)= 0.03284151 Iteration 2 RMS(Cart)= 0.04193709 RMS(Int)= 0.00719682 Iteration 3 RMS(Cart)= 0.00179435 RMS(Int)= 0.00701868 Iteration 4 RMS(Cart)= 0.00000337 RMS(Int)= 0.00701868 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00701868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00089 0.00229 -0.00547 -0.00317 2.03024 R2 2.02739 0.00027 0.00167 -0.00083 0.00084 2.02823 R3 2.49822 -0.00283 -0.01985 0.00988 -0.00998 2.48824 R4 2.04528 -0.00214 0.00402 -0.01307 -0.00905 2.03622 R5 2.89629 -0.00074 -0.03488 0.00868 -0.02621 2.87009 R6 2.05479 0.00010 0.00388 -0.00651 -0.00262 2.05217 R7 2.04186 0.00110 0.00240 -0.00004 0.00236 2.04422 R8 2.90606 0.00630 -0.02170 0.04103 0.01933 2.92539 R9 2.05240 0.00019 0.00457 -0.00658 -0.00200 2.05040 R10 2.04328 0.00184 0.00367 0.00236 0.00603 2.04931 R11 2.86760 0.00172 -0.04317 0.03629 -0.00687 2.86072 R12 2.05288 -0.00415 0.00485 -0.02094 -0.01608 2.03680 R13 2.51631 -0.01798 -0.02228 -0.01336 -0.03565 2.48066 R14 2.03328 -0.00402 0.00936 -0.01933 -0.00997 2.02330 R15 2.01179 0.00668 0.02463 -0.03012 -0.00550 2.00629 A1 2.03236 -0.00136 -0.01053 0.00670 -0.00424 2.02812 A2 2.14512 0.00054 0.01367 -0.00824 0.00502 2.15014 A3 2.10337 0.00087 -0.00354 0.00533 0.00137 2.10474 A4 1.99567 0.00321 0.04107 0.05710 0.07927 2.07494 A5 2.22823 -0.00148 0.01662 -0.04657 -0.04906 2.17917 A6 1.96832 0.00315 0.02320 0.04564 0.04925 2.01757 A7 1.93055 -0.00472 0.03469 -0.05780 -0.02241 1.90813 A8 1.88704 -0.00098 -0.00004 0.01692 0.01664 1.90368 A9 1.96838 0.01011 -0.05364 0.07499 0.02157 1.98995 A10 1.87066 0.00091 -0.01536 0.00582 -0.00997 1.86069 A11 1.88807 -0.00154 0.01719 -0.01477 0.00332 1.89139 A12 1.91679 -0.00424 0.01856 -0.02864 -0.01117 1.90562 A13 1.88062 -0.00011 0.01889 -0.00251 0.01747 1.89809 A14 1.92953 -0.00410 0.02074 -0.03952 -0.02017 1.90936 A15 2.00882 0.00876 -0.05835 0.07876 0.02061 2.02943 A16 1.87706 0.00022 -0.01572 -0.00250 -0.01862 1.85844 A17 1.90482 -0.00507 0.03859 -0.06261 -0.02320 1.88163 A18 1.85908 -0.00020 -0.00240 0.02311 0.02044 1.87952 A19 1.93540 0.00336 0.03646 0.04542 0.05484 1.99024 A20 2.24859 0.00080 -0.01543 0.00929 -0.03297 2.21563 A21 2.01770 -0.00002 0.07255 0.01116 0.05700 2.07470 A22 2.14457 0.00021 0.01416 -0.00830 0.00526 2.14984 A23 2.10504 0.00004 0.01228 -0.01115 0.00053 2.10557 A24 2.03330 -0.00029 -0.02448 0.01787 -0.00721 2.02609 D1 -3.12625 -0.00116 -0.01162 -0.01999 -0.02902 3.12792 D2 0.49729 -0.01434 -0.16225 -0.17620 -0.34105 0.15624 D3 -0.06075 -0.00030 -0.01913 0.04180 0.02528 -0.03548 D4 -2.72040 -0.01348 -0.16976 -0.11440 -0.28676 -3.00716 D5 -1.56880 0.00570 0.07821 0.07493 0.15266 -1.41615 D6 2.67106 0.00783 0.07774 0.09030 0.16759 2.83865 D7 0.54822 0.00736 0.09077 0.06644 0.15549 0.70371 D8 2.04854 -0.00735 -0.07711 -0.08236 -0.15818 1.89036 D9 0.00522 -0.00522 -0.07758 -0.06700 -0.14325 -0.13803 D10 -2.11762 -0.00569 -0.06455 -0.09086 -0.15535 -2.27297 D11 -2.91661 0.00253 -0.00312 0.06128 0.05796 -2.85865 D12 -0.86992 0.00045 -0.00062 0.03493 0.03452 -0.83540 D13 1.23711 0.00330 -0.03044 0.09126 0.06057 1.29768 D14 -0.77563 0.00212 0.01948 0.02688 0.04608 -0.72955 D15 1.27105 0.00004 0.02198 0.00053 0.02265 1.29370 D16 -2.90511 0.00289 -0.00785 0.05686 0.04870 -2.85641 D17 1.26067 0.00000 0.02017 0.00974 0.03000 1.29066 D18 -2.97583 -0.00207 0.02266 -0.01662 0.00656 -2.96927 D19 -0.86881 0.00078 -0.00716 0.03971 0.03261 -0.83620 D20 3.09753 -0.00409 -0.08272 -0.06148 -0.14417 2.95336 D21 -0.49256 0.00681 0.11277 0.11447 0.22503 -0.26753 D22 0.98117 -0.00614 -0.09984 -0.06508 -0.16333 0.81784 D23 -2.60893 0.00476 0.09566 0.11087 0.20587 -2.40306 D24 -1.04054 -0.00376 -0.09911 -0.04324 -0.14060 -1.18113 D25 1.65255 0.00714 0.09638 0.13272 0.22860 1.88115 D26 0.38315 -0.00910 -0.22693 -0.08154 -0.31096 0.07219 D27 -2.78464 -0.01108 -0.19096 -0.15633 -0.34974 -3.13438 D28 3.05884 0.00293 -0.03856 0.10834 0.07223 3.13107 D29 -0.10895 0.00096 -0.00259 0.03355 0.03345 -0.07551 Item Value Threshold Converged? Maximum Force 0.017979 0.000450 NO RMS Force 0.005223 0.000300 NO Maximum Displacement 0.745037 0.001800 NO RMS Displacement 0.191422 0.001200 NO Predicted change in Energy=-2.173394D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223367 -2.027434 2.358063 2 1 0 -1.330752 -2.625290 2.351314 3 1 0 -2.917225 -2.220747 3.153773 4 6 0 -2.468348 -1.087749 1.468835 5 1 0 -3.392853 -0.538074 1.533661 6 6 0 -1.645532 -0.842449 0.216035 7 1 0 -0.763675 -0.263098 0.472923 8 1 0 -2.221753 -0.239505 -0.472890 9 6 0 -1.187689 -2.136124 -0.500374 10 1 0 -0.389455 -1.887947 -1.192117 11 1 0 -0.763241 -2.819590 0.226775 12 6 0 -2.251729 -2.887604 -1.271593 13 1 0 -1.865432 -3.671959 -1.901889 14 6 0 -3.551816 -2.731499 -1.178769 15 1 0 -4.009688 -1.981877 -0.566567 16 1 0 -4.210879 -3.320781 -1.766607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074355 0.000000 3 H 1.073295 1.823318 0.000000 4 C 1.316720 2.106401 2.079469 0.000000 5 H 2.065316 3.045864 2.383773 1.077523 0.000000 6 C 2.515227 2.799468 3.485285 1.518784 2.209505 7 H 2.966031 3.070811 3.956908 2.139579 2.848395 8 H 3.348281 3.802891 4.190666 2.133219 2.342406 9 C 3.042221 2.896873 4.043667 2.572346 3.399090 10 H 3.998308 3.739734 5.038564 3.470270 4.274625 11 H 2.702197 2.207597 3.683147 2.729354 3.718619 12 C 3.730295 3.747327 4.524538 3.285779 3.833002 13 H 4.580368 4.412611 5.363954 4.289922 4.894615 14 C 3.843132 4.172036 4.408457 3.299336 3.491942 15 H 3.427313 4.013066 3.884773 2.705190 2.622214 16 H 4.757715 5.073077 5.205166 4.300108 4.393676 6 7 8 9 10 6 C 0.000000 7 H 1.085961 0.000000 8 H 1.081754 1.738135 0.000000 9 C 1.548049 2.152980 2.160372 0.000000 10 H 2.157240 2.356382 2.567482 1.085024 0.000000 11 H 2.165095 2.568315 3.045263 1.084448 1.738082 12 C 2.600610 3.485065 2.766090 1.513830 2.115111 13 H 3.541198 4.298132 3.735070 2.186863 2.421773 14 C 3.024550 4.073674 2.911592 2.530570 3.272963 15 H 2.738612 3.817243 2.498269 2.826986 3.675081 16 H 4.080932 5.123294 3.889034 3.485174 4.121448 11 12 13 14 15 11 H 0.000000 12 C 2.113133 0.000000 13 H 2.544125 1.077827 0.000000 14 C 3.124014 1.312711 2.061858 0.000000 15 H 3.445370 2.099481 3.039292 1.070687 0.000000 16 H 4.013848 2.066627 2.375447 1.061683 1.809209 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 -1.968353 -0.616002 0.696515 2 1 0 -1.857407 -0.009839 1.576569 3 1 0 -2.534484 -1.520461 0.812320 4 6 0 -1.470452 -0.282560 -0.475945 5 1 0 -1.612483 -0.949288 -1.310425 6 6 0 -0.521236 0.878176 -0.717575 7 1 0 -1.090621 1.800634 -0.782267 8 1 0 -0.037442 0.745551 -1.675982 9 6 0 0.558881 1.047426 0.378398 10 1 0 0.995206 2.036759 0.288296 11 1 0 0.090232 1.005689 1.355462 12 6 0 1.688947 0.040202 0.366888 13 1 0 2.509263 0.293395 1.018567 14 6 0 1.718114 -1.105642 -0.272958 15 1 0 0.936890 -1.430303 -0.929201 16 1 0 2.565445 -1.741741 -0.205285 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5367803 2.4194958 2.1244232 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 222.8788424702 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) = -231.683027629 A.U. after 13 cycles Convg = 0.3816D-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 0.000084821 0.006005755 0.005794449 2 1 -0.001934821 -0.001087897 -0.001839355 3 1 0.002041772 0.000830902 0.002443335 4 6 -0.008296970 -0.013605053 -0.008750480 5 1 0.002906594 0.002179281 0.002810003 6 6 0.003264911 0.002064799 0.001375471 7 1 0.000841938 0.000021101 0.000047967 8 1 -0.000124682 0.000308194 -0.001560819 9 6 0.000192726 0.001297486 -0.001557246 10 1 0.001036738 0.001145058 -0.000211192 11 1 0.002072352 0.000380217 -0.000057515 12 6 0.002634459 -0.003350585 0.007133075 13 1 -0.000108995 0.001568281 -0.000963832 14 6 0.001578637 0.008894407 -0.003340338 15 1 0.000542725 -0.000397890 0.002106754 16 1 -0.006732206 -0.006254057 -0.003430276 ------------------------------------------------------------------- Cartesian Forces: Max 0.013605053 RMS 0.003920532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009549740 RMS 0.002344805 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.90D-02 DEPred=-2.17D-02 R= 8.76D-01 SS= 1.41D+00 RLast= 9.08D-01 DXNew= 1.4270D+00 2.7230D+00 Trust test= 8.76D-01 RLast= 9.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00238 0.00244 0.00266 Eigenvalues --- 0.00568 0.01997 0.02695 0.02787 0.03648 Eigenvalues --- 0.03927 0.05191 0.05284 0.09453 0.09858 Eigenvalues --- 0.13047 0.13763 0.15250 0.15773 0.15911 Eigenvalues --- 0.16003 0.16036 0.16087 0.19767 0.22047 Eigenvalues --- 0.24173 0.26197 0.27700 0.28867 0.29559 Eigenvalues --- 0.36663 0.37138 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37316 0.37667 0.38200 Eigenvalues --- 0.52624 0.58823 RFO step: Lambda=-6.71906950D-03 EMin= 2.35759266D-03 Quartic linear search produced a step of 0.24876. Iteration 1 RMS(Cart)= 0.07184148 RMS(Int)= 0.02532228 Iteration 2 RMS(Cart)= 0.02578782 RMS(Int)= 0.00725712 Iteration 3 RMS(Cart)= 0.00117573 RMS(Int)= 0.00716263 Iteration 4 RMS(Cart)= 0.00001228 RMS(Int)= 0.00716262 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00716262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03024 -0.00099 -0.00079 -0.00266 -0.00345 2.02679 R2 2.02823 0.00034 0.00021 0.00164 0.00185 2.03009 R3 2.48824 0.00025 -0.00248 -0.00446 -0.00694 2.48130 R4 2.03622 -0.00121 -0.00225 -0.00333 -0.00558 2.03064 R5 2.87009 0.00411 -0.00652 0.00600 -0.00052 2.86957 R6 2.05217 0.00071 -0.00065 0.00287 0.00222 2.05439 R7 2.04422 0.00123 0.00059 0.00475 0.00533 2.04955 R8 2.92539 -0.00224 0.00481 -0.01311 -0.00830 2.91708 R9 2.05040 0.00116 -0.00050 0.00430 0.00380 2.05420 R10 2.04931 0.00053 0.00150 0.00334 0.00484 2.05415 R11 2.86072 0.00047 -0.00171 -0.00832 -0.01003 2.85070 R12 2.03680 -0.00062 -0.00400 -0.00214 -0.00614 2.03066 R13 2.48066 0.00450 -0.00887 0.00686 -0.00200 2.47866 R14 2.02330 0.00069 -0.00248 0.00433 0.00185 2.02515 R15 2.00629 0.00955 -0.00137 0.02335 0.02198 2.02827 A1 2.02812 -0.00076 -0.00106 -0.00723 -0.00840 2.01972 A2 2.15014 -0.00145 0.00125 -0.00754 -0.00640 2.14374 A3 2.10474 0.00221 0.00034 0.01468 0.01492 2.11966 A4 2.07494 -0.00328 0.01972 0.00302 0.00533 2.08027 A5 2.17917 0.00543 -0.01220 0.02494 -0.00443 2.17473 A6 2.01757 -0.00134 0.01225 0.00583 0.00090 2.01847 A7 1.90813 -0.00123 -0.00558 0.00518 -0.00038 1.90776 A8 1.90368 -0.00054 0.00414 0.00332 0.00750 1.91118 A9 1.98995 0.00431 0.00537 0.00878 0.01412 2.00408 A10 1.86069 0.00068 -0.00248 -0.00411 -0.00665 1.85405 A11 1.89139 -0.00128 0.00083 -0.00481 -0.00402 1.88737 A12 1.90562 -0.00216 -0.00278 -0.00926 -0.01218 1.89344 A13 1.89809 0.00036 0.00435 -0.00218 0.00217 1.90025 A14 1.90936 0.00072 -0.00502 0.00992 0.00504 1.91440 A15 2.02943 -0.00369 0.00513 -0.03264 -0.02748 2.00195 A16 1.85844 -0.00088 -0.00463 -0.00883 -0.01353 1.84491 A17 1.88163 0.00152 -0.00577 0.01403 0.00810 1.88973 A18 1.87952 0.00215 0.00509 0.02127 0.02641 1.90593 A19 1.99024 -0.00050 0.01364 -0.00241 0.00641 1.99665 A20 2.21563 0.00104 -0.00820 -0.00931 -0.02233 2.19330 A21 2.07470 -0.00042 0.01418 0.00871 0.01808 2.09278 A22 2.14984 -0.00189 0.00131 -0.00236 -0.02884 2.12100 A23 2.10557 0.00198 0.00013 0.02279 -0.00491 2.10066 A24 2.02609 0.00008 -0.00179 0.00444 -0.02717 1.99892 D1 3.12792 0.00059 -0.00722 0.04755 0.04050 -3.11476 D2 0.15624 -0.00517 -0.08484 -0.20048 -0.28548 -0.12925 D3 -0.03548 0.00033 0.00629 0.04232 0.04878 0.01330 D4 -3.00716 -0.00543 -0.07133 -0.20571 -0.27721 2.99882 D5 -1.41615 0.00272 0.03797 0.13419 0.17130 -1.24485 D6 2.83865 0.00290 0.04169 0.13436 0.17527 3.01392 D7 0.70371 0.00312 0.03868 0.13781 0.17556 0.87926 D8 1.89036 -0.00267 -0.03935 -0.10622 -0.14473 1.74564 D9 -0.13803 -0.00249 -0.03563 -0.10606 -0.14076 -0.27878 D10 -2.27297 -0.00227 -0.03864 -0.10261 -0.14047 -2.41344 D11 -2.85865 0.00014 0.01442 -0.03179 -0.01736 -2.87601 D12 -0.83540 -0.00031 0.00859 -0.03810 -0.02955 -0.86494 D13 1.29768 0.00045 0.01507 -0.02552 -0.01054 1.28714 D14 -0.72955 0.00052 0.01146 -0.02279 -0.01130 -0.74085 D15 1.29370 0.00007 0.00563 -0.02910 -0.02349 1.27022 D16 -2.85641 0.00083 0.01211 -0.01652 -0.00448 -2.86089 D17 1.29066 -0.00053 0.00746 -0.03526 -0.02769 1.26297 D18 -2.96927 -0.00098 0.00163 -0.04157 -0.03988 -3.00915 D19 -0.83620 -0.00022 0.00811 -0.02900 -0.02088 -0.85707 D20 2.95336 -0.00069 -0.03586 0.06704 0.03130 2.98467 D21 -0.26753 0.00113 0.05598 0.02203 0.07789 -0.18964 D22 0.81784 0.00020 -0.04063 0.08148 0.04104 0.85888 D23 -2.40306 0.00202 0.05121 0.03647 0.08763 -2.31543 D24 -1.18113 -0.00061 -0.03497 0.07415 0.03922 -1.14191 D25 1.88115 0.00121 0.05687 0.02914 0.08581 1.96697 D26 0.07219 -0.00252 -0.07735 -0.09234 -0.16531 -0.09311 D27 -3.13438 0.00080 -0.08700 0.38464 0.29279 -2.84159 D28 3.13107 -0.00062 0.01797 -0.13978 -0.11696 3.01411 D29 -0.07551 0.00270 0.00832 0.33720 0.34114 0.26563 Item Value Threshold Converged? Maximum Force 0.009550 0.000450 NO RMS Force 0.002345 0.000300 NO Maximum Displacement 0.283912 0.001800 NO RMS Displacement 0.085821 0.001200 NO Predicted change in Energy=-5.767519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232157 -2.005620 2.402779 2 1 0 -1.373308 -2.646643 2.360491 3 1 0 -2.818612 -2.070507 3.300514 4 6 0 -2.551341 -1.178409 1.434306 5 1 0 -3.411368 -0.544408 1.548726 6 6 0 -1.684922 -0.897901 0.219192 7 1 0 -0.819079 -0.314432 0.522088 8 1 0 -2.235159 -0.281448 -0.483325 9 6 0 -1.181866 -2.154927 -0.522220 10 1 0 -0.372700 -1.869372 -1.189570 11 1 0 -0.744438 -2.849735 0.190161 12 6 0 -2.232960 -2.871628 -1.332891 13 1 0 -1.850460 -3.651849 -1.965083 14 6 0 -3.522981 -2.638382 -1.289634 15 1 0 -3.944369 -1.948417 -0.586183 16 1 0 -4.217715 -3.358046 -1.678777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072530 0.000000 3 H 1.074275 1.817823 0.000000 4 C 1.313048 2.097926 2.085666 0.000000 5 H 2.062786 3.038428 2.397727 1.074568 0.000000 6 C 2.508897 2.782152 3.486374 1.518509 2.207541 7 H 2.897223 3.020944 3.847282 2.139936 2.797648 8 H 3.361901 3.797924 4.225942 2.140519 2.362593 9 C 3.111435 2.930608 4.159250 2.580125 3.442857 10 H 4.047359 3.769390 5.117010 3.479746 4.299685 11 H 2.796697 2.268713 3.818860 2.757920 3.777928 12 C 3.834736 3.798775 4.738483 3.259714 3.886941 13 H 4.683373 4.466398 5.582515 4.262040 4.943630 14 C 3.962389 4.236104 4.678469 3.239669 3.528947 15 H 3.445118 3.972502 4.048290 2.572124 2.610205 16 H 4.736095 4.991236 5.329970 4.149567 4.357009 6 7 8 9 10 6 C 0.000000 7 H 1.087136 0.000000 8 H 1.084576 1.737016 0.000000 9 C 1.543655 2.147001 2.149619 0.000000 10 H 2.156453 2.355178 2.547359 1.087035 0.000000 11 H 2.166796 2.558028 3.044984 1.087009 1.732904 12 C 2.570000 3.461106 2.725948 1.508525 2.117929 13 H 3.518905 4.288138 3.701784 2.183953 2.441807 14 C 2.946912 3.999271 2.804239 2.510672 3.244327 15 H 2.618648 3.696703 2.389721 2.770950 3.623140 16 H 4.008696 5.065385 3.850336 3.464319 4.152062 11 12 13 14 15 11 H 0.000000 12 C 2.129757 0.000000 13 H 2.551814 1.074579 0.000000 14 C 3.155118 1.311651 2.068979 0.000000 15 H 3.413890 2.082981 3.031089 1.071663 0.000000 16 H 3.976804 2.072557 2.402538 1.073315 1.804309 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 -2.075729 -0.477817 0.695038 2 1 0 -1.907992 0.166848 1.535629 3 1 0 -2.831278 -1.229888 0.827708 4 6 0 -1.418657 -0.358843 -0.435536 5 1 0 -1.651291 -1.021170 -1.249108 6 6 0 -0.469135 0.779332 -0.765440 7 1 0 -1.041239 1.689863 -0.925116 8 1 0 0.035251 0.570012 -1.702502 9 6 0 0.598709 1.065438 0.311928 10 1 0 1.040599 2.039709 0.119119 11 1 0 0.123557 1.145470 1.286307 12 6 0 1.710041 0.047891 0.383946 13 1 0 2.526237 0.326586 1.024939 14 6 0 1.725208 -1.112601 -0.227166 15 1 0 0.877188 -1.466678 -0.778487 16 1 0 2.406342 -1.881157 0.084895 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7637784 2.3643874 2.1003067 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 223.0672397250 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) = -231.679892378 A.U. after 13 cycles Convg = 0.5033D-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 -0.002649789 -0.003217543 0.004778250 2 1 0.001573714 0.000521555 -0.000009064 3 1 -0.001501623 -0.002195143 -0.001675477 4 6 0.008533298 0.009053264 0.003048217 5 1 -0.002025960 -0.000858121 -0.000397511 6 6 -0.001031917 -0.000861313 -0.006779910 7 1 -0.001449123 -0.000642479 0.002563102 8 1 0.000407110 -0.000528221 0.000133195 9 6 0.003981715 0.005228928 -0.004006696 10 1 0.000397603 0.001474863 0.000395845 11 1 -0.001722373 -0.000809218 -0.001056847 12 6 0.006213803 0.001382155 -0.000005217 13 1 -0.000759259 -0.002767874 0.000267328 14 6 -0.007864359 -0.018854095 0.022061877 15 1 -0.000386916 0.005560355 -0.005206975 16 1 -0.001715925 0.007512886 -0.014110118 ------------------------------------------------------------------- Cartesian Forces: Max 0.022061877 RMS 0.005800945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014901246 RMS 0.003556912 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 3.14D-03 DEPred=-5.77D-03 R=-5.44D-01 Trust test=-5.44D-01 RLast= 7.70D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00242 0.00270 0.00605 Eigenvalues --- 0.01376 0.02235 0.02684 0.03551 0.03910 Eigenvalues --- 0.04391 0.05220 0.05309 0.09587 0.09619 Eigenvalues --- 0.13081 0.13780 0.15186 0.15741 0.15895 Eigenvalues --- 0.15981 0.16016 0.16071 0.20413 0.21900 Eigenvalues --- 0.23648 0.26209 0.27532 0.28629 0.29740 Eigenvalues --- 0.36698 0.37016 0.37219 0.37228 0.37230 Eigenvalues --- 0.37230 0.37242 0.37308 0.37669 0.38208 Eigenvalues --- 0.52105 0.56959 RFO step: Lambda=-4.61135374D-03 EMin= 2.29855837D-03 Quartic linear search produced a step of -0.63788. Iteration 1 RMS(Cart)= 0.04594612 RMS(Int)= 0.03385730 Iteration 2 RMS(Cart)= 0.03583460 RMS(Int)= 0.00559980 Iteration 3 RMS(Cart)= 0.00320933 RMS(Int)= 0.00467232 Iteration 4 RMS(Cart)= 0.00001193 RMS(Int)= 0.00467230 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00467230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02679 0.00095 0.00220 -0.00428 -0.00208 2.02471 R2 2.03009 -0.00045 -0.00118 0.00115 -0.00003 2.03006 R3 2.48130 0.00474 0.00443 0.00354 0.00797 2.48927 R4 2.03064 0.00107 0.00356 -0.00676 -0.00320 2.02744 R5 2.86957 0.00174 0.00033 0.01564 0.01597 2.88553 R6 2.05439 -0.00078 -0.00142 0.00031 -0.00111 2.05328 R7 2.04955 -0.00059 -0.00340 0.00454 0.00114 2.05069 R8 2.91708 0.00123 0.00530 -0.01174 -0.00644 2.91064 R9 2.05420 0.00044 -0.00242 0.00366 0.00123 2.05543 R10 2.05415 -0.00087 -0.00309 0.00206 -0.00103 2.05312 R11 2.85070 0.00493 0.00640 0.00478 0.01117 2.86187 R12 2.03066 0.00158 0.00392 -0.00502 -0.00110 2.02956 R13 2.47866 0.00887 0.00128 0.05261 0.05389 2.53255 R14 2.02515 0.00031 -0.00118 0.00335 0.00218 2.02733 R15 2.02827 0.00119 -0.01402 0.01433 0.00031 2.02858 A1 2.01972 0.00037 0.00536 -0.00413 0.00120 2.02092 A2 2.14374 -0.00076 0.00408 -0.01713 -0.01307 2.13067 A3 2.11966 0.00041 -0.00951 0.02148 0.01194 2.13160 A4 2.08027 -0.00220 -0.00340 -0.02075 -0.01512 2.06515 A5 2.17473 0.00352 0.00283 0.00228 0.01400 2.18874 A6 2.01847 -0.00090 -0.00057 -0.01055 -0.00219 2.01628 A7 1.90776 -0.00284 0.00024 -0.01160 -0.01133 1.89642 A8 1.91118 0.00035 -0.00478 0.00900 0.00421 1.91538 A9 2.00408 0.00154 -0.00901 0.02215 0.01316 2.01724 A10 1.85405 0.00060 0.00424 0.00207 0.00634 1.86039 A11 1.88737 0.00098 0.00256 -0.00661 -0.00399 1.88338 A12 1.89344 -0.00067 0.00777 -0.01655 -0.00877 1.88467 A13 1.90025 -0.00276 -0.00138 -0.00605 -0.00740 1.89285 A14 1.91440 -0.00081 -0.00321 0.00460 0.00130 1.91570 A15 2.00195 0.00609 0.01753 -0.02915 -0.01166 1.99030 A16 1.84491 0.00123 0.00863 -0.00707 0.00158 1.84649 A17 1.88973 -0.00052 -0.00517 0.01622 0.01106 1.90079 A18 1.90593 -0.00357 -0.01685 0.02301 0.00612 1.91205 A19 1.99665 -0.00214 -0.00409 0.00337 -0.00063 1.99602 A20 2.19330 0.00686 0.01424 -0.00853 0.00580 2.19910 A21 2.09278 -0.00467 -0.01153 0.00669 -0.00474 2.08803 A22 2.12100 0.00237 0.01839 0.00639 0.00452 2.12552 A23 2.10066 0.00451 0.00313 0.04882 0.03169 2.13235 A24 1.99892 -0.00009 0.01733 0.02222 0.01912 2.01804 D1 -3.11476 -0.00058 -0.02584 0.03794 0.01217 -3.10260 D2 -0.12925 0.00269 0.18211 -0.19471 -0.01268 -0.14192 D3 0.01330 0.00106 -0.03111 0.05891 0.02787 0.04116 D4 2.99882 0.00433 0.17683 -0.17374 0.00302 3.00184 D5 -1.24485 -0.00194 -0.10927 0.11528 0.00643 -1.23842 D6 3.01392 -0.00125 -0.11180 0.11429 0.00288 3.01680 D7 0.87926 -0.00174 -0.11198 0.11329 0.00168 0.88095 D8 1.74564 0.00111 0.09232 -0.11084 -0.01890 1.72674 D9 -0.27878 0.00179 0.08979 -0.11184 -0.02244 -0.30123 D10 -2.41344 0.00130 0.08960 -0.11283 -0.02364 -2.43708 D11 -2.87601 0.00164 0.01107 -0.03617 -0.02510 -2.90110 D12 -0.86494 0.00113 0.01885 -0.04547 -0.02662 -0.89156 D13 1.28714 0.00023 0.00672 -0.03275 -0.02603 1.26111 D14 -0.74085 -0.00024 0.00721 -0.04112 -0.03389 -0.77474 D15 1.27022 -0.00075 0.01498 -0.05041 -0.03542 1.23480 D16 -2.86089 -0.00166 0.00286 -0.03769 -0.03483 -2.89572 D17 1.26297 0.00063 0.01767 -0.05066 -0.03300 1.22997 D18 -3.00915 0.00012 0.02544 -0.05995 -0.03453 -3.04368 D19 -0.85707 -0.00079 0.01332 -0.04724 -0.03394 -0.89101 D20 2.98467 -0.00076 -0.01997 0.03093 0.01085 2.99552 D21 -0.18964 0.00108 -0.04969 0.08588 0.03620 -0.15344 D22 0.85888 -0.00091 -0.02618 0.04629 0.02006 0.87894 D23 -2.31543 0.00093 -0.05590 0.10124 0.04541 -2.27002 D24 -1.14191 -0.00022 -0.02502 0.03393 0.00889 -1.13302 D25 1.96697 0.00163 -0.05474 0.08888 0.03424 2.00121 D26 -0.09311 0.00551 0.10545 0.01598 0.12042 0.02730 D27 -2.84159 -0.01490 -0.18677 -0.22210 -0.40769 3.03391 D28 3.01411 0.00751 0.07461 0.07364 0.14706 -3.12201 D29 0.26563 -0.01291 -0.21761 -0.16445 -0.38104 -0.11541 Item Value Threshold Converged? Maximum Force 0.014901 0.000450 NO RMS Force 0.003557 0.000300 NO Maximum Displacement 0.362237 0.001800 NO RMS Displacement 0.071546 0.001200 NO Predicted change in Energy=-4.682603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215639 -1.994677 2.440451 2 1 0 -1.350529 -2.625225 2.396255 3 1 0 -2.794509 -2.057980 3.343189 4 6 0 -2.549249 -1.194183 1.448936 5 1 0 -3.407313 -0.561966 1.571781 6 6 0 -1.697555 -0.914604 0.212790 7 1 0 -0.843331 -0.311663 0.508349 8 1 0 -2.265013 -0.321249 -0.496809 9 6 0 -1.166962 -2.158523 -0.524432 10 1 0 -0.391940 -1.842526 -1.219090 11 1 0 -0.677764 -2.823380 0.182007 12 6 0 -2.228466 -2.922593 -1.287927 13 1 0 -1.845517 -3.704875 -1.916299 14 6 0 -3.549751 -2.705991 -1.230166 15 1 0 -3.968193 -1.922901 -0.627995 16 1 0 -4.241704 -3.219390 -1.870465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071430 0.000000 3 H 1.074259 1.817561 0.000000 4 C 1.317266 2.093377 2.096305 0.000000 5 H 2.056048 3.027731 2.398223 1.072876 0.000000 6 C 2.529316 2.795384 3.508563 1.526959 2.212348 7 H 2.906680 3.028863 3.859150 2.138622 2.787031 8 H 3.380872 3.809778 4.247609 2.151447 2.375260 9 C 3.149143 2.963431 4.197322 2.595159 3.458652 10 H 4.091610 3.821287 5.160731 3.491804 4.303634 11 H 2.855237 2.322665 3.880659 2.786009 3.807348 12 C 3.842134 3.799000 4.745017 3.252802 3.891037 13 H 4.695002 4.473118 5.592411 4.257185 4.948109 14 C 3.969792 4.241938 4.680372 3.234835 3.531011 15 H 3.534397 4.060975 4.143197 2.618793 2.646837 16 H 4.918216 5.188143 5.534024 4.240788 4.427998 6 7 8 9 10 6 C 0.000000 7 H 1.086551 0.000000 8 H 1.085177 1.741153 0.000000 9 C 1.540246 2.140623 2.140573 0.000000 10 H 2.148476 2.351880 2.518804 1.087687 0.000000 11 H 2.164335 2.538234 3.039870 1.086465 1.734025 12 C 2.562428 3.458636 2.719226 1.514436 2.131692 13 H 3.512908 4.289193 3.693217 2.188363 2.463195 14 C 2.953272 4.009981 2.806307 2.544694 3.273754 15 H 2.622857 3.694879 2.341649 2.813030 3.625664 16 H 4.015555 5.065823 3.767420 3.520125 4.140136 11 12 13 14 15 11 H 0.000000 12 C 2.138978 0.000000 13 H 2.558040 1.073996 0.000000 14 C 3.202550 1.340167 2.091163 0.000000 15 H 3.506265 2.112237 3.056291 1.072815 0.000000 16 H 4.131723 2.116735 2.445303 1.073480 1.816431 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 -2.101553 -0.464084 0.695204 2 1 0 -1.938944 0.203570 1.517248 3 1 0 -2.857316 -1.212944 0.843744 4 6 0 -1.415911 -0.373379 -0.425892 5 1 0 -1.653199 -1.050117 -1.223879 6 6 0 -0.453980 0.756616 -0.785618 7 1 0 -1.031680 1.655861 -0.981099 8 1 0 0.066040 0.515930 -1.707171 9 6 0 0.602970 1.095452 0.282280 10 1 0 1.056018 2.050851 0.027285 11 1 0 0.119178 1.244726 1.243565 12 6 0 1.695347 0.055704 0.420678 13 1 0 2.508186 0.349237 1.058329 14 6 0 1.713116 -1.150641 -0.162814 15 1 0 0.928354 -1.472141 -0.819868 16 1 0 2.563424 -1.802972 -0.101176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6715466 2.3510692 2.0798212 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 222.0014472807 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) = -231.683049752 A.U. after 12 cycles Convg = 0.3454D-08 -V/T = 2.0022 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 -0.001308470 -0.001783221 -0.003019554 2 1 0.002319500 -0.000711991 0.000663486 3 1 -0.001545527 -0.000760147 -0.002096176 4 6 0.010116914 0.007832609 0.005806089 5 1 -0.003759221 -0.000225382 -0.001993631 6 6 -0.001769957 -0.000764426 -0.001907997 7 1 -0.001292071 0.000495764 0.001984963 8 1 0.000193035 0.000044136 0.001807460 9 6 -0.002630251 -0.001240496 0.003059380 10 1 -0.001774528 -0.000515942 -0.001273526 11 1 -0.000731716 -0.000765023 -0.000246737 12 6 -0.027716906 0.003016005 0.004235361 13 1 -0.001219520 -0.001160687 -0.002233738 14 6 0.029571041 0.004565839 -0.009378645 15 1 0.000060349 -0.002712817 0.001322266 16 1 0.001487329 -0.005314221 0.003270997 ------------------------------------------------------------------- Cartesian Forces: Max 0.029571041 RMS 0.006646464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031445943 RMS 0.004472824 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -2.21D-05 DEPred=-4.68D-03 R= 4.72D-03 Trust test= 4.72D-03 RLast= 6.75D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00241 0.00259 0.00529 Eigenvalues --- 0.02031 0.02287 0.02833 0.03075 0.03767 Eigenvalues --- 0.03979 0.05252 0.05308 0.09501 0.09774 Eigenvalues --- 0.13079 0.13815 0.15251 0.15778 0.15947 Eigenvalues --- 0.15987 0.16061 0.16073 0.20479 0.22169 Eigenvalues --- 0.23622 0.26702 0.27980 0.29249 0.29838 Eigenvalues --- 0.36852 0.37148 0.37226 0.37229 0.37230 Eigenvalues --- 0.37232 0.37268 0.37310 0.37668 0.44634 Eigenvalues --- 0.52850 0.56536 RFO step: Lambda=-3.12529504D-03 EMin= 2.30184027D-03 Quartic linear search produced a step of -0.50188. Iteration 1 RMS(Cart)= 0.06060973 RMS(Int)= 0.00991300 Iteration 2 RMS(Cart)= 0.00741799 RMS(Int)= 0.00424463 Iteration 3 RMS(Cart)= 0.00014834 RMS(Int)= 0.00424168 Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00424168 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00424168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02471 0.00226 0.00277 0.00047 0.00324 2.02795 R2 2.03006 -0.00088 -0.00091 -0.00058 -0.00150 2.02856 R3 2.48927 -0.00151 -0.00052 0.00265 0.00214 2.49141 R4 2.02744 0.00265 0.00441 -0.00046 0.00395 2.03139 R5 2.88553 -0.00456 -0.00775 0.00832 0.00056 2.88610 R6 2.05328 -0.00020 -0.00056 0.00056 0.00000 2.05328 R7 2.05069 -0.00126 -0.00325 0.00179 -0.00145 2.04923 R8 2.91064 0.00291 0.00740 -0.00026 0.00714 2.91778 R9 2.05543 -0.00060 -0.00253 0.00251 -0.00001 2.05542 R10 2.05312 -0.00002 -0.00191 0.00135 -0.00057 2.05256 R11 2.86187 0.00068 -0.00057 0.01156 0.01099 2.87286 R12 2.02956 0.00172 0.00363 0.00043 0.00406 2.03362 R13 2.53255 -0.03145 -0.02604 -0.02262 -0.04866 2.48389 R14 2.02733 -0.00126 -0.00202 0.00033 -0.00169 2.02563 R15 2.02858 -0.00037 -0.01119 0.01641 0.00522 2.03380 A1 2.02092 0.00058 0.00361 -0.00164 0.00192 2.02284 A2 2.13067 0.00133 0.00977 -0.00847 0.00126 2.13192 A3 2.13160 -0.00191 -0.01348 0.01005 -0.00348 2.12812 A4 2.06515 0.00147 0.00491 -0.01308 -0.00315 2.06200 A5 2.18874 -0.00085 -0.00480 0.01855 0.01877 2.20750 A6 2.01628 -0.00009 0.00065 -0.00859 -0.00291 2.01337 A7 1.89642 -0.00121 0.00588 -0.02442 -0.01859 1.87783 A8 1.91538 0.00028 -0.00588 0.00509 -0.00089 1.91450 A9 2.01724 -0.00245 -0.01369 0.01855 0.00483 2.02206 A10 1.86039 -0.00043 0.00015 0.00591 0.00608 1.86647 A11 1.88338 0.00210 0.00402 -0.00231 0.00170 1.88509 A12 1.88467 0.00187 0.01052 -0.00349 0.00711 1.89178 A13 1.89285 -0.00158 0.00263 -0.01045 -0.00778 1.88507 A14 1.91570 -0.00243 -0.00318 -0.00308 -0.00636 1.90933 A15 1.99030 0.00929 0.01964 0.01636 0.03601 2.02630 A16 1.84649 0.00172 0.00600 -0.00018 0.00583 1.85232 A17 1.90079 -0.00427 -0.00962 -0.00460 -0.01406 1.88673 A18 1.91205 -0.00326 -0.01632 0.00063 -0.01574 1.89630 A19 1.99602 -0.00008 -0.00290 -0.00843 -0.01307 1.98295 A20 2.19910 0.00427 0.00829 0.02751 0.03411 2.23322 A21 2.08803 -0.00420 -0.00669 -0.01810 -0.02644 2.06159 A22 2.12552 0.00220 0.01220 0.00600 -0.00096 2.12457 A23 2.13235 -0.00310 -0.01344 0.01858 -0.01403 2.11832 A24 2.01804 0.00168 0.00404 0.01331 -0.00235 2.01569 D1 -3.10260 -0.00094 -0.02643 -0.02610 -0.05224 3.12835 D2 -0.14192 0.00271 0.14964 -0.04875 0.10061 -0.04132 D3 0.04116 0.00011 -0.03847 0.01155 -0.02662 0.01454 D4 3.00184 0.00376 0.13761 -0.01110 0.12622 3.12806 D5 -1.23842 -0.00245 -0.08920 -0.01301 -0.10236 -1.34078 D6 3.01680 -0.00141 -0.08941 -0.00908 -0.09874 2.91806 D7 0.88095 -0.00233 -0.08895 -0.02200 -0.11104 0.76990 D8 1.72674 0.00126 0.08212 -0.03561 0.04668 1.77342 D9 -0.30123 0.00229 0.08191 -0.03168 0.05031 -0.25092 D10 -2.43708 0.00138 0.08237 -0.04460 0.03800 -2.39908 D11 -2.90110 0.00056 0.02131 -0.01570 0.00560 -2.89550 D12 -0.89156 0.00042 0.02819 -0.02336 0.00488 -0.88668 D13 1.26111 0.00100 0.01835 -0.01308 0.00537 1.26648 D14 -0.77474 -0.00107 0.02268 -0.03663 -0.01398 -0.78872 D15 1.23480 -0.00120 0.02956 -0.04429 -0.01470 1.22010 D16 -2.89572 -0.00063 0.01973 -0.03401 -0.01421 -2.90992 D17 1.22997 0.00044 0.03046 -0.03268 -0.00233 1.22763 D18 -3.04368 0.00031 0.03734 -0.04034 -0.00305 -3.04673 D19 -0.89101 0.00088 0.02751 -0.03005 -0.00256 -0.89357 D20 2.99552 0.00043 -0.02116 -0.01644 -0.03783 2.95769 D21 -0.15344 0.00031 -0.05726 0.14162 0.08458 -0.06886 D22 0.87894 -0.00067 -0.03067 -0.01064 -0.04157 0.83737 D23 -2.27002 -0.00078 -0.06677 0.14742 0.08084 -2.18918 D24 -1.13302 0.00143 -0.02415 -0.00821 -0.03254 -1.16556 D25 2.00121 0.00132 -0.06025 0.14985 0.08987 2.09108 D26 0.02730 -0.00221 0.02253 -0.27249 -0.24762 -0.22032 D27 3.03391 0.00508 0.05767 0.07846 0.13459 -3.11469 D28 -3.12201 -0.00231 -0.01511 -0.10678 -0.12036 3.04081 D29 -0.11541 0.00497 0.02003 0.24417 0.26185 0.14644 Item Value Threshold Converged? Maximum Force 0.031446 0.000450 NO RMS Force 0.004473 0.000300 NO Maximum Displacement 0.221916 0.001800 NO RMS Displacement 0.063113 0.001200 NO Predicted change in Energy=-3.694138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224128 -1.998805 2.437146 2 1 0 -1.389517 -2.670731 2.377318 3 1 0 -2.846882 -2.100785 3.305541 4 6 0 -2.488177 -1.121850 1.488782 5 1 0 -3.348271 -0.488366 1.609153 6 6 0 -1.668220 -0.878083 0.223570 7 1 0 -0.792226 -0.300681 0.506119 8 1 0 -2.238047 -0.269054 -0.469483 9 6 0 -1.186889 -2.142255 -0.520878 10 1 0 -0.423614 -1.841702 -1.235111 11 1 0 -0.696569 -2.809882 0.181701 12 6 0 -2.253780 -2.923824 -1.270582 13 1 0 -1.855240 -3.686321 -1.916999 14 6 0 -3.547868 -2.696221 -1.305540 15 1 0 -4.019279 -2.016342 -0.623962 16 1 0 -4.214727 -3.336823 -1.856200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073144 0.000000 3 H 1.073467 1.819436 0.000000 4 C 1.318396 2.096564 2.094659 0.000000 5 H 2.056866 3.031421 2.393537 1.074967 0.000000 6 C 2.542631 2.816007 3.518919 1.527257 2.212305 7 H 2.943270 3.078194 3.911361 2.125133 2.790210 8 H 3.382414 3.819991 4.239897 2.150495 2.366733 9 C 3.137890 2.952945 4.171185 2.602558 3.456003 10 H 4.092922 3.830131 5.153336 3.492879 4.298253 11 H 2.842238 2.306572 3.858114 2.787073 3.802444 12 C 3.821490 3.757417 4.687224 3.303959 3.927116 13 H 4.684268 4.437283 5.547270 4.310042 4.988968 14 C 4.030679 4.268790 4.701914 3.377843 3.661953 15 H 3.548698 4.043706 4.101541 2.758274 2.787789 16 H 4.917886 5.133047 5.481092 4.367607 4.568712 6 7 8 9 10 6 C 0.000000 7 H 1.086551 0.000000 8 H 1.084408 1.744476 0.000000 9 C 1.544024 2.145198 2.148593 0.000000 10 H 2.146009 2.354252 2.520233 1.087680 0.000000 11 H 2.162800 2.531894 3.042367 1.086166 1.737594 12 C 2.600081 3.489081 2.773050 1.520251 2.126441 13 H 3.535988 4.296982 3.730892 2.186319 2.432518 14 C 3.029336 4.076062 2.881972 2.548882 3.239773 15 H 2.746165 3.825499 2.499933 2.837061 3.651412 16 H 4.105550 5.149002 3.904030 3.518222 4.122338 11 12 13 14 15 11 H 0.000000 12 C 2.132373 0.000000 13 H 2.552490 1.076146 0.000000 14 C 3.217874 1.314416 2.054062 0.000000 15 H 3.509872 2.087733 3.023878 1.071920 0.000000 16 H 4.099774 2.087781 2.386006 1.076243 1.816667 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 -2.076295 -0.566225 0.687966 2 1 0 -1.886747 0.012093 1.571854 3 1 0 -2.765376 -1.381671 0.799985 4 6 0 -1.477475 -0.311807 -0.458705 5 1 0 -1.706162 -0.940012 -1.300496 6 6 0 -0.496414 0.824818 -0.738199 7 1 0 -1.074235 1.738966 -0.843309 8 1 0 0.000075 0.653972 -1.687014 9 6 0 0.582555 1.063470 0.340172 10 1 0 1.040430 2.031430 0.149244 11 1 0 0.108154 1.140920 1.314185 12 6 0 1.689700 0.024702 0.419878 13 1 0 2.509591 0.316238 1.053026 14 6 0 1.804185 -1.089200 -0.268457 15 1 0 0.990372 -1.481568 -0.845318 16 1 0 2.626367 -1.764918 -0.108085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6557826 2.2954641 2.0434478 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 221.2229846220 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) = -231.683655841 A.U. after 13 cycles Convg = 0.3242D-08 -V/T = 2.0020 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 0.001056422 -0.000372098 -0.005285018 2 1 0.000952777 -0.000263723 0.000705101 3 1 0.000060029 0.001320676 -0.000277000 4 6 -0.001616094 -0.002544096 -0.000610558 5 1 -0.000333682 0.001636106 -0.000299730 6 6 -0.001150903 -0.000745405 0.002384219 7 1 0.000202868 0.000661261 -0.001021715 8 1 -0.000218993 0.000084210 0.001568819 9 6 -0.002975206 -0.003127777 0.004263130 10 1 -0.001197279 -0.000814714 -0.000561248 11 1 0.000518083 -0.000223791 -0.000484485 12 6 0.006738535 0.008172508 -0.011082869 13 1 0.001069607 -0.002353351 0.001490260 14 6 -0.005035416 -0.011774674 0.017596139 15 1 -0.000338526 0.006241817 -0.004699468 16 1 0.002267778 0.004103052 -0.003685576 ------------------------------------------------------------------- Cartesian Forces: Max 0.017596139 RMS 0.004355247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007649258 RMS 0.002333792 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -6.06D-04 DEPred=-3.69D-03 R= 1.64D-01 Trust test= 1.64D-01 RLast= 5.15D-01 DXMaxT set to 3.57D-01 ITU= 0 -1 -1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00241 0.00242 0.00268 0.01220 Eigenvalues --- 0.02027 0.02309 0.02953 0.03740 0.03859 Eigenvalues --- 0.04362 0.05221 0.05298 0.09626 0.09805 Eigenvalues --- 0.13258 0.14060 0.15209 0.15769 0.15930 Eigenvalues --- 0.15992 0.16040 0.16082 0.21027 0.21868 Eigenvalues --- 0.23053 0.26113 0.28518 0.28769 0.31626 Eigenvalues --- 0.36849 0.37053 0.37160 0.37226 0.37229 Eigenvalues --- 0.37230 0.37251 0.37284 0.37764 0.39620 Eigenvalues --- 0.52358 0.56041 RFO step: Lambda=-3.97621203D-03 EMin= 2.18835501D-03 Quartic linear search produced a step of -0.44982. Iteration 1 RMS(Cart)= 0.07716842 RMS(Int)= 0.02584312 Iteration 2 RMS(Cart)= 0.02760487 RMS(Int)= 0.00358048 Iteration 3 RMS(Cart)= 0.00187780 RMS(Int)= 0.00301804 Iteration 4 RMS(Cart)= 0.00001172 RMS(Int)= 0.00301802 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00301802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02795 0.00087 -0.00146 0.00774 0.00628 2.03423 R2 2.02856 -0.00038 0.00067 -0.00280 -0.00213 2.02643 R3 2.49141 -0.00353 -0.00096 -0.00974 -0.01070 2.48071 R4 2.03139 0.00120 -0.00178 0.01000 0.00822 2.03961 R5 2.88610 -0.00481 -0.00025 -0.02958 -0.02984 2.85626 R6 2.05328 0.00025 0.00000 0.00069 0.00069 2.05397 R7 2.04923 -0.00084 0.00065 -0.00463 -0.00398 2.04526 R8 2.91778 -0.00122 -0.00321 0.00164 -0.00157 2.91621 R9 2.05542 -0.00070 0.00001 -0.00101 -0.00100 2.05442 R10 2.05256 0.00006 0.00025 -0.00088 -0.00063 2.05193 R11 2.87286 -0.00537 -0.00494 -0.01519 -0.02013 2.85273 R12 2.03362 0.00117 -0.00183 0.01016 0.00834 2.04196 R13 2.48389 0.00257 0.02189 -0.07394 -0.05205 2.43184 R14 2.02563 0.00112 0.00076 0.00113 0.00189 2.02752 R15 2.03380 -0.00196 -0.00235 0.00454 0.00219 2.03599 A1 2.02284 0.00037 -0.00086 0.00231 0.00148 2.02432 A2 2.13192 0.00135 -0.00056 0.01614 0.01561 2.14753 A3 2.12812 -0.00169 0.00157 -0.01855 -0.01696 2.11116 A4 2.06200 0.00287 0.00142 0.00863 0.01053 2.07253 A5 2.20750 -0.00386 -0.00844 0.00275 -0.00520 2.20231 A6 2.01337 0.00098 0.00131 -0.00804 -0.00622 2.00715 A7 1.87783 0.00248 0.00836 -0.00411 0.00445 1.88229 A8 1.91450 -0.00011 0.00040 -0.00644 -0.00584 1.90865 A9 2.02206 -0.00452 -0.00217 -0.03312 -0.03519 1.98687 A10 1.86647 -0.00092 -0.00274 -0.00026 -0.00330 1.86318 A11 1.88509 0.00065 -0.00077 0.01972 0.01882 1.90390 A12 1.89178 0.00261 -0.00320 0.02638 0.02291 1.91468 A13 1.88507 0.00197 0.00350 0.00708 0.01054 1.89561 A14 1.90933 0.00134 0.00286 0.00146 0.00430 1.91364 A15 2.02630 -0.00391 -0.01620 0.02186 0.00565 2.03196 A16 1.85232 -0.00057 -0.00262 0.00380 0.00113 1.85345 A17 1.88673 0.00020 0.00632 -0.01485 -0.00857 1.87817 A18 1.89630 0.00119 0.00708 -0.02058 -0.01348 1.88282 A19 1.98295 0.00178 0.00588 -0.00343 0.00165 1.98461 A20 2.23322 -0.00510 -0.01534 0.01423 -0.00191 2.23131 A21 2.06159 0.00350 0.01189 -0.00543 0.00567 2.06726 A22 2.12457 0.00259 0.00043 0.03897 0.02517 2.14974 A23 2.11832 -0.00063 0.00631 -0.00046 -0.00838 2.10994 A24 2.01569 0.00034 0.00106 0.01029 -0.00305 2.01264 D1 3.12835 0.00075 0.02350 -0.04587 -0.02259 3.10575 D2 -0.04132 0.00044 -0.04525 0.10589 0.06087 0.01955 D3 0.01454 -0.00053 0.01198 -0.04132 -0.02957 -0.01503 D4 3.12806 -0.00084 -0.05678 0.11044 0.05389 -3.10123 D5 -1.34078 0.00002 0.04604 -0.10841 -0.06228 -1.40306 D6 2.91806 -0.00020 0.04441 -0.10244 -0.05774 2.86033 D7 0.76990 -0.00025 0.04995 -0.10788 -0.05786 0.71204 D8 1.77342 -0.00025 -0.02100 0.03991 0.01870 1.79211 D9 -0.25092 -0.00047 -0.02263 0.04587 0.02324 -0.22768 D10 -2.39908 -0.00052 -0.01709 0.04044 0.02311 -2.37597 D11 -2.89550 -0.00151 -0.00252 0.00201 -0.00054 -2.89604 D12 -0.88668 -0.00041 -0.00219 0.01110 0.00890 -0.87779 D13 1.26648 -0.00063 -0.00242 0.00101 -0.00145 1.26503 D14 -0.78872 -0.00082 0.00629 -0.01044 -0.00431 -0.79303 D15 1.22010 0.00028 0.00661 -0.00135 0.00512 1.22522 D16 -2.90992 0.00006 0.00639 -0.01144 -0.00522 -2.91515 D17 1.22763 -0.00020 0.00105 0.01328 0.01452 1.24215 D18 -3.04673 0.00090 0.00137 0.02237 0.02395 -3.02278 D19 -0.89357 0.00068 0.00115 0.01228 0.01360 -0.87997 D20 2.95769 0.00142 0.01702 0.09862 0.11567 3.07337 D21 -0.06886 -0.00079 -0.03805 0.04245 0.00434 -0.06452 D22 0.83737 0.00136 0.01870 0.08594 0.10469 0.94206 D23 -2.18918 -0.00085 -0.03636 0.02976 -0.00664 -2.19582 D24 -1.16556 0.00132 0.01464 0.09984 0.11453 -1.05103 D25 2.09108 -0.00090 -0.04043 0.04367 0.00320 2.09428 D26 -0.22032 0.00765 0.11138 0.28377 0.39414 0.17383 D27 -3.11469 -0.00375 -0.06054 0.04121 -0.01846 -3.13314 D28 3.04081 0.00548 0.05414 0.22521 0.27847 -2.96390 D29 0.14644 -0.00592 -0.11779 -0.01735 -0.13413 0.01232 Item Value Threshold Converged? Maximum Force 0.007649 0.000450 NO RMS Force 0.002334 0.000300 NO Maximum Displacement 0.440794 0.001800 NO RMS Displacement 0.096816 0.001200 NO Predicted change in Energy=-3.906320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195782 -2.043870 2.385814 2 1 0 -1.348462 -2.703832 2.313149 3 1 0 -2.833465 -2.189804 3.235508 4 6 0 -2.465528 -1.123879 1.489084 5 1 0 -3.352654 -0.521870 1.613657 6 6 0 -1.679838 -0.850242 0.227201 7 1 0 -0.813862 -0.251450 0.497230 8 1 0 -2.278118 -0.248355 -0.444494 9 6 0 -1.204539 -2.125410 -0.500458 10 1 0 -0.453455 -1.846091 -1.235137 11 1 0 -0.707682 -2.784534 0.205035 12 6 0 -2.266183 -2.926583 -1.214548 13 1 0 -1.876762 -3.771691 -1.763867 14 6 0 -3.534862 -2.712233 -1.237951 15 1 0 -3.985967 -1.816296 -0.857220 16 1 0 -4.196274 -3.365586 -1.782427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076467 0.000000 3 H 1.072341 1.822143 0.000000 4 C 1.312735 2.103134 2.078839 0.000000 5 H 2.061811 3.044180 2.383686 1.079317 0.000000 6 C 2.520031 2.810122 3.489297 1.511468 2.197363 7 H 2.947749 3.097990 3.915888 2.114925 2.786576 8 H 3.352804 3.807653 4.197624 2.130818 2.337824 9 C 3.052831 2.876051 4.076149 2.559577 3.413975 10 H 4.023195 3.758602 5.076342 3.462860 4.274873 11 H 2.742047 2.204825 3.749189 2.737988 3.754962 12 C 3.707661 3.651914 4.546169 3.255627 3.868050 13 H 4.506327 4.247526 5.330234 4.235473 4.913986 14 C 3.920653 4.170219 4.558149 3.332126 3.600355 15 H 3.711310 4.218458 4.268277 2.880332 2.860394 16 H 4.808652 5.032067 5.330984 4.327068 4.509080 6 7 8 9 10 6 C 0.000000 7 H 1.086914 0.000000 8 H 1.082303 1.740948 0.000000 9 C 1.543194 2.158642 2.163109 0.000000 10 H 2.152709 2.381988 2.550935 1.087151 0.000000 11 H 2.164963 2.552091 3.052927 1.085833 1.737643 12 C 2.594924 3.492243 2.786761 1.509600 2.110419 13 H 3.540902 4.316759 3.783613 2.181359 2.452202 14 C 3.009119 4.058343 2.877443 2.513695 3.200825 15 H 2.725336 3.787549 2.354895 2.821200 3.552794 16 H 4.086320 5.131802 3.896989 3.483097 4.076406 11 12 13 14 15 11 H 0.000000 12 C 2.112893 0.000000 13 H 2.493552 1.080558 0.000000 14 C 3.174962 1.286873 2.036746 0.000000 15 H 3.579528 2.077999 3.015679 1.072918 0.000000 16 H 4.056834 2.059238 2.354867 1.077400 1.816738 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 -1.994140 -0.618126 0.690164 2 1 0 -1.808677 -0.064572 1.594577 3 1 0 -2.631002 -1.475493 0.786315 4 6 0 -1.465537 -0.295930 -0.467437 5 1 0 -1.671915 -0.919486 -1.323891 6 6 0 -0.517262 0.852134 -0.726777 7 1 0 -1.108479 1.760490 -0.808840 8 1 0 -0.032529 0.707907 -1.683654 9 6 0 0.548536 1.041404 0.373087 10 1 0 1.014658 2.014599 0.240723 11 1 0 0.068153 1.065588 1.346576 12 6 0 1.650213 0.010648 0.425433 13 1 0 2.407564 0.221413 1.166785 14 6 0 1.776135 -1.047693 -0.295748 15 1 0 1.164245 -1.249723 -1.153611 16 1 0 2.610316 -1.715351 -0.157314 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6342847 2.3738314 2.1288500 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 223.1742850608 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) = -231.682405638 A.U. after 13 cycles Convg = 0.2946D-08 -V/T = 2.0013 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 0.002135300 -0.002939209 0.003288371 2 1 -0.001639797 0.001707023 0.000184832 3 1 0.000711424 0.000289101 0.001621708 4 6 -0.011611174 -0.000962851 -0.003317402 5 1 0.003008935 0.000180436 0.002349493 6 6 0.002887742 -0.001025187 0.001150069 7 1 0.001263883 -0.000473050 -0.002597281 8 1 0.000300598 0.000066869 -0.001296319 9 6 0.004705542 0.003148941 -0.003694960 10 1 0.001088763 0.000421088 0.000402642 11 1 0.000556720 0.001085835 -0.000407572 12 6 0.038671361 -0.010863383 0.001159030 13 1 0.000122237 -0.001101161 0.005467891 14 6 -0.041446433 0.013129712 -0.015063816 15 1 -0.001296372 -0.004118278 0.008749876 16 1 0.000541269 0.001454112 0.002003437 ------------------------------------------------------------------- Cartesian Forces: Max 0.041446433 RMS 0.009274590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043426514 RMS 0.005757029 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 DE= 1.25D-03 DEPred=-3.91D-03 R=-3.20D-01 Trust test=-3.20D-01 RLast= 5.64D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 -1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00243 0.00291 0.01964 Eigenvalues --- 0.02295 0.02349 0.02934 0.03848 0.03949 Eigenvalues --- 0.04808 0.05184 0.05344 0.09458 0.09877 Eigenvalues --- 0.13118 0.14087 0.15408 0.15782 0.15937 Eigenvalues --- 0.15992 0.16048 0.16118 0.20575 0.21968 Eigenvalues --- 0.22991 0.26283 0.28519 0.29146 0.31885 Eigenvalues --- 0.36863 0.37136 0.37217 0.37228 0.37230 Eigenvalues --- 0.37235 0.37248 0.37291 0.37801 0.46993 Eigenvalues --- 0.52894 0.56930 RFO step: Lambda=-3.21665712D-03 EMin= 2.26060625D-03 Quartic linear search produced a step of -0.57763. Iteration 1 RMS(Cart)= 0.05631266 RMS(Int)= 0.01771790 Iteration 2 RMS(Cart)= 0.02136065 RMS(Int)= 0.00254348 Iteration 3 RMS(Cart)= 0.00064506 RMS(Int)= 0.00244641 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00244641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03423 -0.00235 -0.00363 0.00029 -0.00333 2.03089 R2 2.02643 0.00082 0.00123 -0.00011 0.00112 2.02755 R3 2.48071 0.00439 0.00618 -0.00299 0.00319 2.48390 R4 2.03961 -0.00210 -0.00475 0.00164 -0.00311 2.03651 R5 2.85626 0.00760 0.01723 -0.00578 0.01146 2.86772 R6 2.05397 0.00010 -0.00040 0.00039 -0.00001 2.05396 R7 2.04526 0.00068 0.00230 -0.00203 0.00027 2.04553 R8 2.91621 -0.00105 0.00091 0.00167 0.00258 2.91879 R9 2.05442 0.00059 0.00058 -0.00182 -0.00125 2.05317 R10 2.05193 -0.00067 0.00036 -0.00068 -0.00032 2.05161 R11 2.85273 0.00210 0.01163 -0.01104 0.00059 2.85332 R12 2.04196 -0.00187 -0.00482 0.00000 -0.00482 2.03714 R13 2.43184 0.04343 0.03007 0.03104 0.06110 2.49294 R14 2.02752 0.00021 -0.00109 -0.00046 -0.00155 2.02597 R15 2.03599 -0.00223 -0.00126 -0.00820 -0.00946 2.02653 A1 2.02432 -0.00038 -0.00086 0.00138 0.00023 2.02455 A2 2.14753 -0.00069 -0.00902 0.00924 -0.00007 2.14746 A3 2.11116 0.00110 0.00979 -0.00977 -0.00027 2.11089 A4 2.07253 -0.00152 -0.00608 0.01288 0.00542 2.07795 A5 2.20231 0.00042 0.00300 -0.01855 -0.01692 2.18539 A6 2.00715 0.00121 0.00360 0.00879 0.01101 2.01817 A7 1.88229 0.00094 -0.00257 0.01866 0.01601 1.89830 A8 1.90865 -0.00123 0.00338 -0.00706 -0.00372 1.90493 A9 1.98687 0.00468 0.02033 -0.00558 0.01470 2.00157 A10 1.86318 0.00054 0.00190 -0.00883 -0.00685 1.85633 A11 1.90390 -0.00311 -0.01087 -0.00184 -0.01281 1.89109 A12 1.91468 -0.00201 -0.01323 0.00455 -0.00856 1.90612 A13 1.89561 0.00093 -0.00609 0.00864 0.00248 1.89809 A14 1.91364 0.00099 -0.00248 0.00478 0.00233 1.91596 A15 2.03196 -0.00499 -0.00326 -0.00826 -0.01154 2.02041 A16 1.85345 -0.00097 -0.00065 -0.00140 -0.00198 1.85147 A17 1.87817 0.00233 0.00495 -0.01076 -0.00581 1.87236 A18 1.88282 0.00202 0.00779 0.00716 0.01499 1.89781 A19 1.98461 -0.00049 -0.00096 0.00993 0.00603 1.99064 A20 2.23131 -0.00203 0.00110 -0.02327 -0.02511 2.20620 A21 2.06726 0.00252 -0.00328 0.01405 0.00780 2.07506 A22 2.14974 0.00027 -0.01454 0.00646 0.00309 2.15283 A23 2.10994 0.00143 0.00484 -0.01692 -0.00090 2.10903 A24 2.01264 -0.00051 0.00176 -0.00508 0.00786 2.02050 D1 3.10575 0.00160 0.01305 0.05856 0.07164 -3.10579 D2 0.01955 -0.00107 -0.03516 -0.01380 -0.04900 -0.02945 D3 -0.01503 0.00010 0.01708 0.00738 0.02450 0.00946 D4 -3.10123 -0.00257 -0.03113 -0.06499 -0.09614 3.08581 D5 -1.40306 0.00156 0.03597 0.02058 0.05645 -1.34661 D6 2.86033 0.00105 0.03335 0.02457 0.05782 2.91814 D7 0.71204 0.00129 0.03342 0.02793 0.06143 0.77347 D8 1.79211 -0.00095 -0.01080 -0.04958 -0.06039 1.73172 D9 -0.22768 -0.00146 -0.01342 -0.04559 -0.05902 -0.28671 D10 -2.37597 -0.00122 -0.01335 -0.04222 -0.05541 -2.43138 D11 -2.89604 -0.00063 0.00031 -0.01475 -0.01441 -2.91045 D12 -0.87779 -0.00073 -0.00514 -0.00900 -0.01411 -0.89190 D13 1.26503 -0.00093 0.00084 -0.00161 -0.00073 1.26429 D14 -0.79303 0.00143 0.00249 0.00409 0.00659 -0.78644 D15 1.22522 0.00133 -0.00296 0.00984 0.00689 1.23211 D16 -2.91515 0.00113 0.00302 0.01723 0.02027 -2.89488 D17 1.24215 -0.00084 -0.00839 -0.00501 -0.01345 1.22870 D18 -3.02278 -0.00094 -0.01383 0.00074 -0.01316 -3.03594 D19 -0.87997 -0.00114 -0.00786 0.00813 0.00022 -0.87974 D20 3.07337 0.00039 -0.06682 0.15412 0.08723 -3.12259 D21 -0.06452 -0.00017 -0.00251 -0.07801 -0.08035 -0.14487 D22 0.94206 0.00077 -0.06047 0.15692 0.09627 1.03833 D23 -2.19582 0.00022 0.00384 -0.07521 -0.07132 -2.26713 D24 -1.05103 -0.00025 -0.06616 0.16036 0.09410 -0.95692 D25 2.09428 -0.00080 -0.00185 -0.07177 -0.07348 2.02079 D26 0.17383 -0.00802 -0.22767 0.03808 -0.18941 -0.01559 D27 -3.13314 0.00097 0.01066 -0.07975 -0.06932 3.08073 D28 -2.96390 -0.00859 -0.16085 -0.20363 -0.36426 2.95502 D29 0.01232 0.00040 0.07748 -0.32146 -0.24416 -0.23185 Item Value Threshold Converged? Maximum Force 0.043427 0.000450 NO RMS Force 0.005757 0.000300 NO Maximum Displacement 0.418761 0.001800 NO RMS Displacement 0.071821 0.001200 NO Predicted change in Energy=-3.495144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222026 -2.036343 2.380306 2 1 0 -1.365362 -2.682668 2.322196 3 1 0 -2.831034 -2.140383 3.257499 4 6 0 -2.510573 -1.144303 1.459053 5 1 0 -3.367818 -0.506293 1.598535 6 6 0 -1.681224 -0.867662 0.218671 7 1 0 -0.816083 -0.273753 0.501827 8 1 0 -2.258174 -0.258946 -0.465641 9 6 0 -1.183989 -2.130021 -0.519477 10 1 0 -0.421490 -1.837934 -1.236236 11 1 0 -0.695881 -2.798187 0.183354 12 6 0 -2.236269 -2.905569 -1.275161 13 1 0 -1.863085 -3.790732 -1.764369 14 6 0 -3.538651 -2.698830 -1.238182 15 1 0 -3.998124 -1.940411 -0.635621 16 1 0 -4.203651 -3.269691 -1.856180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074702 0.000000 3 H 1.072932 1.821280 0.000000 4 C 1.314421 2.103114 2.080692 0.000000 5 H 2.065202 3.044688 2.389676 1.077674 0.000000 6 C 2.516138 2.796218 3.489464 1.517530 2.208894 7 H 2.934635 3.068928 3.890767 2.132002 2.787148 8 H 3.355572 3.800471 4.210671 2.133543 2.356546 9 C 3.081402 2.900589 4.120488 2.577993 3.448417 10 H 4.044833 3.777156 5.107939 3.479939 4.300005 11 H 2.781388 2.244146 3.800257 2.766920 3.794043 12 C 3.757418 3.707983 4.635112 3.263928 3.910889 13 H 4.514980 4.263278 5.373987 4.220577 4.935674 14 C 3.907153 4.171299 4.585165 3.278502 3.589341 15 H 3.501363 4.028779 4.069211 2.689657 2.728633 16 H 4.836920 5.085204 5.413790 4.286555 4.502226 6 7 8 9 10 6 C 0.000000 7 H 1.086910 0.000000 8 H 1.082446 1.736618 0.000000 9 C 1.544557 2.150383 2.158170 0.000000 10 H 2.155252 2.371335 2.541738 1.086491 0.000000 11 H 2.167735 2.547281 3.051181 1.085664 1.735689 12 C 2.587020 3.478659 2.767746 1.509909 2.105893 13 H 3.536927 4.312887 3.783689 2.183778 2.484057 14 C 2.987580 4.039926 2.861726 2.526760 3.233858 15 H 2.692328 3.767880 2.425622 2.822906 3.628161 16 H 4.054305 5.100143 3.844875 3.493420 4.091333 11 12 13 14 15 11 H 0.000000 12 C 2.124051 0.000000 13 H 2.478131 1.078009 0.000000 14 C 3.179934 1.319207 2.068004 0.000000 15 H 3.508748 2.108240 3.042392 1.072099 0.000000 16 H 4.084907 2.083449 2.399618 1.072394 1.816312 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 -2.013986 -0.558579 0.707326 2 1 0 -1.833448 0.042431 1.579781 3 1 0 -2.714490 -1.362461 0.826716 4 6 0 -1.445148 -0.324670 -0.454316 5 1 0 -1.697971 -0.948427 -1.295975 6 6 0 -0.497084 0.823014 -0.749093 7 1 0 -1.077358 1.734560 -0.866308 8 1 0 -0.011001 0.646620 -1.700039 9 6 0 0.577338 1.066336 0.333528 10 1 0 1.043286 2.031026 0.152616 11 1 0 0.106229 1.138117 1.309012 12 6 0 1.682904 0.040324 0.403175 13 1 0 2.407020 0.226644 1.179735 14 6 0 1.733647 -1.101890 -0.254912 15 1 0 0.960484 -1.434246 -0.919105 16 1 0 2.591227 -1.741480 -0.180678 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6072798 2.3826411 2.1181637 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 222.6969449447 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) = -231.683600007 A.U. after 13 cycles Convg = 0.3329D-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 -0.000121782 0.000175124 0.003628093 2 1 -0.001305380 0.000131528 -0.000842465 3 1 -0.000362700 -0.001329371 0.000257472 4 6 0.001860815 0.002309710 0.000632984 5 1 0.000403614 -0.001476155 -0.000215342 6 6 0.000028935 -0.000891567 -0.002630467 7 1 -0.000147377 -0.000368313 0.000710566 8 1 -0.000032232 -0.000252810 -0.001708824 9 6 0.001609935 0.001228967 -0.000536240 10 1 0.001072010 0.001365608 0.000385395 11 1 0.000440709 0.000307437 -0.000011504 12 6 -0.008018319 -0.008251530 0.015811501 13 1 0.000683160 0.006039267 -0.008813749 14 6 0.003521332 0.003151366 -0.007889367 15 1 0.001869205 0.002610350 -0.002615320 16 1 -0.001501925 -0.004749611 0.003837267 ------------------------------------------------------------------- Cartesian Forces: Max 0.015811501 RMS 0.003782253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007665442 RMS 0.001795564 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 11 9 DE= 5.58D-05 DEPred=-3.50D-03 R=-1.60D-02 Trust test=-1.60D-02 RLast= 5.98D-01 DXMaxT set to 8.92D-02 ITU= -1 -1 0 -1 -1 1 1 1 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.50372. Iteration 1 RMS(Cart)= 0.03122532 RMS(Int)= 0.00152249 Iteration 2 RMS(Cart)= 0.00180346 RMS(Int)= 0.00082959 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00082959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00107 -0.00148 0.00000 -0.00148 2.02941 R2 2.02755 0.00055 0.00051 0.00000 0.00051 2.02806 R3 2.48390 0.00243 0.00378 0.00000 0.00378 2.48768 R4 2.03651 -0.00122 -0.00258 0.00000 -0.00258 2.03393 R5 2.86772 0.00260 0.00926 0.00000 0.00926 2.87697 R6 2.05396 -0.00013 -0.00034 0.00000 -0.00034 2.05362 R7 2.04553 0.00096 0.00187 0.00000 0.00187 2.04739 R8 2.91879 -0.00158 -0.00051 0.00000 -0.00051 2.91828 R9 2.05317 0.00087 0.00113 0.00000 0.00113 2.05430 R10 2.05161 0.00000 0.00048 0.00000 0.00048 2.05209 R11 2.85332 0.00285 0.00984 0.00000 0.00984 2.86316 R12 2.03714 -0.00072 -0.00177 0.00000 -0.00177 2.03537 R13 2.49294 -0.00387 -0.00456 0.00000 -0.00456 2.48838 R14 2.02597 -0.00042 -0.00017 0.00000 -0.00017 2.02580 R15 2.02653 0.00125 0.00366 0.00000 0.00366 2.03019 A1 2.02455 -0.00025 -0.00086 0.00000 -0.00077 2.02378 A2 2.14746 -0.00117 -0.00783 0.00000 -0.00773 2.13973 A3 2.11089 0.00146 0.00868 0.00000 0.00877 2.11967 A4 2.07795 -0.00170 -0.00803 0.00000 -0.00799 2.06996 A5 2.18539 0.00258 0.01114 0.00000 0.01119 2.19657 A6 2.01817 -0.00084 -0.00241 0.00000 -0.00237 2.01580 A7 1.89830 -0.00116 -0.01031 0.00000 -0.01033 1.88797 A8 1.90493 0.00062 0.00482 0.00000 0.00481 1.90974 A9 2.00157 0.00168 0.01033 0.00000 0.01032 2.01189 A10 1.85633 0.00056 0.00511 0.00000 0.00511 1.86144 A11 1.89109 -0.00015 -0.00302 0.00000 -0.00304 1.88805 A12 1.90612 -0.00162 -0.00722 0.00000 -0.00719 1.89893 A13 1.89809 -0.00091 -0.00656 0.00000 -0.00654 1.89155 A14 1.91596 0.00015 -0.00334 0.00000 -0.00333 1.91263 A15 2.02041 -0.00081 0.00297 0.00000 0.00296 2.02338 A16 1.85147 -0.00016 0.00043 0.00000 0.00045 1.85192 A17 1.87236 0.00137 0.00724 0.00000 0.00723 1.87959 A18 1.89781 0.00043 -0.00076 0.00000 -0.00076 1.89704 A19 1.99064 -0.00060 -0.00387 0.00000 -0.00117 1.98947 A20 2.20620 0.00209 0.01361 0.00000 0.01631 2.22251 A21 2.07506 -0.00086 -0.00678 0.00000 -0.00408 2.07098 A22 2.15283 -0.00220 -0.01424 0.00000 -0.01137 2.14146 A23 2.10903 0.00138 0.00468 0.00000 0.00755 2.11658 A24 2.02050 0.00090 -0.00242 0.00000 0.00046 2.02096 D1 -3.10579 -0.00127 -0.02471 0.00000 -0.02472 -3.13051 D2 -0.02945 -0.00049 -0.00598 0.00000 -0.00596 -0.03541 D3 0.00946 0.00046 0.00256 0.00000 0.00254 0.01200 D4 3.08581 0.00124 0.02128 0.00000 0.02130 3.10711 D5 -1.34661 -0.00037 0.00293 0.00000 0.00294 -1.34366 D6 2.91814 -0.00073 -0.00004 0.00000 -0.00005 2.91809 D7 0.77347 -0.00028 -0.00180 0.00000 -0.00176 0.77171 D8 1.73172 0.00036 0.02100 0.00000 0.02099 1.75271 D9 -0.28671 -0.00001 0.01803 0.00000 0.01799 -0.26872 D10 -2.43138 0.00044 0.01627 0.00000 0.01628 -2.41510 D11 -2.91045 0.00080 0.00753 0.00000 0.00755 -2.90290 D12 -0.89190 0.00018 0.00263 0.00000 0.00263 -0.88927 D13 1.26429 0.00026 0.00110 0.00000 0.00110 1.26540 D14 -0.78644 0.00033 -0.00115 0.00000 -0.00114 -0.78757 D15 1.23211 -0.00030 -0.00605 0.00000 -0.00605 1.22606 D16 -2.89488 -0.00021 -0.00758 0.00000 -0.00758 -2.90245 D17 1.22870 0.00004 -0.00054 0.00000 -0.00054 1.22816 D18 -3.03594 -0.00058 -0.00544 0.00000 -0.00546 -3.04139 D19 -0.87974 -0.00049 -0.00696 0.00000 -0.00698 -0.88672 D20 -3.12259 -0.00228 -0.10221 0.00000 -0.10214 3.05845 D21 -0.14487 0.00214 0.03829 0.00000 0.03821 -0.10666 D22 1.03833 -0.00160 -0.10123 0.00000 -0.10115 0.93718 D23 -2.26713 0.00282 0.03927 0.00000 0.03920 -2.22793 D24 -0.95692 -0.00232 -0.10509 0.00000 -0.10502 -1.06195 D25 2.02079 0.00209 0.03540 0.00000 0.03533 2.05613 D26 -0.01559 0.00093 -0.10313 0.00000 -0.10332 -0.11891 D27 3.08073 0.00302 0.04421 0.00000 0.04425 3.12498 D28 2.95502 0.00558 0.04321 0.00000 0.04317 2.99820 D29 -0.23185 0.00767 0.19055 0.00000 0.19075 -0.04110 Item Value Threshold Converged? Maximum Force 0.007665 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.149021 0.001800 NO RMS Displacement 0.030669 0.001200 NO Predicted change in Energy=-1.467872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222584 -2.017047 2.409721 2 1 0 -1.377145 -2.676617 2.350559 3 1 0 -2.838442 -2.119993 3.282580 4 6 0 -2.498607 -1.132267 1.474871 5 1 0 -3.357040 -0.496154 1.604857 6 6 0 -1.674063 -0.872325 0.221734 7 1 0 -0.803182 -0.286974 0.504417 8 1 0 -2.247404 -0.263212 -0.466810 9 6 0 -1.185355 -2.135730 -0.519751 10 1 0 -0.422550 -1.839575 -1.235422 11 1 0 -0.696168 -2.803787 0.182825 12 6 0 -2.245391 -2.913992 -1.272224 13 1 0 -1.858550 -3.741271 -1.843227 14 6 0 -3.544414 -2.698396 -1.273426 15 1 0 -4.012594 -1.978816 -0.631386 16 1 0 -4.209947 -3.305570 -1.858743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073918 0.000000 3 H 1.073202 1.820407 0.000000 4 C 1.316423 2.099887 2.087799 0.000000 5 H 2.061047 3.038170 2.391768 1.076310 0.000000 6 C 2.529535 2.806336 3.504458 1.522430 2.210643 7 H 2.939053 3.073771 3.901337 2.128559 2.788712 8 H 3.369122 3.810438 4.225504 2.142074 2.361643 9 C 3.109941 2.927118 4.146162 2.590383 3.452301 10 H 4.069237 3.804097 5.131034 3.486543 4.299209 11 H 2.812112 2.275736 3.829542 2.777076 3.798366 12 C 3.789690 3.732929 4.661372 3.284082 3.919094 13 H 4.603590 4.353513 5.464671 4.269233 4.966442 14 C 3.972033 4.222652 4.646518 3.331607 3.628979 15 H 3.529013 4.040360 4.088728 2.728575 2.762032 16 H 4.881567 5.112590 5.451589 4.331849 4.540572 6 7 8 9 10 6 C 0.000000 7 H 1.086729 0.000000 8 H 1.083434 1.740581 0.000000 9 C 1.544289 2.147761 2.153386 0.000000 10 H 2.150619 2.362730 2.530964 1.087090 0.000000 11 H 2.165257 2.539532 3.046781 1.085917 1.736662 12 C 2.593594 3.483912 2.770439 1.515119 2.116241 13 H 3.539626 4.307831 3.760669 2.186903 2.459263 14 C 3.011354 4.060793 2.874541 2.539642 3.238064 15 H 2.724126 3.801671 2.467039 2.833790 3.643167 16 H 4.084088 5.128596 3.878788 3.508502 4.108777 11 12 13 14 15 11 H 0.000000 12 C 2.128240 0.000000 13 H 2.516921 1.077071 0.000000 14 C 3.200669 1.316794 2.062620 0.000000 15 H 3.513146 2.099580 3.035575 1.072009 0.000000 16 H 4.094683 2.087299 2.391473 1.074333 1.818139 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 -2.045563 -0.563625 0.697887 2 1 0 -1.860719 0.026144 1.576127 3 1 0 -2.739748 -1.373839 0.813739 4 6 0 -1.461974 -0.318956 -0.456465 5 1 0 -1.702365 -0.945078 -1.298264 6 6 0 -0.497980 0.823819 -0.743825 7 1 0 -1.077585 1.736341 -0.854920 8 1 0 -0.006720 0.650447 -1.693792 9 6 0 0.578747 1.065521 0.336483 10 1 0 1.040044 2.032134 0.150389 11 1 0 0.106075 1.139948 1.311295 12 6 0 1.685745 0.033740 0.411099 13 1 0 2.461555 0.274257 1.118454 14 6 0 1.772083 -1.095109 -0.261353 15 1 0 0.979169 -1.460793 -0.883256 16 1 0 2.613948 -1.751906 -0.142729 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6294773 2.3364328 2.0783541 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 221.9046800679 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) = -231.685110231 A.U. after 11 cycles Convg = 0.2374D-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 0.000462531 -0.000038831 -0.000908850 2 1 -0.000171725 -0.000058981 -0.000080855 3 1 -0.000149080 0.000020168 -0.000017511 4 6 0.000142722 -0.000182446 -0.000063485 5 1 0.000036284 0.000080641 -0.000241122 6 6 -0.000627010 -0.000870126 -0.000076507 7 1 0.000023763 0.000154122 -0.000162982 8 1 -0.000135426 -0.000110227 -0.000055215 9 6 -0.000969085 -0.001047091 0.001796654 10 1 -0.000097943 0.000257710 -0.000104083 11 1 0.000460207 0.000019946 -0.000238968 12 6 -0.001354858 -0.000499313 0.001800371 13 1 0.000717195 0.002430079 -0.003181180 14 6 -0.000022877 -0.004327204 0.004996666 15 1 0.000957861 0.004309371 -0.003759695 16 1 0.000727441 -0.000137818 0.000296761 ------------------------------------------------------------------- Cartesian Forces: Max 0.004996666 RMS 0.001499341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005449741 RMS 0.001101150 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 10 11 9 12 ITU= 0 -1 -1 0 -1 -1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00243 0.00261 0.01926 0.02025 Eigenvalues --- 0.02495 0.02955 0.03179 0.03824 0.03854 Eigenvalues --- 0.05190 0.05206 0.05327 0.09657 0.09752 Eigenvalues --- 0.13005 0.14108 0.15171 0.15570 0.15888 Eigenvalues --- 0.15991 0.16069 0.16156 0.20827 0.22238 Eigenvalues --- 0.23061 0.26527 0.28458 0.29405 0.31534 Eigenvalues --- 0.36706 0.37059 0.37219 0.37228 0.37230 Eigenvalues --- 0.37240 0.37246 0.37290 0.37724 0.51553 Eigenvalues --- 0.55173 0.60359 RFO step: Lambda=-1.55752922D-03 EMin= 1.77780679D-03 Quartic linear search produced a step of -0.00046. Iteration 1 RMS(Cart)= 0.06063871 RMS(Int)= 0.00387731 Iteration 2 RMS(Cart)= 0.00439722 RMS(Int)= 0.00021641 Iteration 3 RMS(Cart)= 0.00001084 RMS(Int)= 0.00021628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02941 -0.00009 0.00000 0.00148 0.00147 2.03089 R2 2.02806 0.00007 0.00000 -0.00053 -0.00053 2.02753 R3 2.48768 -0.00063 0.00000 -0.00037 -0.00037 2.48731 R4 2.03393 -0.00001 0.00000 0.00301 0.00301 2.03694 R5 2.87697 -0.00122 0.00000 -0.00373 -0.00372 2.87325 R6 2.05362 0.00006 0.00000 0.00035 0.00035 2.05397 R7 2.04739 0.00004 0.00000 -0.00154 -0.00154 2.04585 R8 2.91828 -0.00146 0.00000 -0.00308 -0.00308 2.91520 R9 2.05430 0.00007 0.00000 -0.00015 -0.00015 2.05415 R10 2.05209 0.00004 0.00000 -0.00074 -0.00074 2.05135 R11 2.86316 -0.00170 0.00000 -0.00601 -0.00600 2.85716 R12 2.03537 0.00008 0.00000 0.00239 0.00239 2.03776 R13 2.48838 -0.00167 0.00000 0.01004 0.01004 2.49842 R14 2.02580 0.00022 0.00000 0.00124 0.00124 2.02704 R15 2.03019 -0.00053 0.00000 -0.00117 -0.00117 2.02902 A1 2.02378 0.00008 0.00000 0.00147 0.00144 2.02523 A2 2.13973 0.00007 0.00000 0.00412 0.00409 2.14382 A3 2.11967 -0.00015 0.00000 -0.00558 -0.00560 2.11407 A4 2.06996 0.00064 0.00000 0.00168 0.00168 2.07164 A5 2.19657 -0.00074 0.00001 -0.00311 -0.00311 2.19347 A6 2.01580 0.00011 0.00000 0.00156 0.00156 2.01736 A7 1.88797 0.00073 0.00000 0.00724 0.00724 1.89521 A8 1.90974 0.00028 0.00000 -0.00396 -0.00394 1.90580 A9 2.01189 -0.00154 0.00000 -0.00923 -0.00922 2.00267 A10 1.86144 -0.00020 0.00000 -0.00331 -0.00332 1.85812 A11 1.88805 0.00029 0.00000 0.00147 0.00148 1.88953 A12 1.89893 0.00052 0.00000 0.00812 0.00810 1.90703 A13 1.89155 0.00060 0.00000 0.00268 0.00266 1.89420 A14 1.91263 0.00081 0.00000 0.00596 0.00595 1.91858 A15 2.02338 -0.00256 0.00000 -0.00557 -0.00557 2.01781 A16 1.85192 -0.00039 0.00000 0.00029 0.00028 1.85220 A17 1.87959 0.00084 0.00000 -0.00374 -0.00373 1.87586 A18 1.89704 0.00086 0.00000 0.00066 0.00067 1.89772 A19 1.98947 0.00067 0.00000 0.00513 0.00481 1.99428 A20 2.22251 -0.00192 0.00000 -0.00685 -0.00716 2.21535 A21 2.07098 0.00127 0.00000 0.00265 0.00234 2.07332 A22 2.14146 -0.00008 -0.00001 0.00942 0.00843 2.14989 A23 2.11658 -0.00032 0.00000 -0.00678 -0.00776 2.10882 A24 2.02096 0.00078 0.00000 0.00438 0.00340 2.02436 D1 -3.13051 -0.00026 -0.00001 0.01536 0.01535 -3.11517 D2 -0.03541 -0.00004 0.00000 0.01905 0.01905 -0.01636 D3 0.01200 -0.00004 0.00000 0.00157 0.00157 0.01357 D4 3.10711 0.00018 0.00001 0.00526 0.00527 3.11238 D5 -1.34366 -0.00017 0.00000 -0.04199 -0.04198 -1.38565 D6 2.91809 -0.00049 0.00000 -0.03992 -0.03990 2.87819 D7 0.77171 -0.00028 0.00000 -0.04083 -0.04085 0.73086 D8 1.75271 0.00006 0.00001 -0.03839 -0.03838 1.71433 D9 -0.26872 -0.00026 0.00001 -0.03632 -0.03630 -0.30501 D10 -2.41510 -0.00005 0.00001 -0.03723 -0.03725 -2.45235 D11 -2.90290 -0.00042 0.00000 -0.02276 -0.02277 -2.92568 D12 -0.88927 -0.00011 0.00000 -0.01774 -0.01774 -0.90701 D13 1.26540 -0.00022 0.00000 -0.01615 -0.01616 1.24924 D14 -0.78757 -0.00029 0.00000 -0.01848 -0.01849 -0.80606 D15 1.22606 0.00001 0.00000 -0.01346 -0.01345 1.21260 D16 -2.90245 -0.00009 0.00000 -0.01186 -0.01187 -2.91433 D17 1.22816 -0.00009 0.00000 -0.01733 -0.01732 1.21084 D18 -3.04139 0.00021 0.00000 -0.01231 -0.01229 -3.05369 D19 -0.88672 0.00010 0.00000 -0.01072 -0.01071 -0.89743 D20 3.05845 -0.00041 -0.00005 0.05236 0.05231 3.11076 D21 -0.10666 0.00067 0.00002 0.09974 0.09977 -0.00689 D22 0.93718 -0.00010 -0.00005 0.05548 0.05542 0.99260 D23 -2.22793 0.00098 0.00002 0.10286 0.10288 -2.12505 D24 -1.06195 -0.00052 -0.00005 0.05674 0.05668 -1.00526 D25 2.05613 0.00056 0.00002 0.10412 0.10415 2.16027 D26 -0.11891 0.00434 -0.00005 0.09586 0.09583 -0.02307 D27 3.12498 -0.00032 0.00002 0.00991 0.00994 3.13492 D28 2.99820 0.00545 0.00002 0.14522 0.14523 -3.13976 D29 -0.04110 0.00079 0.00009 0.05927 0.05933 0.01823 Item Value Threshold Converged? Maximum Force 0.005450 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.278045 0.001800 NO RMS Displacement 0.060753 0.001200 NO Predicted change in Energy=-8.467798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214326 -2.047373 2.392470 2 1 0 -1.367637 -2.705038 2.317825 3 1 0 -2.822620 -2.160391 3.269035 4 6 0 -2.496737 -1.141292 1.480484 5 1 0 -3.349113 -0.499799 1.634793 6 6 0 -1.688730 -0.868233 0.221769 7 1 0 -0.826877 -0.261862 0.488058 8 1 0 -2.282937 -0.273905 -0.460695 9 6 0 -1.184855 -2.130199 -0.508533 10 1 0 -0.449160 -1.829576 -1.250134 11 1 0 -0.662610 -2.777585 0.188976 12 6 0 -2.244288 -2.939321 -1.221900 13 1 0 -1.864354 -3.799467 -1.749732 14 6 0 -3.539778 -2.680742 -1.274873 15 1 0 -3.992230 -1.844361 -0.778521 16 1 0 -4.207183 -3.322582 -1.818446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074698 0.000000 3 H 1.072922 1.821652 0.000000 4 C 1.316228 2.102691 2.084149 0.000000 5 H 2.063202 3.042344 2.388620 1.077901 0.000000 6 C 2.525581 2.805424 3.498743 1.520460 2.211165 7 H 2.956324 3.099932 3.914235 2.132309 2.780880 8 H 3.360125 3.803729 4.214376 2.136877 2.361954 9 C 3.079365 2.890009 4.117427 2.579760 3.454862 10 H 4.053617 3.786868 5.115236 3.481749 4.301260 11 H 2.792206 2.243730 3.812261 2.776593 3.807361 12 C 3.722921 3.654184 4.594529 3.255690 3.915687 13 H 4.511114 4.241406 5.365898 4.230850 4.954526 14 C 3.950619 4.198365 4.629490 3.324129 3.641294 15 H 3.641063 4.149290 4.224993 2.798912 2.836465 16 H 4.830057 5.055009 5.399089 4.308897 4.541944 6 7 8 9 10 6 C 0.000000 7 H 1.086916 0.000000 8 H 1.082619 1.737926 0.000000 9 C 1.542658 2.147563 2.157290 0.000000 10 H 2.151096 2.371015 2.531020 1.087011 0.000000 11 H 2.167862 2.538759 3.052204 1.085527 1.736468 12 C 2.585002 3.478764 2.772250 1.511942 2.110643 13 H 3.536919 4.312623 3.777091 2.188321 2.476457 14 C 2.991907 4.039646 2.834679 2.536935 3.205778 15 H 2.694350 3.758722 2.342868 2.834776 3.574350 16 H 4.065577 5.110229 3.852356 3.503158 4.083477 11 12 13 14 15 11 H 0.000000 12 C 2.125661 0.000000 13 H 2.499404 1.078335 0.000000 14 C 3.229603 1.322106 2.069802 0.000000 15 H 3.590728 2.109698 3.048531 1.072665 0.000000 16 H 4.109838 2.087035 2.391859 1.073713 1.820106 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 -2.015912 -0.571423 0.708711 2 1 0 -1.823288 0.021294 1.584244 3 1 0 -2.707355 -1.382536 0.831847 4 6 0 -1.457696 -0.324274 -0.457381 5 1 0 -1.717535 -0.946997 -1.297958 6 6 0 -0.495690 0.814554 -0.756402 7 1 0 -1.070491 1.726972 -0.892354 8 1 0 0.001836 0.622135 -1.698478 9 6 0 0.563515 1.068733 0.335968 10 1 0 1.046653 2.021237 0.133716 11 1 0 0.080351 1.174959 1.302217 12 6 0 1.649984 0.023343 0.448712 13 1 0 2.394982 0.237564 1.198309 14 6 0 1.776121 -1.072991 -0.279371 15 1 0 1.078181 -1.353311 -1.044167 16 1 0 2.594735 -1.748969 -0.118799 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5891735 2.3589873 2.1171002 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 222.3276758906 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) = -231.685700023 A.U. after 11 cycles Convg = 0.4580D-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 0.000625589 0.001069466 0.000478743 2 1 -0.001352080 -0.000019234 -0.000519198 3 1 0.000002268 -0.000417360 0.000407482 4 6 0.000098247 0.000139612 0.000701602 5 1 0.000797107 -0.001016794 -0.000533508 6 6 0.000165148 -0.000846019 0.000622478 7 1 -0.000132687 0.000070324 0.000307687 8 1 0.000142604 -0.000050562 -0.001126445 9 6 -0.000039697 0.000469198 -0.000933246 10 1 0.000886354 0.000572494 0.000184607 11 1 0.000076234 0.000460926 0.000040553 12 6 -0.009140141 0.002350075 -0.000869003 13 1 -0.000607658 0.000352660 0.001295120 14 6 0.007421189 -0.003073064 -0.000041686 15 1 0.001089942 -0.000576790 0.000411182 16 1 -0.000032420 0.000515067 -0.000426368 ------------------------------------------------------------------- Cartesian Forces: Max 0.009140141 RMS 0.001883735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008918851 RMS 0.001216259 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 11 9 12 13 DE= -5.90D-04 DEPred=-8.47D-04 R= 6.97D-01 SS= 1.41D+00 RLast= 2.95D-01 DXNew= 1.5000D-01 8.8611D-01 Trust test= 6.97D-01 RLast= 2.95D-01 DXMaxT set to 1.50D-01 ITU= 1 0 -1 -1 0 -1 -1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00246 0.00273 0.01961 0.02076 Eigenvalues --- 0.02749 0.03040 0.03329 0.03874 0.04218 Eigenvalues --- 0.04904 0.05229 0.05303 0.09611 0.09855 Eigenvalues --- 0.13230 0.14066 0.15504 0.15701 0.15926 Eigenvalues --- 0.15991 0.16099 0.16137 0.20800 0.22108 Eigenvalues --- 0.23492 0.26530 0.28696 0.29619 0.31277 Eigenvalues --- 0.37032 0.37139 0.37228 0.37230 0.37237 Eigenvalues --- 0.37245 0.37271 0.37391 0.38318 0.51609 Eigenvalues --- 0.55661 0.68888 RFO step: Lambda=-2.76632858D-04 EMin= 1.83686326D-03 Quartic linear search produced a step of -0.19320. Iteration 1 RMS(Cart)= 0.04293787 RMS(Int)= 0.00066371 Iteration 2 RMS(Cart)= 0.00090395 RMS(Int)= 0.00003974 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00003974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00102 -0.00028 -0.00234 -0.00263 2.02826 R2 2.02753 0.00038 0.00010 0.00078 0.00088 2.02841 R3 2.48731 -0.00034 0.00007 -0.00091 -0.00084 2.48647 R4 2.03694 -0.00131 -0.00058 -0.00286 -0.00344 2.03350 R5 2.87325 0.00040 0.00072 0.00135 0.00207 2.87532 R6 2.05397 0.00001 -0.00007 0.00022 0.00015 2.05413 R7 2.04585 0.00060 0.00030 0.00126 0.00156 2.04741 R8 2.91520 -0.00083 0.00060 -0.00243 -0.00184 2.91336 R9 2.05415 0.00063 0.00003 0.00153 0.00156 2.05571 R10 2.05135 -0.00021 0.00014 -0.00046 -0.00031 2.05103 R11 2.85716 0.00095 0.00116 0.00156 0.00272 2.85988 R12 2.03776 -0.00113 -0.00046 -0.00224 -0.00270 2.03506 R13 2.49842 -0.00892 -0.00194 -0.01173 -0.01367 2.48475 R14 2.02704 -0.00072 -0.00024 -0.00173 -0.00197 2.02507 R15 2.02902 -0.00007 0.00023 0.00142 0.00165 2.03067 A1 2.02523 -0.00023 -0.00028 -0.00148 -0.00183 2.02340 A2 2.14382 -0.00043 -0.00079 -0.00119 -0.00205 2.14177 A3 2.11407 0.00067 0.00108 0.00289 0.00390 2.11796 A4 2.07164 -0.00032 -0.00032 -0.00047 -0.00079 2.07085 A5 2.19347 0.00095 0.00060 0.00338 0.00398 2.19745 A6 2.01736 -0.00062 -0.00030 -0.00286 -0.00316 2.01420 A7 1.89521 -0.00053 -0.00140 -0.00147 -0.00287 1.89234 A8 1.90580 0.00035 0.00076 0.00258 0.00336 1.90917 A9 2.00267 0.00095 0.00178 0.00650 0.00828 2.01095 A10 1.85812 0.00018 0.00064 -0.00066 -0.00003 1.85809 A11 1.88953 0.00002 -0.00029 -0.00017 -0.00047 1.88906 A12 1.90703 -0.00102 -0.00157 -0.00725 -0.00882 1.89821 A13 1.89420 -0.00039 -0.00051 -0.00072 -0.00124 1.89297 A14 1.91858 -0.00015 -0.00115 -0.00398 -0.00513 1.91345 A15 2.01781 -0.00034 0.00108 -0.00082 0.00025 2.01806 A16 1.85220 -0.00013 -0.00005 -0.00181 -0.00188 1.85032 A17 1.87586 0.00087 0.00072 0.00603 0.00675 1.88260 A18 1.89772 0.00016 -0.00013 0.00140 0.00127 1.89898 A19 1.99428 -0.00026 -0.00093 -0.00274 -0.00365 1.99063 A20 2.21535 0.00069 0.00138 0.00258 0.00398 2.21933 A21 2.07332 -0.00042 -0.00045 0.00031 -0.00012 2.07320 A22 2.14989 -0.00144 -0.00163 -0.00484 -0.00629 2.14360 A23 2.10882 0.00094 0.00150 0.00371 0.00538 2.11421 A24 2.02436 0.00050 -0.00066 0.00150 0.00101 2.02537 D1 -3.11517 -0.00095 -0.00297 -0.02552 -0.02849 3.13953 D2 -0.01636 -0.00080 -0.00368 -0.02397 -0.02765 -0.04401 D3 0.01357 0.00000 -0.00030 -0.00362 -0.00393 0.00965 D4 3.11238 0.00014 -0.00102 -0.00207 -0.00309 3.10929 D5 -1.38565 -0.00024 0.00811 -0.04807 -0.03996 -1.42560 D6 2.87819 -0.00035 0.00771 -0.04787 -0.04015 2.83804 D7 0.73086 0.00003 0.00789 -0.04501 -0.03712 0.69374 D8 1.71433 -0.00009 0.00741 -0.04651 -0.03910 1.67524 D9 -0.30501 -0.00020 0.00701 -0.04631 -0.03929 -0.34431 D10 -2.45235 0.00018 0.00720 -0.04345 -0.03626 -2.48860 D11 -2.92568 0.00037 0.00440 -0.02898 -0.02459 -2.95027 D12 -0.90701 -0.00008 0.00343 -0.03372 -0.03030 -0.93731 D13 1.24924 -0.00024 0.00312 -0.03571 -0.03259 1.21665 D14 -0.80606 0.00033 0.00357 -0.02665 -0.02309 -0.82915 D15 1.21260 -0.00012 0.00260 -0.03140 -0.02880 1.18381 D16 -2.91433 -0.00028 0.00229 -0.03338 -0.03109 -2.94542 D17 1.21084 0.00002 0.00335 -0.03140 -0.02804 1.18279 D18 -3.05369 -0.00043 0.00237 -0.03614 -0.03375 -3.08744 D19 -0.89743 -0.00059 0.00207 -0.03813 -0.03604 -0.93348 D20 3.11076 0.00021 -0.01011 0.01848 0.00838 3.11913 D21 -0.00689 -0.00013 -0.01928 0.01110 -0.00817 -0.01506 D22 0.99260 0.00027 -0.01071 0.01541 0.00470 0.99730 D23 -2.12505 -0.00007 -0.01988 0.00803 -0.01184 -2.13690 D24 -1.00526 -0.00011 -0.01095 0.01371 0.00276 -1.00251 D25 2.16027 -0.00045 -0.02012 0.00633 -0.01379 2.14649 D26 -0.02307 -0.00025 -0.01851 0.02367 0.00516 -0.01791 D27 3.13492 -0.00037 -0.00192 -0.00505 -0.00696 3.12796 D28 -3.13976 -0.00061 -0.02806 0.01603 -0.01203 3.13139 D29 0.01823 -0.00072 -0.01146 -0.01269 -0.02416 -0.00592 Item Value Threshold Converged? Maximum Force 0.008919 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 0.148638 0.001800 NO RMS Displacement 0.043038 0.001200 NO Predicted change in Energy=-1.782397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249801 -2.062539 2.366277 2 1 0 -1.446293 -2.766821 2.264536 3 1 0 -2.859782 -2.169756 3.242969 4 6 0 -2.493098 -1.127379 1.473211 5 1 0 -3.317752 -0.456544 1.640161 6 6 0 -1.675753 -0.857465 0.218530 7 1 0 -0.812482 -0.256870 0.493505 8 1 0 -2.260129 -0.258186 -0.469380 9 6 0 -1.173741 -2.113462 -0.521233 10 1 0 -0.451257 -1.804406 -1.273490 11 1 0 -0.632166 -2.751601 0.169768 12 6 0 -2.239803 -2.936271 -1.211758 13 1 0 -1.859034 -3.794943 -1.738473 14 6 0 -3.533668 -2.703099 -1.232705 15 1 0 -3.982668 -1.873672 -0.723959 16 1 0 -4.206006 -3.348711 -1.767384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073308 0.000000 3 H 1.073388 1.819827 0.000000 4 C 1.315783 2.099945 2.086396 0.000000 5 H 2.060821 3.038024 2.390361 1.076080 0.000000 6 C 2.528745 2.807924 3.503036 1.521555 2.208605 7 H 2.972138 3.136578 3.925573 2.131216 2.762439 8 H 3.361063 3.798668 4.218438 2.140895 2.368138 9 C 3.081917 2.874313 4.124939 2.586671 3.466091 10 H 4.068083 3.799206 5.131557 3.488818 4.303823 11 H 2.813574 2.247462 3.839971 2.792871 3.826450 12 C 3.683184 3.569733 4.562511 3.247354 3.929945 13 H 4.472460 4.153489 5.334556 4.222895 4.968696 14 C 3.874442 4.073314 4.557437 3.299645 3.653353 15 H 3.547965 4.020201 4.133407 2.757413 2.835388 16 H 4.750592 4.920466 5.320328 4.286003 4.556862 6 7 8 9 10 6 C 0.000000 7 H 1.086998 0.000000 8 H 1.083444 1.738630 0.000000 9 C 1.541685 2.146424 2.150576 0.000000 10 H 2.149933 2.376473 2.511854 1.087837 0.000000 11 H 2.163146 2.522102 3.045635 1.085361 1.735771 12 C 2.585596 3.482005 2.779151 1.513383 2.117505 13 H 3.534435 4.312187 3.778905 2.186019 2.481992 14 C 2.994043 4.045824 2.860449 2.534387 3.211008 15 H 2.691248 3.761163 2.375236 2.826424 3.574584 16 H 4.068456 5.117334 3.875899 3.503336 4.089859 11 12 13 14 15 11 H 0.000000 12 C 2.127725 0.000000 13 H 2.497029 1.076908 0.000000 14 C 3.223041 1.314874 2.062116 0.000000 15 H 3.577062 2.098725 3.038148 1.071622 0.000000 16 H 4.108702 2.084414 2.389191 1.074586 1.820538 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 -1.975455 -0.625676 0.697316 2 1 0 -1.718769 -0.130452 1.614298 3 1 0 -2.673294 -1.436921 0.781357 4 6 0 -1.464655 -0.279694 -0.464865 5 1 0 -1.766788 -0.822634 -1.343431 6 6 0 -0.501996 0.873090 -0.708803 7 1 0 -1.077760 1.792366 -0.779443 8 1 0 -0.017276 0.739916 -1.668575 9 6 0 0.581230 1.064112 0.371441 10 1 0 1.077020 2.016634 0.197416 11 1 0 0.112943 1.144158 1.347304 12 6 0 1.645892 -0.009961 0.427907 13 1 0 2.401361 0.159742 1.176371 14 6 0 1.732899 -1.082497 -0.327731 15 1 0 1.012791 -1.319300 -1.085190 16 1 0 2.542280 -1.779759 -0.211691 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4953779 2.4092992 2.1354171 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 222.6915201495 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) = -231.685877259 A.U. after 11 cycles Convg = 0.3918D-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 -0.000400141 -0.000502889 -0.000300451 2 1 0.000148419 0.000096108 0.000060432 3 1 0.000013797 0.000063996 0.000004272 4 6 0.001007933 0.000104263 -0.000131101 5 1 0.000201658 0.000485320 -0.000023693 6 6 -0.000701914 -0.000377499 -0.000496137 7 1 -0.000164242 0.000198945 0.000197281 8 1 -0.000327863 0.000255296 0.000001176 9 6 -0.000076797 -0.000018451 0.000639332 10 1 -0.000071857 0.000219744 0.000240977 11 1 0.000216810 -0.000348474 -0.000155901 12 6 0.000698245 -0.000426852 0.000415640 13 1 0.000113872 -0.000079314 -0.000062264 14 6 -0.001162291 -0.000081111 -0.001379364 15 1 0.000058270 -0.000004597 0.000492359 16 1 0.000446101 0.000415514 0.000497444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379364 RMS 0.000426534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000887779 RMS 0.000256192 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 11 9 12 13 14 DE= -1.77D-04 DEPred=-1.78D-04 R= 9.94D-01 SS= 1.41D+00 RLast= 1.44D-01 DXNew= 2.5227D-01 4.3109D-01 Trust test= 9.94D-01 RLast= 1.44D-01 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 -1 0 -1 -1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00254 0.00301 0.02009 0.02230 Eigenvalues --- 0.02745 0.03038 0.03369 0.03863 0.04341 Eigenvalues --- 0.05182 0.05279 0.05339 0.09685 0.10052 Eigenvalues --- 0.13093 0.14240 0.15491 0.15583 0.15841 Eigenvalues --- 0.15954 0.16006 0.16130 0.20627 0.22331 Eigenvalues --- 0.23341 0.26545 0.28601 0.30187 0.31171 Eigenvalues --- 0.36974 0.37067 0.37224 0.37230 0.37238 Eigenvalues --- 0.37244 0.37287 0.37447 0.38624 0.51622 Eigenvalues --- 0.55695 0.70836 RFO step: Lambda=-2.01967981D-04 EMin= 1.08193537D-03 Quartic linear search produced a step of 0.00539. Iteration 1 RMS(Cart)= 0.07154400 RMS(Int)= 0.00310366 Iteration 2 RMS(Cart)= 0.00417094 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02826 0.00004 -0.00001 -0.00151 -0.00152 2.02674 R2 2.02841 -0.00001 0.00000 0.00044 0.00045 2.02886 R3 2.48647 0.00004 0.00000 -0.00072 -0.00072 2.48575 R4 2.03350 0.00014 -0.00002 -0.00124 -0.00126 2.03223 R5 2.87532 -0.00089 0.00001 -0.00207 -0.00206 2.87327 R6 2.05413 0.00003 0.00000 0.00051 0.00051 2.05464 R7 2.04741 0.00032 0.00001 0.00160 0.00161 2.04902 R8 2.91336 0.00001 -0.00001 -0.00290 -0.00291 2.91045 R9 2.05571 -0.00015 0.00001 0.00093 0.00094 2.05665 R10 2.05103 0.00021 0.00000 0.00004 0.00004 2.05107 R11 2.85988 0.00000 0.00001 0.00019 0.00020 2.86008 R12 2.03506 0.00013 -0.00001 -0.00084 -0.00085 2.03421 R13 2.48475 0.00071 -0.00007 -0.00521 -0.00528 2.47947 R14 2.02507 0.00021 -0.00001 -0.00053 -0.00054 2.02453 R15 2.03067 -0.00078 0.00001 0.00049 0.00050 2.03117 A1 2.02340 0.00005 -0.00001 -0.00067 -0.00068 2.02271 A2 2.14177 -0.00001 -0.00001 -0.00046 -0.00048 2.14129 A3 2.11796 -0.00004 0.00002 0.00108 0.00110 2.11906 A4 2.07085 0.00023 0.00000 0.00069 0.00069 2.07153 A5 2.19745 0.00016 0.00002 0.00416 0.00418 2.20163 A6 2.01420 -0.00039 -0.00002 -0.00494 -0.00496 2.00923 A7 1.89234 -0.00027 -0.00002 -0.00511 -0.00512 1.88722 A8 1.90917 -0.00014 0.00002 0.00168 0.00168 1.91085 A9 2.01095 0.00006 0.00004 0.00536 0.00540 2.01635 A10 1.85809 -0.00004 0.00000 -0.00181 -0.00181 1.85628 A11 1.88906 0.00002 0.00000 -0.00191 -0.00190 1.88716 A12 1.89821 0.00036 -0.00005 0.00118 0.00111 1.89932 A13 1.89297 -0.00041 -0.00001 -0.00548 -0.00549 1.88748 A14 1.91345 0.00032 -0.00003 0.00309 0.00305 1.91650 A15 2.01806 0.00025 0.00000 -0.00016 -0.00017 2.01789 A16 1.85032 -0.00002 -0.00001 -0.00256 -0.00256 1.84776 A17 1.88260 0.00006 0.00004 0.00156 0.00159 1.88420 A18 1.89898 -0.00022 0.00001 0.00322 0.00322 1.90220 A19 1.99063 0.00003 -0.00002 -0.00125 -0.00127 1.98936 A20 2.21933 -0.00021 0.00002 0.00049 0.00051 2.21984 A21 2.07320 0.00018 0.00000 0.00076 0.00076 2.07396 A22 2.14360 -0.00031 -0.00003 -0.00476 -0.00480 2.13880 A23 2.11421 0.00019 0.00003 0.00186 0.00189 2.11610 A24 2.02537 0.00012 0.00001 0.00291 0.00291 2.02829 D1 3.13953 0.00015 -0.00015 -0.00869 -0.00884 3.13069 D2 -0.04401 0.00016 -0.00015 -0.01160 -0.01175 -0.05576 D3 0.00965 -0.00005 -0.00002 -0.00345 -0.00347 0.00618 D4 3.10929 -0.00004 -0.00002 -0.00636 -0.00638 3.10291 D5 -1.42560 -0.00028 -0.00022 -0.13628 -0.13650 -1.56210 D6 2.83804 -0.00001 -0.00022 -0.13222 -0.13243 2.70560 D7 0.69374 -0.00043 -0.00020 -0.13898 -0.13919 0.55455 D8 1.67524 -0.00026 -0.00021 -0.13899 -0.13920 1.53604 D9 -0.34431 0.00001 -0.00021 -0.13493 -0.13514 -0.47945 D10 -2.48860 -0.00040 -0.00020 -0.14169 -0.14189 -2.63050 D11 -2.95027 0.00022 -0.00013 -0.00072 -0.00084 -2.95111 D12 -0.93731 0.00014 -0.00016 -0.00513 -0.00529 -0.94260 D13 1.21665 0.00029 -0.00018 0.00155 0.00138 1.21802 D14 -0.82915 -0.00008 -0.00012 -0.00515 -0.00528 -0.83442 D15 1.18381 -0.00016 -0.00016 -0.00956 -0.00972 1.17409 D16 -2.94542 -0.00002 -0.00017 -0.00289 -0.00306 -2.94847 D17 1.18279 0.00007 -0.00015 -0.00768 -0.00784 1.17496 D18 -3.08744 -0.00001 -0.00018 -0.01209 -0.01228 -3.09972 D19 -0.93348 0.00014 -0.00019 -0.00542 -0.00562 -0.93909 D20 3.11913 -0.00030 0.00005 0.02875 0.02879 -3.13526 D21 -0.01506 -0.00018 -0.00004 0.03010 0.03006 0.01500 D22 0.99730 0.00002 0.00003 0.03478 0.03481 1.03211 D23 -2.13690 0.00015 -0.00006 0.03614 0.03608 -2.10082 D24 -1.00251 0.00013 0.00001 0.03532 0.03534 -0.96717 D25 2.14649 0.00025 -0.00007 0.03668 0.03661 2.18309 D26 -0.01791 -0.00040 0.00003 -0.00381 -0.00378 -0.02169 D27 3.12796 0.00004 -0.00004 -0.00706 -0.00710 3.12086 D28 3.13139 -0.00028 -0.00006 -0.00239 -0.00245 3.12894 D29 -0.00592 0.00017 -0.00013 -0.00564 -0.00577 -0.01169 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.245723 0.001800 NO RMS Displacement 0.071610 0.001200 NO Predicted change in Energy=-1.132809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292357 -2.099046 2.318535 2 1 0 -1.576324 -2.878075 2.143398 3 1 0 -2.873586 -2.189719 3.216657 4 6 0 -2.471622 -1.098203 1.483996 5 1 0 -3.214939 -0.357261 1.718507 6 6 0 -1.681007 -0.839110 0.211354 7 1 0 -0.823626 -0.220748 0.465672 8 1 0 -2.283883 -0.257108 -0.476767 9 6 0 -1.166914 -2.094514 -0.517837 10 1 0 -0.464939 -1.776485 -1.286316 11 1 0 -0.595744 -2.710855 0.169140 12 6 0 -2.227824 -2.947601 -1.179170 13 1 0 -1.840494 -3.820778 -1.675453 14 6 0 -3.520359 -2.723969 -1.209101 15 1 0 -3.970625 -1.880354 -0.726057 16 1 0 -4.189190 -3.387899 -1.725983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072503 0.000000 3 H 1.073625 1.818958 0.000000 4 C 1.315400 2.098646 2.086887 0.000000 5 H 2.060341 3.036461 2.391418 1.075412 0.000000 6 C 2.530099 2.810895 3.504032 1.520467 2.203778 7 H 3.019648 3.231517 3.955641 2.126688 2.703074 8 H 3.347614 3.772979 4.210002 2.141793 2.386655 9 C 3.051500 2.804240 4.107097 2.588867 3.494809 10 H 4.054437 3.769830 5.123389 3.487330 4.313428 11 H 2.805835 2.210700 3.840249 2.801502 3.847094 12 C 3.599743 3.386553 4.507182 3.251486 4.010086 13 H 4.372698 3.942347 5.259313 4.218158 5.040240 14 C 3.787180 3.878436 4.504561 3.315981 3.776967 15 H 3.483383 3.868062 4.104169 2.782643 2.977712 16 H 4.649436 4.696712 5.253203 4.300780 4.690250 6 7 8 9 10 6 C 0.000000 7 H 1.087267 0.000000 8 H 1.084295 1.738350 0.000000 9 C 1.540145 2.143859 2.150666 0.000000 10 H 2.144879 2.370324 2.504483 1.088334 0.000000 11 H 2.164025 2.518034 3.047603 1.085380 1.734505 12 C 2.584240 3.480374 2.781235 1.513489 2.119141 13 H 3.532113 4.310296 3.785920 2.184897 2.494536 14 C 2.992257 4.042690 2.854924 2.532343 3.199887 15 H 2.684266 3.752081 2.354183 2.819577 3.551692 16 H 4.067011 5.114804 3.872027 3.502373 4.081667 11 12 13 14 15 11 H 0.000000 12 C 2.130182 0.000000 13 H 2.486736 1.076457 0.000000 14 C 3.233124 1.312080 2.059714 0.000000 15 H 3.589002 2.093247 3.033819 1.071334 0.000000 16 H 4.118584 2.083224 2.388789 1.074851 1.822173 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 -1.897788 -0.714554 0.683901 2 1 0 -1.516311 -0.375070 1.627028 3 1 0 -2.624019 -1.504020 0.728662 4 6 0 -1.496108 -0.216862 -0.465548 5 1 0 -1.914511 -0.612410 -1.373839 6 6 0 -0.513486 0.928248 -0.652629 7 1 0 -1.076493 1.858288 -0.666741 8 1 0 -0.039827 0.843255 -1.624288 9 6 0 0.580592 1.046749 0.424867 10 1 0 1.087735 2.000141 0.289518 11 1 0 0.124568 1.090231 1.408840 12 6 0 1.628929 -0.044835 0.415765 13 1 0 2.376680 0.060270 1.182955 14 6 0 1.710738 -1.058935 -0.412765 15 1 0 0.993272 -1.227159 -1.190390 16 1 0 2.511644 -1.772397 -0.343292 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4089952 2.4596803 2.1670041 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 223.1543575720 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) = -231.686140112 A.U. after 13 cycles Convg = 0.2001D-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 -0.000914773 -0.000940681 -0.000123567 2 1 0.000332529 -0.000106680 0.000211554 3 1 -0.000024278 0.000244144 -0.000201363 4 6 0.001514364 0.000162835 -0.000398688 5 1 0.000031685 0.001138692 0.000224173 6 6 -0.000807903 -0.000497222 -0.000312460 7 1 -0.000207388 0.000557568 0.000187524 8 1 -0.000375864 0.000043835 0.000410454 9 6 0.000336991 0.000576182 0.000388281 10 1 -0.000367851 -0.000294523 0.000120997 11 1 0.000057492 -0.000277131 -0.000145268 12 6 0.004586545 -0.001697814 0.000370424 13 1 0.000280453 -0.000290319 -0.000486831 14 6 -0.004340391 0.000898607 -0.001585451 15 1 -0.000624542 -0.000040784 0.000526235 16 1 0.000522931 0.000523291 0.000813984 ------------------------------------------------------------------- Cartesian Forces: Max 0.004586545 RMS 0.001089326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004616825 RMS 0.000715205 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -2.63D-04 DEPred=-1.13D-04 R= 2.32D+00 SS= 1.41D+00 RLast= 3.48D-01 DXNew= 4.2426D-01 1.0444D+00 Trust test= 2.32D+00 RLast= 3.48D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 -1 0 -1 -1 1 1 1 0 0 0 Eigenvalues --- -0.00284 0.00113 0.00229 0.01786 0.02004 Eigenvalues --- 0.02670 0.02970 0.03344 0.03571 0.03900 Eigenvalues --- 0.04942 0.05218 0.05262 0.09444 0.09700 Eigenvalues --- 0.12959 0.13931 0.15227 0.15354 0.15822 Eigenvalues --- 0.15874 0.16002 0.16069 0.20581 0.21689 Eigenvalues --- 0.22512 0.25997 0.28575 0.28980 0.29616 Eigenvalues --- 0.36691 0.37016 0.37147 0.37206 0.37228 Eigenvalues --- 0.37230 0.37240 0.37278 0.37693 0.50895 Eigenvalues --- 0.54896 0.59380 Use linear search instead of GDIIS. RFO step: Lambda=-3.36617379D-03 EMin=-2.83828823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18599706 RMS(Int)= 0.05833959 Iteration 2 RMS(Cart)= 0.10487204 RMS(Int)= 0.00667586 Iteration 3 RMS(Cart)= 0.00891831 RMS(Int)= 0.00017600 Iteration 4 RMS(Cart)= 0.00003365 RMS(Int)= 0.00017445 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02674 0.00026 0.00000 -0.00045 -0.00045 2.02628 R2 2.02886 -0.00018 0.00000 -0.00187 -0.00187 2.02699 R3 2.48575 0.00046 0.00000 0.00286 0.00286 2.48860 R4 2.03223 0.00081 0.00000 0.00768 0.00768 2.03991 R5 2.87327 -0.00081 0.00000 -0.00601 -0.00601 2.86725 R6 2.05464 0.00020 0.00000 0.00444 0.00444 2.05907 R7 2.04902 -0.00003 0.00000 -0.00104 -0.00104 2.04798 R8 2.91045 0.00064 0.00000 0.01029 0.01029 2.92075 R9 2.05665 -0.00041 0.00000 -0.00262 -0.00262 2.05403 R10 2.05107 0.00010 0.00000 -0.00182 -0.00182 2.04926 R11 2.86008 0.00020 0.00000 0.01026 0.01026 2.87034 R12 2.03421 0.00056 0.00000 0.00454 0.00454 2.03875 R13 2.47947 0.00462 0.00000 0.02332 0.02332 2.50279 R14 2.02453 0.00047 0.00000 0.00086 0.00086 2.02539 R15 2.03117 -0.00104 0.00000 -0.00469 -0.00469 2.02649 A1 2.02271 0.00009 0.00000 0.00078 0.00078 2.02349 A2 2.14129 0.00037 0.00000 0.01398 0.01397 2.15527 A3 2.11906 -0.00045 0.00000 -0.01485 -0.01485 2.10421 A4 2.07153 -0.00008 0.00000 -0.00518 -0.00518 2.06636 A5 2.20163 0.00099 0.00000 0.03852 0.03852 2.24016 A6 2.00923 -0.00090 0.00000 -0.03332 -0.03332 1.97591 A7 1.88722 -0.00049 0.00000 -0.01584 -0.01626 1.87096 A8 1.91085 -0.00080 0.00000 -0.03182 -0.03230 1.87855 A9 2.01635 0.00108 0.00000 0.05189 0.05179 2.06814 A10 1.85628 0.00003 0.00000 -0.01137 -0.01176 1.84451 A11 1.88716 -0.00023 0.00000 -0.00399 -0.00393 1.88322 A12 1.89932 0.00034 0.00000 0.00651 0.00678 1.90610 A13 1.88748 -0.00027 0.00000 -0.00463 -0.00435 1.88313 A14 1.91650 0.00002 0.00000 -0.00099 -0.00112 1.91538 A15 2.01789 0.00112 0.00000 0.04122 0.04118 2.05907 A16 1.84776 0.00011 0.00000 -0.00358 -0.00378 1.84397 A17 1.88420 -0.00054 0.00000 -0.02632 -0.02634 1.85785 A18 1.90220 -0.00052 0.00000 -0.00972 -0.01009 1.89211 A19 1.98936 0.00008 0.00000 -0.00624 -0.00624 1.98311 A20 2.21984 -0.00027 0.00000 0.01311 0.01311 2.23295 A21 2.07396 0.00019 0.00000 -0.00687 -0.00687 2.06709 A22 2.13880 0.00048 0.00000 0.01394 0.01377 2.15257 A23 2.11610 -0.00013 0.00000 -0.01160 -0.01178 2.10432 A24 2.02829 -0.00035 0.00000 -0.00237 -0.00254 2.02574 D1 3.13069 0.00020 0.00000 -0.01945 -0.01946 3.11123 D2 -0.05576 0.00027 0.00000 -0.01975 -0.01974 -0.07550 D3 0.00618 -0.00005 0.00000 -0.01300 -0.01301 -0.00683 D4 3.10291 0.00002 0.00000 -0.01329 -0.01329 3.08963 D5 -1.56210 -0.00071 0.00000 -0.40101 -0.40070 -1.96280 D6 2.70560 -0.00005 0.00000 -0.36194 -0.36240 2.34320 D7 0.55455 -0.00065 0.00000 -0.38325 -0.38309 0.17147 D8 1.53604 -0.00063 0.00000 -0.40074 -0.40045 1.13559 D9 -0.47945 0.00003 0.00000 -0.36168 -0.36215 -0.84159 D10 -2.63050 -0.00057 0.00000 -0.38299 -0.38283 -3.01333 D11 -2.95111 -0.00001 0.00000 -0.08742 -0.08729 -3.03840 D12 -0.94260 -0.00002 0.00000 -0.09475 -0.09475 -1.03735 D13 1.21802 0.00014 0.00000 -0.07750 -0.07737 1.14065 D14 -0.83442 -0.00010 0.00000 -0.07605 -0.07589 -0.91031 D15 1.17409 -0.00011 0.00000 -0.08338 -0.08335 1.09074 D16 -2.94847 0.00006 0.00000 -0.06613 -0.06597 -3.01444 D17 1.17496 0.00000 0.00000 -0.08816 -0.08832 1.08664 D18 -3.09972 -0.00001 0.00000 -0.09549 -0.09578 3.08769 D19 -0.93909 0.00015 0.00000 -0.07824 -0.07840 -1.01750 D20 -3.13526 -0.00033 0.00000 -0.10078 -0.10089 3.04704 D21 0.01500 -0.00017 0.00000 -0.10053 -0.10064 -0.08564 D22 1.03211 -0.00032 0.00000 -0.10246 -0.10223 0.92987 D23 -2.10082 -0.00016 0.00000 -0.10222 -0.10199 -2.20281 D24 -0.96717 0.00011 0.00000 -0.07941 -0.07954 -1.04670 D25 2.18309 0.00027 0.00000 -0.07917 -0.07929 2.10380 D26 -0.02169 -0.00054 0.00000 -0.01009 -0.01008 -0.03177 D27 3.12086 0.00021 0.00000 0.02615 0.02615 -3.13617 D28 3.12894 -0.00037 0.00000 -0.00984 -0.00984 3.11910 D29 -0.01169 0.00038 0.00000 0.02640 0.02640 0.01471 Item Value Threshold Converged? Maximum Force 0.004617 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 1.170667 0.001800 NO RMS Displacement 0.274894 0.001200 NO Predicted change in Energy=-2.812890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546942 -2.136175 2.174244 2 1 0 -2.195814 -3.087703 1.826318 3 1 0 -3.074573 -2.143655 3.108107 4 6 0 -2.380470 -1.012385 1.508181 5 1 0 -2.792735 -0.104570 1.921912 6 6 0 -1.618269 -0.788202 0.215529 7 1 0 -0.750279 -0.174813 0.455552 8 1 0 -2.238946 -0.177728 -0.429904 9 6 0 -1.124399 -2.022467 -0.572848 10 1 0 -0.516440 -1.668256 -1.401327 11 1 0 -0.458268 -2.611261 0.048083 12 6 0 -2.167814 -2.950189 -1.170952 13 1 0 -1.749403 -3.734476 -1.782315 14 6 0 -3.483752 -2.892303 -1.032934 15 1 0 -3.980934 -2.159622 -0.429008 16 1 0 -4.114395 -3.617920 -1.508063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072264 0.000000 3 H 1.072637 1.818358 0.000000 4 C 1.316912 2.107666 2.078778 0.000000 5 H 2.061918 3.043770 2.375786 1.079474 0.000000 6 C 2.552651 2.866340 3.510710 1.517286 2.181391 7 H 3.166834 3.528951 4.039150 2.113546 2.515307 8 H 3.272914 3.682439 4.132877 2.114913 2.417246 9 C 3.095654 2.835253 4.167409 2.632235 3.561671 10 H 4.138430 3.905486 5.206251 3.517103 4.320944 11 H 3.018083 2.531439 4.053080 2.895367 3.904417 12 C 3.463624 3.000553 4.447814 3.313316 4.248986 13 H 4.341083 3.693214 5.310651 4.316873 5.290186 14 C 3.425687 3.142019 4.228016 3.347923 4.120689 15 H 2.972172 3.022331 3.651428 2.762307 3.340941 16 H 4.267537 3.883321 4.956180 4.346613 5.084796 6 7 8 9 10 6 C 0.000000 7 H 1.089615 0.000000 8 H 1.083745 1.732100 0.000000 9 C 1.545593 2.147416 2.160025 0.000000 10 H 2.145402 2.394379 2.476361 1.086948 0.000000 11 H 2.167299 2.487485 3.053092 1.084420 1.730154 12 C 2.626503 3.515342 2.870671 1.518918 2.103203 13 H 3.562178 4.321747 3.836551 2.187331 2.436107 14 C 3.076675 4.131853 3.046654 2.556333 3.230936 15 H 2.806850 3.893461 2.638641 2.863440 3.631744 16 H 4.148340 5.198851 4.063823 3.515704 4.093638 11 12 13 14 15 11 H 0.000000 12 C 2.126844 0.000000 13 H 2.505793 1.078860 0.000000 14 C 3.225079 1.324421 2.068524 0.000000 15 H 3.583402 2.112553 3.048169 1.071792 0.000000 16 H 4.099051 2.085351 2.383692 1.072371 1.819012 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 -1.665656 -0.986252 0.590927 2 1 0 -0.935315 -1.101206 1.367546 3 1 0 -2.464075 -1.702540 0.587984 4 6 0 -1.602142 -0.050505 -0.333519 5 1 0 -2.367664 -0.027686 -1.094256 6 6 0 -0.597167 1.078909 -0.462388 7 1 0 -1.134638 2.010134 -0.285733 8 1 0 -0.277158 1.117118 -1.497105 9 6 0 0.646940 1.067136 0.454627 10 1 0 1.188149 1.996191 0.295233 11 1 0 0.336444 1.083959 1.493508 12 6 0 1.655114 -0.054401 0.273381 13 1 0 2.538422 0.055589 0.882978 14 6 0 1.569541 -1.104398 -0.529286 15 1 0 0.720428 -1.301314 -1.152961 16 1 0 2.355636 -1.833174 -0.559641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0972122 2.6684320 2.1252395 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 222.8616280879 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) = -231.685937613 A.U. after 13 cycles Convg = 0.6067D-08 -V/T = 2.0021 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 0.000154465 0.000927080 -0.001274800 2 1 0.001496321 0.000949080 -0.001191896 3 1 -0.000950504 -0.000479899 0.000633992 4 6 0.003122627 -0.000992105 0.002021341 5 1 0.001246302 -0.001097299 -0.000159780 6 6 -0.003323102 -0.001205560 -0.001899055 7 1 -0.000363833 -0.001169240 -0.000330082 8 1 -0.001011981 -0.000054980 -0.003089935 9 6 -0.002485694 -0.001247442 0.000644908 10 1 0.001018416 0.002099851 0.000835000 11 1 0.000579544 -0.000839518 0.002431591 12 6 -0.011078246 0.002378152 0.002830942 13 1 -0.000170738 0.000856010 0.001060724 14 6 0.010627727 -0.000520702 -0.000598976 15 1 0.001906255 0.000565722 -0.000384441 16 1 -0.000767557 -0.000169149 -0.001529533 ------------------------------------------------------------------- Cartesian Forces: Max 0.011078246 RMS 0.002640485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011958354 RMS 0.002414134 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 16 15 DE= 2.02D-04 DEPred=-2.81D-03 R=-7.20D-02 Trust test=-7.20D-02 RLast= 1.00D+00 DXMaxT set to 2.12D-01 ITU= -1 1 1 1 0 -1 -1 0 -1 -1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00208 0.00638 0.01991 0.02234 Eigenvalues --- 0.02662 0.02985 0.03300 0.03763 0.04437 Eigenvalues --- 0.05099 0.05201 0.05260 0.10041 0.10489 Eigenvalues --- 0.12645 0.14556 0.15152 0.15541 0.15818 Eigenvalues --- 0.15937 0.16042 0.16203 0.20646 0.21891 Eigenvalues --- 0.23650 0.26087 0.28546 0.29798 0.32613 Eigenvalues --- 0.36601 0.37076 0.37206 0.37225 0.37231 Eigenvalues --- 0.37246 0.37284 0.37462 0.39069 0.51447 Eigenvalues --- 0.55630 0.58748 RFO step: Lambda=-1.54590859D-03 EMin= 4.06497920D-04 Quartic linear search produced a step of -0.48495. Iteration 1 RMS(Cart)= 0.10315204 RMS(Int)= 0.00417770 Iteration 2 RMS(Cart)= 0.00791697 RMS(Int)= 0.00010829 Iteration 3 RMS(Cart)= 0.00003011 RMS(Int)= 0.00010682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02628 0.00003 0.00022 -0.00480 -0.00458 2.02170 R2 2.02699 0.00102 0.00091 0.00229 0.00320 2.03019 R3 2.48860 -0.00221 -0.00139 -0.00244 -0.00383 2.48477 R4 2.03991 -0.00146 -0.00372 -0.00433 -0.00805 2.03186 R5 2.86725 -0.00242 0.00292 -0.00889 -0.00598 2.86128 R6 2.05907 -0.00102 -0.00215 0.00098 -0.00117 2.05790 R7 2.04798 0.00239 0.00050 0.00664 0.00714 2.05513 R8 2.92075 -0.00531 -0.00499 -0.01412 -0.01912 2.90163 R9 2.05403 0.00062 0.00127 0.00272 0.00399 2.05803 R10 2.04926 0.00220 0.00088 0.00185 0.00273 2.05198 R11 2.87034 -0.00280 -0.00497 -0.00162 -0.00660 2.86374 R12 2.03875 -0.00129 -0.00220 -0.00365 -0.00585 2.03290 R13 2.50279 -0.01196 -0.01131 -0.02120 -0.03251 2.47028 R14 2.02539 -0.00071 -0.00042 -0.00049 -0.00091 2.02449 R15 2.02649 0.00124 0.00227 0.00011 0.00238 2.02887 A1 2.02349 0.00106 -0.00038 -0.00055 -0.00101 2.02248 A2 2.15527 -0.00288 -0.00678 -0.00690 -0.01376 2.14151 A3 2.10421 0.00183 0.00720 0.00693 0.01406 2.11826 A4 2.06636 0.00236 0.00251 0.00346 0.00596 2.07232 A5 2.24016 -0.00473 -0.01868 0.01150 -0.00719 2.23297 A6 1.97591 0.00237 0.01616 -0.01471 0.00145 1.97736 A7 1.87096 0.00079 0.00789 -0.01774 -0.00988 1.86108 A8 1.87855 0.00471 0.01567 0.01412 0.03009 1.90863 A9 2.06814 -0.00616 -0.02512 0.00809 -0.01710 2.05104 A10 1.84451 -0.00016 0.00571 -0.00235 0.00358 1.84810 A11 1.88322 0.00132 0.00191 -0.00628 -0.00465 1.87857 A12 1.90610 0.00004 -0.00329 0.00261 -0.00071 1.90539 A13 1.88313 -0.00010 0.00211 -0.01446 -0.01230 1.87082 A14 1.91538 -0.00007 0.00054 0.00540 0.00615 1.92153 A15 2.05907 -0.00404 -0.01997 -0.01123 -0.03113 2.02794 A16 1.84397 0.00002 0.00183 -0.00616 -0.00448 1.83949 A17 1.85785 0.00193 0.01277 0.01493 0.02743 1.88529 A18 1.89211 0.00266 0.00489 0.01164 0.01661 1.90873 A19 1.98311 0.00039 0.00303 -0.00137 0.00165 1.98477 A20 2.23295 -0.00147 -0.00636 -0.00597 -0.01233 2.22062 A21 2.06709 0.00107 0.00333 0.00731 0.01064 2.07773 A22 2.15257 -0.00241 -0.00668 -0.01893 -0.02558 2.12699 A23 2.10432 0.00118 0.00571 0.01271 0.01845 2.12277 A24 2.02574 0.00127 0.00123 0.00633 0.00759 2.03333 D1 3.11123 0.00078 0.00944 -0.03467 -0.02524 3.08599 D2 -0.07550 0.00069 0.00957 -0.02753 -0.01796 -0.09346 D3 -0.00683 0.00057 0.00631 -0.00681 -0.00050 -0.00734 D4 3.08963 0.00047 0.00644 0.00033 0.00677 3.09640 D5 -1.96280 0.00148 0.19432 -0.28852 -0.09442 -2.05722 D6 2.34320 -0.00096 0.17575 -0.28400 -0.10805 2.23515 D7 0.17147 -0.00047 0.18578 -0.30606 -0.12027 0.05120 D8 1.13559 0.00140 0.19420 -0.28133 -0.08736 1.04823 D9 -0.84159 -0.00103 0.17562 -0.27681 -0.10099 -0.94258 D10 -3.01333 -0.00055 0.18565 -0.29888 -0.11321 -3.12654 D11 -3.03840 0.00237 0.04233 0.08236 0.12471 -2.91370 D12 -1.03735 0.00231 0.04595 0.07003 0.11591 -0.92145 D13 1.14065 0.00268 0.03752 0.08199 0.11934 1.25999 D14 -0.91031 0.00011 0.03680 0.05902 0.09590 -0.81441 D15 1.09074 0.00004 0.04042 0.04669 0.08710 1.17784 D16 -3.01444 0.00041 0.03199 0.05865 0.09053 -2.92392 D17 1.08664 0.00064 0.04283 0.05427 0.09729 1.18392 D18 3.08769 0.00058 0.04645 0.04194 0.08849 -3.10701 D19 -1.01750 0.00095 0.03802 0.05390 0.09192 -0.92558 D20 3.04704 0.00014 0.04892 0.04500 0.09390 3.14094 D21 -0.08564 0.00086 0.04881 0.04944 0.09821 0.01257 D22 0.92987 0.00143 0.04958 0.05957 0.10931 1.03918 D23 -2.20281 0.00215 0.04946 0.06400 0.11362 -2.08919 D24 -1.04670 -0.00077 0.03857 0.05396 0.09240 -0.95430 D25 2.10380 -0.00005 0.03845 0.05839 0.09671 2.20051 D26 -0.03177 0.00006 0.00489 -0.02874 -0.02385 -0.05563 D27 -3.13617 -0.00139 -0.01268 -0.03297 -0.04566 3.10135 D28 3.11910 0.00082 0.00477 -0.02407 -0.01930 3.09981 D29 0.01471 -0.00064 -0.01280 -0.02831 -0.04110 -0.02640 Item Value Threshold Converged? Maximum Force 0.011958 0.000450 NO RMS Force 0.002414 0.000300 NO Maximum Displacement 0.308145 0.001800 NO RMS Displacement 0.102206 0.001200 NO Predicted change in Energy=-1.447718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.487112 -2.151296 2.196912 2 1 0 -2.186260 -3.095941 1.794802 3 1 0 -2.948131 -2.179935 3.166872 4 6 0 -2.355924 -1.023058 1.534499 5 1 0 -2.726991 -0.116809 1.978469 6 6 0 -1.687973 -0.803057 0.193600 7 1 0 -0.853375 -0.125737 0.368511 8 1 0 -2.369868 -0.271201 -0.465840 9 6 0 -1.140035 -2.037430 -0.537000 10 1 0 -0.502431 -1.677580 -1.343241 11 1 0 -0.483681 -2.599406 0.120634 12 6 0 -2.171085 -2.972360 -1.136466 13 1 0 -1.744182 -3.822467 -1.638799 14 6 0 -3.471028 -2.836993 -1.111170 15 1 0 -3.945545 -2.028859 -0.592072 16 1 0 -4.119814 -3.539598 -1.599135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069840 0.000000 3 H 1.074328 1.817165 0.000000 4 C 1.314886 2.096041 2.086556 0.000000 5 H 2.060194 3.033373 2.391170 1.075215 0.000000 6 C 2.543547 2.840679 3.510575 1.514124 2.176293 7 H 3.180415 3.554293 4.054449 2.102943 2.470321 8 H 3.261710 3.622619 4.144182 2.137016 2.475079 9 C 3.049894 2.766284 4.124098 2.607383 3.540452 10 H 4.086080 3.833319 5.155087 3.485000 4.291670 11 H 2.919840 2.438885 3.940689 2.826514 3.827176 12 C 3.447525 2.933911 4.444148 3.311797 4.262162 13 H 4.249404 3.537356 5.219375 4.275598 5.270905 14 C 3.518761 3.187845 4.359677 3.396084 4.183164 15 H 3.149674 3.151335 3.891955 2.839161 3.427607 16 H 4.359251 3.931192 5.092773 4.389071 5.143412 6 7 8 9 10 6 C 0.000000 7 H 1.088995 0.000000 8 H 1.087526 1.736967 0.000000 9 C 1.535477 2.134641 2.153397 0.000000 10 H 2.128892 2.336979 2.497009 1.089062 0.000000 11 H 2.163912 2.513395 3.053227 1.085863 1.730042 12 C 2.590048 3.479164 2.790254 1.515427 2.122173 13 H 3.532376 4.299842 3.791940 2.182959 2.495965 14 C 3.003099 4.048762 2.865710 2.530317 3.195413 15 H 2.686355 3.755811 2.363907 2.806064 3.541565 16 H 4.076323 5.118174 3.876737 3.501960 4.076525 11 12 13 14 15 11 H 0.000000 12 C 2.136991 0.000000 13 H 2.486030 1.075763 0.000000 14 C 3.240067 1.307217 2.057073 0.000000 15 H 3.580220 2.082131 3.026329 1.071312 0.000000 16 H 4.130742 2.081674 2.392743 1.073633 1.823973 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 -1.691727 -0.973887 0.580425 2 1 0 -0.932788 -1.116882 1.320777 3 1 0 -2.512981 -1.665830 0.611035 4 6 0 -1.612019 -0.046925 -0.348721 5 1 0 -2.386375 0.007157 -1.092720 6 6 0 -0.559167 1.030534 -0.500889 7 1 0 -1.074616 1.985324 -0.408153 8 1 0 -0.160337 1.004513 -1.512308 9 6 0 0.604992 1.031237 0.500322 10 1 0 1.120382 1.984717 0.394001 11 1 0 0.222952 1.021816 1.516716 12 6 0 1.627731 -0.075149 0.337736 13 1 0 2.425323 -0.036496 1.058582 14 6 0 1.634603 -1.019268 -0.566371 15 1 0 0.844029 -1.122976 -1.281875 16 1 0 2.427935 -1.740599 -0.621074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2632509 2.6077986 2.1648242 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 223.8512211416 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) = -231.687199042 A.U. after 12 cycles Convg = 0.9251D-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 -0.002608878 -0.001166548 -0.000584371 2 1 0.002671237 -0.001237899 -0.000585477 3 1 -0.000027517 0.000705027 -0.000586535 4 6 0.000661189 0.000806738 -0.000104163 5 1 0.000220081 0.001357002 0.001552524 6 6 0.000310471 0.002136031 0.000439841 7 1 -0.000526726 0.000176191 -0.000556239 8 1 -0.000085405 -0.000552467 0.000819064 9 6 0.000196755 -0.000386784 0.000072953 10 1 -0.001342856 -0.001503289 -0.000831944 11 1 -0.001052386 -0.000340099 0.001763044 12 6 0.013106943 -0.002396987 -0.000571545 13 1 0.000376177 -0.000416737 -0.001728570 14 6 -0.010473028 0.002804365 0.000803112 15 1 -0.001617001 0.000417164 -0.000750110 16 1 0.000190944 -0.000401707 0.000848417 ------------------------------------------------------------------- Cartesian Forces: Max 0.013106943 RMS 0.002673654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012142319 RMS 0.001908334 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 17 DE= -1.06D-03 DEPred=-1.45D-03 R= 7.31D-01 SS= 1.41D+00 RLast= 1.20D+00 DXNew= 3.5676D-01 3.5943D+00 Trust test= 7.31D-01 RLast= 1.20D+00 DXMaxT set to 3.57D-01 ITU= 1 -1 1 1 1 0 -1 -1 0 -1 -1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00196 0.00616 0.01991 0.02167 Eigenvalues --- 0.02848 0.03057 0.03441 0.03713 0.04333 Eigenvalues --- 0.05181 0.05227 0.05315 0.09913 0.10293 Eigenvalues --- 0.13286 0.14647 0.15119 0.15610 0.15840 Eigenvalues --- 0.15958 0.16043 0.16089 0.20613 0.21998 Eigenvalues --- 0.25250 0.26247 0.28554 0.30838 0.30915 Eigenvalues --- 0.36977 0.37091 0.37183 0.37227 0.37236 Eigenvalues --- 0.37247 0.37256 0.37554 0.39230 0.51482 Eigenvalues --- 0.55552 0.71691 RFO step: Lambda=-7.86542311D-04 EMin= 8.86872680D-04 Quartic linear search produced a step of -0.11994. Iteration 1 RMS(Cart)= 0.03693398 RMS(Int)= 0.00056597 Iteration 2 RMS(Cart)= 0.00099995 RMS(Int)= 0.00001673 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02170 0.00206 0.00060 0.00277 0.00338 2.02508 R2 2.03019 -0.00054 -0.00016 -0.00042 -0.00058 2.02961 R3 2.48477 0.00057 0.00012 0.00134 0.00146 2.48623 R4 2.03186 0.00171 0.00004 0.00423 0.00427 2.03613 R5 2.86128 -0.00074 0.00144 -0.00296 -0.00153 2.85975 R6 2.05790 -0.00038 -0.00039 0.00014 -0.00026 2.05765 R7 2.05513 -0.00071 -0.00073 -0.00035 -0.00109 2.05404 R8 2.90163 0.00176 0.00106 -0.00020 0.00086 2.90249 R9 2.05803 -0.00067 -0.00016 -0.00099 -0.00116 2.05687 R10 2.05198 0.00061 -0.00011 0.00108 0.00097 2.05295 R11 2.86374 -0.00053 -0.00044 -0.00002 -0.00046 2.86328 R12 2.03290 0.00129 0.00016 0.00222 0.00238 2.03528 R13 2.47028 0.01214 0.00110 0.01402 0.01512 2.48541 R14 2.02449 0.00067 0.00001 0.00143 0.00144 2.02592 R15 2.02887 -0.00024 0.00028 -0.00251 -0.00223 2.02664 A1 2.02248 0.00100 0.00003 0.00596 0.00595 2.02843 A2 2.14151 -0.00047 -0.00003 -0.00261 -0.00267 2.13884 A3 2.11826 -0.00047 0.00010 -0.00272 -0.00266 2.11560 A4 2.07232 0.00149 -0.00009 0.00104 0.00094 2.07326 A5 2.23297 -0.00395 -0.00376 -0.00065 -0.00441 2.22856 A6 1.97736 0.00246 0.00382 -0.00027 0.00355 1.98091 A7 1.86108 0.00134 0.00314 0.00190 0.00503 1.86611 A8 1.90863 0.00104 0.00027 0.00042 0.00073 1.90937 A9 2.05104 -0.00417 -0.00416 -0.00729 -0.01144 2.03960 A10 1.84810 -0.00058 0.00098 -0.00016 0.00083 1.84892 A11 1.87857 0.00122 0.00103 0.00316 0.00416 1.88273 A12 1.90539 0.00144 -0.00073 0.00263 0.00191 1.90730 A13 1.87082 0.00118 0.00200 0.00948 0.01149 1.88232 A14 1.92153 -0.00174 -0.00060 -0.01209 -0.01267 1.90885 A15 2.02794 0.00200 -0.00121 0.00517 0.00395 2.03189 A16 1.83949 0.00097 0.00099 0.00840 0.00943 1.84892 A17 1.88529 -0.00233 -0.00013 -0.00741 -0.00758 1.87771 A18 1.90873 -0.00014 -0.00078 -0.00268 -0.00348 1.90525 A19 1.98477 0.00056 0.00055 0.00392 0.00446 1.98923 A20 2.22062 -0.00073 -0.00009 -0.00294 -0.00305 2.21757 A21 2.07773 0.00017 -0.00045 -0.00108 -0.00155 2.07618 A22 2.12699 0.00211 0.00142 0.00731 0.00872 2.13571 A23 2.12277 -0.00116 -0.00080 -0.00464 -0.00544 2.11732 A24 2.03333 -0.00095 -0.00061 -0.00279 -0.00340 2.02993 D1 3.08599 0.00172 0.00536 0.02797 0.03334 3.11933 D2 -0.09346 0.00173 0.00452 0.03191 0.03643 -0.05703 D3 -0.00734 0.00016 0.00162 0.01135 0.01298 0.00564 D4 3.09640 0.00018 0.00078 0.01529 0.01607 3.11247 D5 -2.05722 0.00017 0.05938 -0.12047 -0.06110 -2.11832 D6 2.23515 -0.00035 0.05643 -0.12147 -0.06504 2.17011 D7 0.05120 0.00006 0.06037 -0.11966 -0.05929 -0.00809 D8 1.04823 0.00017 0.05851 -0.11668 -0.05819 0.99004 D9 -0.94258 -0.00035 0.05555 -0.11769 -0.06213 -1.00471 D10 -3.12654 0.00007 0.05949 -0.11588 -0.05637 3.10027 D11 -2.91370 -0.00048 -0.00449 0.06795 0.06348 -2.85022 D12 -0.92145 0.00042 -0.00254 0.07687 0.07431 -0.84714 D13 1.25999 0.00032 -0.00503 0.06695 0.06190 1.32188 D14 -0.81441 -0.00057 -0.00240 0.06802 0.06564 -0.74877 D15 1.17784 0.00033 -0.00045 0.07695 0.07647 1.25431 D16 -2.92392 0.00023 -0.00295 0.06702 0.06406 -2.85985 D17 1.18392 0.00012 -0.00108 0.07084 0.06980 1.25373 D18 -3.10701 0.00102 0.00087 0.07976 0.08063 -3.02638 D19 -0.92558 0.00092 -0.00162 0.06984 0.06822 -0.85736 D20 3.14094 0.00051 0.00084 -0.02668 -0.02585 3.11509 D21 0.01257 0.00081 0.00029 -0.01680 -0.01650 -0.00394 D22 1.03918 -0.00059 -0.00085 -0.03679 -0.03763 1.00156 D23 -2.08919 -0.00029 -0.00139 -0.02691 -0.02828 -2.11747 D24 -0.95430 -0.00042 -0.00154 -0.04137 -0.04293 -0.99723 D25 2.20051 -0.00012 -0.00209 -0.03149 -0.03358 2.16693 D26 -0.05563 0.00053 0.00407 -0.00149 0.00259 -0.05304 D27 3.10135 0.00063 0.00234 0.00815 0.01050 3.11186 D28 3.09981 0.00084 0.00349 0.00882 0.01231 3.11212 D29 -0.02640 0.00095 0.00176 0.01847 0.02022 -0.00617 Item Value Threshold Converged? Maximum Force 0.012142 0.000450 NO RMS Force 0.001908 0.000300 NO Maximum Displacement 0.109073 0.001800 NO RMS Displacement 0.036996 0.001200 NO Predicted change in Energy=-4.057032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474074 -2.147690 2.202986 2 1 0 -2.180558 -3.091283 1.788418 3 1 0 -2.917086 -2.176252 3.180968 4 6 0 -2.334448 -1.013767 1.550549 5 1 0 -2.669272 -0.102055 2.017053 6 6 0 -1.704427 -0.799981 0.191323 7 1 0 -0.882869 -0.098877 0.329570 8 1 0 -2.415738 -0.301137 -0.461864 9 6 0 -1.148736 -2.043104 -0.519267 10 1 0 -0.482428 -1.705025 -1.310756 11 1 0 -0.528603 -2.606406 0.172353 12 6 0 -2.167578 -2.973804 -1.145000 13 1 0 -1.734319 -3.818058 -1.654412 14 6 0 -3.475398 -2.834509 -1.141910 15 1 0 -3.965699 -2.030214 -0.629997 16 1 0 -4.112200 -3.539563 -1.639439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071628 0.000000 3 H 1.074022 1.821799 0.000000 4 C 1.315657 2.096744 2.085451 0.000000 5 H 2.063322 3.037532 2.391318 1.077475 0.000000 6 C 2.540761 2.833281 3.507513 1.513316 2.179752 7 H 3.199884 3.573056 4.072345 2.105918 2.457406 8 H 3.242620 3.592213 4.127666 2.136411 2.499788 9 C 3.029541 2.736557 4.103234 2.597996 3.537318 10 H 4.063126 3.796082 5.130809 3.477769 4.292565 11 H 2.849342 2.361298 3.865443 2.774346 3.775865 12 C 3.461996 2.935798 4.462270 3.337001 4.300839 13 H 4.268124 3.546887 5.241695 4.300695 5.306832 14 C 3.558468 3.213932 4.408206 3.444735 4.253844 15 H 3.203832 3.187683 3.955296 2.906703 3.522129 16 H 4.402840 3.960101 5.150072 4.440278 5.221919 6 7 8 9 10 6 C 0.000000 7 H 1.088860 0.000000 8 H 1.086950 1.736941 0.000000 9 C 1.535932 2.138044 2.154772 0.000000 10 H 2.137435 2.330394 2.535588 1.088448 0.000000 11 H 2.155481 2.537307 3.045945 1.086376 1.736155 12 C 2.593410 3.477074 2.769731 1.515184 2.115894 13 H 3.537855 4.300402 3.775611 2.186760 2.479967 14 C 3.008845 4.046003 2.829013 2.535224 3.203453 15 H 2.702109 3.762270 2.328166 2.819168 3.564037 16 H 4.080977 5.113110 3.840843 3.503754 4.080295 11 12 13 14 15 11 H 0.000000 12 C 2.134629 0.000000 13 H 2.501783 1.077023 0.000000 14 C 3.234643 1.315220 2.064312 0.000000 15 H 3.576226 2.094953 3.037247 1.072073 0.000000 16 H 4.122565 2.084731 2.394181 1.072452 1.821695 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 -1.694268 -0.983686 0.571754 2 1 0 -0.928178 -1.123608 1.307902 3 1 0 -2.517814 -1.672195 0.607144 4 6 0 -1.628657 -0.045847 -0.348629 5 1 0 -2.423523 0.027460 -1.072347 6 6 0 -0.562745 1.015648 -0.513504 7 1 0 -1.064666 1.980260 -0.456780 8 1 0 -0.144849 0.955127 -1.515083 9 6 0 0.579479 1.017510 0.513340 10 1 0 1.080841 1.981721 0.452911 11 1 0 0.163387 0.959954 1.515222 12 6 0 1.634299 -0.057928 0.350329 13 1 0 2.429427 -0.004426 1.074821 14 6 0 1.675321 -0.994520 -0.572122 15 1 0 0.900369 -1.114405 -1.303161 16 1 0 2.484438 -1.696952 -0.617642 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3193374 2.5649058 2.1530275 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 223.5349441634 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) = -231.687638833 A.U. after 11 cycles Convg = 0.3292D-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 -0.000887391 -0.000452750 -0.001000915 2 1 0.000537319 -0.000381466 -0.000129318 3 1 0.000304025 0.000157092 -0.000318201 4 6 -0.000202421 0.001330069 0.001045311 5 1 -0.000283588 -0.000288909 0.000267355 6 6 0.000574899 0.001791189 -0.000383448 7 1 -0.000496458 -0.000251774 -0.000387077 8 1 -0.000105870 0.000017341 0.000684614 9 6 0.000720362 -0.001390956 0.000298408 10 1 -0.000611913 -0.000656870 -0.000052344 11 1 0.000035477 -0.000244887 0.000084425 12 6 0.001273372 0.000060881 -0.000345943 13 1 -0.000030382 0.000107431 -0.000392241 14 6 -0.000160921 0.000684930 0.001285235 15 1 -0.000280705 0.000178953 -0.000480662 16 1 -0.000385804 -0.000660275 -0.000175199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791189 RMS 0.000626874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002598776 RMS 0.000643098 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -4.40D-04 DEPred=-4.06D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 2.76D-01 DXNew= 6.0000D-01 8.2922D-01 Trust test= 1.08D+00 RLast= 2.76D-01 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 1 1 0 -1 -1 0 -1 -1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00208 0.00703 0.01982 0.02295 Eigenvalues --- 0.02721 0.03076 0.03393 0.03689 0.04339 Eigenvalues --- 0.05173 0.05229 0.05264 0.09839 0.10212 Eigenvalues --- 0.13020 0.14537 0.15257 0.15523 0.15780 Eigenvalues --- 0.15893 0.16031 0.16104 0.20612 0.21609 Eigenvalues --- 0.22920 0.26471 0.28505 0.29855 0.31095 Eigenvalues --- 0.36935 0.37131 0.37161 0.37206 0.37229 Eigenvalues --- 0.37241 0.37278 0.37435 0.38125 0.51545 Eigenvalues --- 0.55578 0.69800 RFO step: Lambda=-1.69689130D-04 EMin= 8.64595809D-04 Quartic linear search produced a step of 0.13038. Iteration 1 RMS(Cart)= 0.02106470 RMS(Int)= 0.00013689 Iteration 2 RMS(Cart)= 0.00019408 RMS(Int)= 0.00001678 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02508 0.00053 0.00044 0.00090 0.00134 2.02643 R2 2.02961 -0.00042 -0.00008 -0.00100 -0.00108 2.02853 R3 2.48623 -0.00013 0.00019 -0.00027 -0.00008 2.48615 R4 2.03613 -0.00004 0.00056 -0.00098 -0.00042 2.03571 R5 2.85975 0.00005 -0.00020 0.00247 0.00227 2.86203 R6 2.05765 -0.00059 -0.00003 -0.00185 -0.00188 2.05577 R7 2.05404 -0.00033 -0.00014 -0.00079 -0.00093 2.05311 R8 2.90249 0.00165 0.00011 0.00676 0.00688 2.90937 R9 2.05687 -0.00054 -0.00015 -0.00132 -0.00147 2.05540 R10 2.05295 0.00020 0.00013 0.00036 0.00049 2.05344 R11 2.86328 -0.00046 -0.00006 -0.00054 -0.00060 2.86269 R12 2.03528 0.00009 0.00031 -0.00040 -0.00009 2.03519 R13 2.48541 0.00085 0.00197 -0.00027 0.00170 2.48710 R14 2.02592 0.00003 0.00019 -0.00105 -0.00087 2.02506 R15 2.02664 0.00074 -0.00029 0.00169 0.00140 2.02804 A1 2.02843 0.00015 0.00078 0.00063 0.00135 2.02978 A2 2.13884 -0.00004 -0.00035 -0.00035 -0.00075 2.13808 A3 2.11560 -0.00010 -0.00035 0.00010 -0.00031 2.11530 A4 2.07326 0.00084 0.00012 0.00208 0.00219 2.07545 A5 2.22856 -0.00260 -0.00058 -0.01162 -0.01221 2.21635 A6 1.98091 0.00176 0.00046 0.00981 0.01026 1.99116 A7 1.86611 0.00116 0.00066 0.00763 0.00831 1.87442 A8 1.90937 0.00003 0.00010 -0.00440 -0.00433 1.90504 A9 2.03960 -0.00234 -0.00149 -0.00821 -0.00971 2.02989 A10 1.84892 -0.00037 0.00011 0.00063 0.00074 1.84966 A11 1.88273 0.00046 0.00054 0.00320 0.00376 1.88649 A12 1.90730 0.00121 0.00025 0.00218 0.00237 1.90968 A13 1.88232 0.00050 0.00150 0.00254 0.00404 1.88636 A14 1.90885 0.00026 -0.00165 0.00165 0.00000 1.90885 A15 2.03189 -0.00037 0.00052 0.00003 0.00054 2.03244 A16 1.84892 -0.00001 0.00123 0.00081 0.00204 1.85096 A17 1.87771 -0.00028 -0.00099 -0.00446 -0.00545 1.87226 A18 1.90525 -0.00008 -0.00045 -0.00055 -0.00101 1.90424 A19 1.98923 0.00020 0.00058 0.00075 0.00133 1.99055 A20 2.21757 -0.00021 -0.00040 0.00121 0.00081 2.21837 A21 2.07618 0.00001 -0.00020 -0.00190 -0.00210 2.07408 A22 2.13571 0.00051 0.00114 0.00210 0.00323 2.13894 A23 2.11732 -0.00034 -0.00071 -0.00151 -0.00222 2.11510 A24 2.02993 -0.00016 -0.00044 -0.00046 -0.00091 2.02902 D1 3.11933 0.00019 0.00435 0.00616 0.01052 3.12985 D2 -0.05703 0.00049 0.00475 0.01676 0.02150 -0.03553 D3 0.00564 -0.00029 0.00169 -0.01092 -0.00922 -0.00358 D4 3.11247 0.00001 0.00209 -0.00032 0.00177 3.11423 D5 -2.11832 -0.00014 -0.00797 0.00788 -0.00009 -2.11841 D6 2.17011 -0.00033 -0.00848 0.00531 -0.00315 2.16696 D7 -0.00809 -0.00018 -0.00773 0.01254 0.00477 -0.00331 D8 0.99004 0.00013 -0.00759 0.01791 0.01033 1.00037 D9 -1.00471 -0.00005 -0.00810 0.01534 0.00727 -0.99744 D10 3.10027 0.00010 -0.00735 0.02257 0.01520 3.11547 D11 -2.85022 -0.00070 0.00828 -0.02776 -0.01948 -2.86970 D12 -0.84714 -0.00031 0.00969 -0.02459 -0.01490 -0.86204 D13 1.32188 -0.00048 0.00807 -0.02393 -0.01585 1.30603 D14 -0.74877 -0.00039 0.00856 -0.02081 -0.01225 -0.76102 D15 1.25431 0.00000 0.00997 -0.01764 -0.00767 1.24664 D16 -2.85985 -0.00017 0.00835 -0.01698 -0.00863 -2.86848 D17 1.25373 0.00004 0.00910 -0.01723 -0.00813 1.24560 D18 -3.02638 0.00043 0.01051 -0.01406 -0.00355 -3.02993 D19 -0.85736 0.00026 0.00889 -0.01340 -0.00450 -0.86186 D20 3.11509 0.00000 -0.00337 -0.00920 -0.01257 3.10252 D21 -0.00394 -0.00010 -0.00215 -0.01216 -0.01432 -0.01825 D22 1.00156 -0.00019 -0.00491 -0.00909 -0.01399 0.98757 D23 -2.11747 -0.00029 -0.00369 -0.01205 -0.01573 -2.13320 D24 -0.99723 0.00000 -0.00560 -0.00741 -0.01301 -1.01024 D25 2.16693 -0.00010 -0.00438 -0.01038 -0.01476 2.15217 D26 -0.05304 0.00047 0.00034 0.01291 0.01325 -0.03979 D27 3.11186 0.00025 0.00137 0.00613 0.00749 3.11935 D28 3.11212 0.00036 0.00161 0.00978 0.01139 3.12350 D29 -0.00617 0.00015 0.00264 0.00300 0.00563 -0.00054 Item Value Threshold Converged? Maximum Force 0.002599 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.065299 0.001800 NO RMS Displacement 0.021098 0.001200 NO Predicted change in Energy=-9.146305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482449 -2.153561 2.174721 2 1 0 -2.165575 -3.087574 1.753863 3 1 0 -2.935109 -2.199219 3.146995 4 6 0 -2.339266 -1.008587 1.542756 5 1 0 -2.688316 -0.105628 2.015307 6 6 0 -1.693935 -0.788739 0.190357 7 1 0 -0.870239 -0.092451 0.332349 8 1 0 -2.400649 -0.286441 -0.464353 9 6 0 -1.144285 -2.041930 -0.515101 10 1 0 -0.480390 -1.716404 -1.312785 11 1 0 -0.526264 -2.604542 0.179372 12 6 0 -2.167957 -2.971866 -1.133279 13 1 0 -1.740123 -3.815094 -1.648836 14 6 0 -3.476873 -2.835358 -1.116753 15 1 0 -3.966107 -2.028721 -0.608478 16 1 0 -4.115897 -3.545611 -1.605561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072339 0.000000 3 H 1.073453 1.822683 0.000000 4 C 1.315616 2.096884 2.084758 0.000000 5 H 2.064418 3.038686 2.392645 1.077253 0.000000 6 C 2.534205 2.819865 3.503095 1.514520 2.187664 7 H 3.200270 3.559404 4.077302 2.112447 2.477484 8 H 3.233812 3.580795 4.121432 2.133952 2.502830 9 C 3.006374 2.699000 4.079551 2.594331 3.540658 10 H 4.045002 3.758229 5.113550 3.480020 4.306475 11 H 2.830453 2.323722 3.843645 2.773602 3.780172 12 C 3.422191 2.889461 4.416588 3.323398 4.289485 13 H 4.234540 3.505518 5.199907 4.292053 5.299542 14 C 3.505358 3.165999 4.344851 3.421145 4.228835 15 H 3.156426 3.153370 3.898154 2.883591 3.495037 16 H 4.347009 3.911430 5.078761 4.416425 5.194435 6 7 8 9 10 6 C 0.000000 7 H 1.087866 0.000000 8 H 1.086459 1.736238 0.000000 9 C 1.539570 2.143302 2.159345 0.000000 10 H 2.143056 2.344285 2.540084 1.087669 0.000000 11 H 2.158870 2.540142 3.049803 1.086634 1.737073 12 C 2.596681 3.481834 2.777249 1.514869 2.110992 13 H 3.541693 4.305794 3.780302 2.187347 2.470699 14 C 3.012650 4.051911 2.842686 2.536234 3.204590 15 H 2.708960 3.770769 2.346694 2.823398 3.569848 16 H 4.085532 5.119972 3.855726 3.504374 4.080273 11 12 13 14 15 11 H 0.000000 12 C 2.133807 0.000000 13 H 2.506238 1.076975 0.000000 14 C 3.230992 1.316119 2.063806 0.000000 15 H 3.575584 2.097208 3.037841 1.071614 0.000000 16 H 4.117895 2.084875 2.391401 1.073193 1.821419 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 -1.653818 -0.994070 0.578022 2 1 0 -0.881760 -1.102161 1.314333 3 1 0 -2.458915 -1.702489 0.625594 4 6 0 -1.625029 -0.056077 -0.344034 5 1 0 -2.426226 -0.007176 -1.062480 6 6 0 -0.577474 1.024759 -0.511936 7 1 0 -1.086557 1.983979 -0.447245 8 1 0 -0.167624 0.970870 -1.516681 9 6 0 0.573220 1.024366 0.510894 10 1 0 1.079154 1.985286 0.450177 11 1 0 0.162688 0.963868 1.515173 12 6 0 1.627105 -0.050397 0.340489 13 1 0 2.432930 0.008231 1.052586 14 6 0 1.656490 -0.995511 -0.574970 15 1 0 0.878726 -1.118616 -1.301802 16 1 0 2.464621 -1.700210 -0.620442 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2789820 2.6072749 2.1744816 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 223.8733223566 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) = -231.687701136 A.U. after 10 cycles Convg = 0.7313D-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 0.000760769 -0.000236313 0.000344375 2 1 -0.000555640 0.000181846 0.000137428 3 1 -0.000203127 -0.000075323 -0.000031208 4 6 0.000089796 0.000163838 0.000144426 5 1 -0.000035394 -0.000067929 -0.000126533 6 6 -0.000203903 -0.000041642 -0.000382050 7 1 0.000033517 -0.000206389 -0.000038765 8 1 -0.000075192 -0.000104854 -0.000088741 9 6 0.000161355 -0.000077585 0.000036466 10 1 0.000110774 0.000190181 0.000171245 11 1 0.000068985 0.000088890 -0.000127360 12 6 -0.000778382 0.000229942 0.000025088 13 1 0.000190416 -0.000056758 0.000002397 14 6 0.000673474 0.000068496 -0.000040947 15 1 -0.000104663 0.000116674 0.000156671 16 1 -0.000132786 -0.000173073 -0.000182492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778382 RMS 0.000246952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000870434 RMS 0.000230386 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -6.23D-05 DEPred=-9.15D-05 R= 6.81D-01 SS= 1.41D+00 RLast= 6.72D-02 DXNew= 1.0091D+00 2.0153D-01 Trust test= 6.81D-01 RLast= 6.72D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 1 1 1 0 -1 -1 0 -1 -1 1 1 1 0 0 0 Eigenvalues --- 0.00083 0.00202 0.00713 0.01983 0.02294 Eigenvalues --- 0.02836 0.03148 0.03421 0.03902 0.04328 Eigenvalues --- 0.05168 0.05222 0.05288 0.09821 0.10217 Eigenvalues --- 0.12834 0.14734 0.15126 0.15616 0.15871 Eigenvalues --- 0.15941 0.16048 0.16134 0.20613 0.22168 Eigenvalues --- 0.24051 0.26645 0.28374 0.30439 0.31587 Eigenvalues --- 0.36907 0.37108 0.37141 0.37207 0.37229 Eigenvalues --- 0.37256 0.37318 0.37718 0.38217 0.51519 Eigenvalues --- 0.55712 0.69759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-8.40138068D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75428 0.24572 Iteration 1 RMS(Cart)= 0.02638239 RMS(Int)= 0.00048480 Iteration 2 RMS(Cart)= 0.00076037 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02643 -0.00038 -0.00033 -0.00023 -0.00056 2.02587 R2 2.02853 0.00006 0.00026 -0.00024 0.00002 2.02855 R3 2.48615 0.00033 0.00002 0.00040 0.00042 2.48657 R4 2.03571 -0.00010 0.00010 0.00011 0.00021 2.03592 R5 2.86203 0.00040 -0.00056 0.00035 -0.00021 2.86181 R6 2.05577 -0.00011 0.00046 -0.00068 -0.00022 2.05555 R7 2.05311 0.00005 0.00023 0.00019 0.00041 2.05352 R8 2.90937 -0.00027 -0.00169 0.00098 -0.00070 2.90866 R9 2.05540 0.00000 0.00036 -0.00054 -0.00018 2.05522 R10 2.05344 -0.00009 -0.00012 0.00025 0.00013 2.05357 R11 2.86269 0.00000 0.00015 -0.00038 -0.00023 2.86245 R12 2.03519 0.00012 0.00002 0.00044 0.00047 2.03565 R13 2.48710 -0.00043 -0.00042 0.00108 0.00066 2.48776 R14 2.02506 0.00021 0.00021 0.00053 0.00074 2.02580 R15 2.02804 0.00028 -0.00034 0.00066 0.00031 2.02835 A1 2.02978 -0.00017 -0.00033 0.00028 -0.00006 2.02971 A2 2.13808 0.00024 0.00019 0.00043 0.00061 2.13869 A3 2.11530 -0.00007 0.00008 -0.00075 -0.00069 2.11461 A4 2.07545 -0.00030 -0.00054 0.00019 -0.00034 2.07511 A5 2.21635 0.00072 0.00300 -0.00027 0.00273 2.21908 A6 1.99116 -0.00041 -0.00252 0.00021 -0.00231 1.98886 A7 1.87442 -0.00028 -0.00204 0.00073 -0.00132 1.87310 A8 1.90504 -0.00016 0.00106 -0.00114 -0.00007 1.90496 A9 2.02989 0.00087 0.00239 -0.00037 0.00202 2.03190 A10 1.84966 0.00020 -0.00018 0.00020 0.00002 1.84967 A11 1.88649 -0.00040 -0.00092 -0.00102 -0.00195 1.88455 A12 1.90968 -0.00029 -0.00058 0.00164 0.00107 1.91074 A13 1.88636 -0.00020 -0.00099 -0.00016 -0.00115 1.88521 A14 1.90885 0.00007 0.00000 0.00013 0.00013 1.90898 A15 2.03244 -0.00007 -0.00013 0.00024 0.00010 2.03254 A16 1.85096 -0.00006 -0.00050 0.00041 -0.00009 1.85088 A17 1.87226 0.00013 0.00134 -0.00186 -0.00052 1.87174 A18 1.90424 0.00012 0.00025 0.00120 0.00145 1.90568 A19 1.99055 -0.00023 -0.00033 -0.00052 -0.00085 1.98970 A20 2.21837 0.00014 -0.00020 0.00007 -0.00013 2.21825 A21 2.07408 0.00009 0.00052 0.00046 0.00098 2.07505 A22 2.13894 0.00003 -0.00079 0.00141 0.00062 2.13956 A23 2.11510 -0.00005 0.00055 -0.00089 -0.00034 2.11475 A24 2.02902 0.00002 0.00022 -0.00051 -0.00029 2.02874 D1 3.12985 -0.00038 -0.00258 -0.00780 -0.01039 3.11946 D2 -0.03553 -0.00034 -0.00528 -0.00030 -0.00558 -0.04111 D3 -0.00358 0.00016 0.00227 -0.00041 0.00185 -0.00172 D4 3.11423 0.00020 -0.00043 0.00710 0.00667 3.12090 D5 -2.11841 0.00000 0.00002 -0.05673 -0.05671 -2.17512 D6 2.16696 -0.00001 0.00077 -0.05677 -0.05600 2.11096 D7 -0.00331 -0.00015 -0.00117 -0.05774 -0.05891 -0.06222 D8 1.00037 0.00004 -0.00254 -0.04953 -0.05207 0.94830 D9 -0.99744 0.00003 -0.00179 -0.04957 -0.05136 -1.04880 D10 3.11547 -0.00011 -0.00373 -0.05055 -0.05428 3.06120 D11 -2.86970 0.00021 0.00479 0.01737 0.02216 -2.84753 D12 -0.86204 0.00007 0.00366 0.01785 0.02151 -0.84053 D13 1.30603 0.00024 0.00390 0.01976 0.02365 1.32968 D14 -0.76102 0.00013 0.00301 0.01728 0.02030 -0.74073 D15 1.24664 -0.00001 0.00189 0.01776 0.01964 1.26628 D16 -2.86848 0.00016 0.00212 0.01967 0.02179 -2.84669 D17 1.24560 0.00000 0.00200 0.01782 0.01982 1.26542 D18 -3.02993 -0.00014 0.00087 0.01830 0.01917 -3.01076 D19 -0.86186 0.00003 0.00111 0.02021 0.02131 -0.84055 D20 3.10252 -0.00012 0.00309 -0.01619 -0.01310 3.08942 D21 -0.01825 -0.00009 0.00352 -0.01679 -0.01327 -0.03152 D22 0.98757 0.00008 0.00344 -0.01472 -0.01128 0.97629 D23 -2.13320 0.00012 0.00387 -0.01531 -0.01144 -2.14465 D24 -1.01024 0.00002 0.00320 -0.01483 -0.01163 -1.02187 D25 2.15217 0.00006 0.00363 -0.01542 -0.01180 2.14037 D26 -0.03979 -0.00008 -0.00326 0.00306 -0.00020 -0.03999 D27 3.11935 -0.00007 -0.00184 0.00233 0.00049 3.11984 D28 3.12350 -0.00004 -0.00280 0.00245 -0.00035 3.12315 D29 -0.00054 -0.00003 -0.00138 0.00172 0.00034 -0.00020 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.130217 0.001800 NO RMS Displacement 0.026503 0.001200 NO Predicted change in Energy=-2.081637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.498063 -2.150430 2.173586 2 1 0 -2.234483 -3.091456 1.732826 3 1 0 -2.936009 -2.190042 3.152851 4 6 0 -2.321782 -1.003871 1.552492 5 1 0 -2.626799 -0.094125 2.042430 6 6 0 -1.698953 -0.788832 0.188941 7 1 0 -0.881231 -0.082537 0.314159 8 1 0 -2.420618 -0.299084 -0.459300 9 6 0 -1.142755 -2.039599 -0.514872 10 1 0 -0.477711 -1.710372 -1.309947 11 1 0 -0.524412 -2.600000 0.181208 12 6 0 -2.160831 -2.971949 -1.138330 13 1 0 -1.726953 -3.806498 -1.663386 14 6 0 -3.471102 -2.846399 -1.115658 15 1 0 -3.965824 -2.048858 -0.597605 16 1 0 -4.105908 -3.557673 -1.608822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072042 0.000000 3 H 1.073463 1.822404 0.000000 4 C 1.315839 2.097177 2.084568 0.000000 5 H 2.064502 3.038710 2.391969 1.077364 0.000000 6 C 2.536009 2.823553 3.504063 1.514407 2.186077 7 H 3.216800 3.591309 4.089237 2.111282 2.456433 8 H 3.219561 3.554913 4.109621 2.133964 2.518565 9 C 3.012798 2.711166 4.085411 2.595540 3.539357 10 H 4.050985 3.775197 5.117605 3.477542 4.297589 11 H 2.840244 2.360803 3.848964 2.767415 3.763454 12 C 3.428908 2.874586 4.430182 3.337628 4.314653 13 H 4.249651 3.507582 5.222153 4.307019 5.322078 14 C 3.500044 3.114987 4.351701 3.440185 4.273334 15 H 3.137537 3.084714 3.891834 2.901343 3.547359 16 H 4.344204 3.858264 5.090442 4.438346 5.245528 6 7 8 9 10 6 C 0.000000 7 H 1.087751 0.000000 8 H 1.086679 1.736331 0.000000 9 C 1.539197 2.141443 2.159957 0.000000 10 H 2.141807 2.334608 2.547592 1.087575 0.000000 11 H 2.158689 2.546098 3.049601 1.086704 1.736998 12 C 2.596340 3.477902 2.769979 1.514746 2.110432 13 H 3.540934 4.300444 3.772658 2.186848 2.465618 14 C 3.012653 4.048549 2.832515 2.536350 3.207600 15 H 2.710170 3.769940 2.338482 2.824296 3.576162 16 H 4.085567 5.115952 3.844477 3.504504 4.082360 11 12 13 14 15 11 H 0.000000 12 C 2.134806 0.000000 13 H 2.510831 1.077221 0.000000 14 C 3.228864 1.316468 2.064910 0.000000 15 H 3.571222 2.098209 3.039363 1.072007 0.000000 16 H 4.116851 2.085128 2.392555 1.073358 1.821731 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 -1.650436 -1.007714 0.565826 2 1 0 -0.850812 -1.156804 1.264143 3 1 0 -2.465327 -1.704364 0.620192 4 6 0 -1.637957 -0.043074 -0.329017 5 1 0 -2.463584 0.040353 -1.016107 6 6 0 -0.577365 1.022675 -0.509990 7 1 0 -1.075682 1.988028 -0.455439 8 1 0 -0.169724 0.952820 -1.514887 9 6 0 0.573704 1.023846 0.511855 10 1 0 1.075119 1.987114 0.452554 11 1 0 0.164131 0.959717 1.516376 12 6 0 1.632588 -0.045064 0.336781 13 1 0 2.444782 0.023217 1.041115 14 6 0 1.658754 -0.995179 -0.574089 15 1 0 0.874487 -1.127756 -1.292801 16 1 0 2.470878 -1.695269 -0.623350 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2934849 2.6035042 2.1628852 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 223.7867621479 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) = -231.687704717 A.U. after 10 cycles Convg = 0.6859D-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 -0.000038833 -0.000080707 -0.000138408 2 1 0.000145259 0.000093432 0.000120518 3 1 -0.000003246 -0.000027111 0.000087399 4 6 -0.000132058 0.000183003 0.000211694 5 1 -0.000013619 -0.000169321 -0.000021449 6 6 0.000162812 0.000297381 -0.000022153 7 1 -0.000043452 -0.000145822 0.000017209 8 1 0.000057813 -0.000086147 -0.000082370 9 6 0.000004199 -0.000161294 -0.000206348 10 1 0.000104327 0.000092737 0.000024534 11 1 -0.000121499 0.000052581 -0.000026947 12 6 -0.000883602 0.000088837 0.000079530 13 1 -0.000062939 0.000015947 0.000070759 14 6 0.000802130 -0.000068703 0.000008994 15 1 0.000092670 -0.000001088 0.000017039 16 1 -0.000069964 -0.000083726 -0.000140000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883602 RMS 0.000202132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000837557 RMS 0.000133375 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -3.58D-06 DEPred=-2.08D-05 R= 1.72D-01 Trust test= 1.72D-01 RLast= 1.52D-01 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 -1 1 1 1 0 -1 -1 0 -1 -1 1 1 1 0 0 0 Eigenvalues --- 0.00159 0.00225 0.00693 0.01976 0.02328 Eigenvalues --- 0.02801 0.03361 0.03414 0.03923 0.04271 Eigenvalues --- 0.05148 0.05215 0.05288 0.09805 0.10251 Eigenvalues --- 0.12896 0.14796 0.14927 0.15610 0.15859 Eigenvalues --- 0.15951 0.16048 0.16090 0.20626 0.21930 Eigenvalues --- 0.23805 0.26513 0.28235 0.30408 0.31645 Eigenvalues --- 0.36809 0.37046 0.37137 0.37221 0.37229 Eigenvalues --- 0.37279 0.37320 0.37623 0.38323 0.51462 Eigenvalues --- 0.55357 0.70483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-3.17545038D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.44587 0.43120 0.12293 Iteration 1 RMS(Cart)= 0.01875868 RMS(Int)= 0.00022879 Iteration 2 RMS(Cart)= 0.00032151 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02587 -0.00010 0.00015 -0.00029 -0.00015 2.02572 R2 2.02855 0.00008 0.00012 -0.00008 0.00004 2.02859 R3 2.48657 0.00003 -0.00022 0.00035 0.00013 2.48671 R4 2.03592 -0.00015 -0.00006 -0.00028 -0.00034 2.03558 R5 2.86181 0.00025 -0.00016 0.00133 0.00117 2.86299 R6 2.05555 -0.00013 0.00035 -0.00069 -0.00034 2.05521 R7 2.05352 -0.00003 -0.00012 -0.00023 -0.00035 2.05318 R8 2.90866 0.00008 -0.00045 0.00094 0.00049 2.90915 R9 2.05522 0.00007 0.00028 -0.00029 -0.00001 2.05521 R10 2.05357 -0.00011 -0.00013 -0.00015 -0.00028 2.05329 R11 2.86245 0.00010 0.00020 -0.00036 -0.00016 2.86230 R12 2.03565 -0.00007 -0.00025 0.00025 0.00000 2.03565 R13 2.48776 -0.00084 -0.00057 -0.00019 -0.00076 2.48700 R14 2.02580 -0.00004 -0.00031 0.00046 0.00015 2.02595 R15 2.02835 0.00016 -0.00034 0.00066 0.00032 2.02867 A1 2.02971 -0.00002 -0.00013 -0.00052 -0.00064 2.02908 A2 2.13869 0.00000 -0.00024 0.00081 0.00058 2.13927 A3 2.11461 0.00003 0.00042 -0.00036 0.00007 2.11468 A4 2.07511 -0.00004 -0.00008 -0.00035 -0.00042 2.07469 A5 2.21908 -0.00008 -0.00001 -0.00098 -0.00098 2.21810 A6 1.98886 0.00012 0.00002 0.00138 0.00140 1.99025 A7 1.87310 -0.00006 -0.00029 0.00115 0.00085 1.87396 A8 1.90496 0.00016 0.00057 -0.00033 0.00025 1.90521 A9 2.03190 -0.00002 0.00008 -0.00088 -0.00080 2.03110 A10 1.84967 0.00004 -0.00010 0.00090 0.00080 1.85048 A11 1.88455 0.00008 0.00062 -0.00062 -0.00001 1.88454 A12 1.91074 -0.00019 -0.00088 -0.00003 -0.00090 1.90984 A13 1.88521 -0.00003 0.00014 -0.00037 -0.00023 1.88498 A14 1.90898 -0.00004 -0.00007 0.00097 0.00090 1.90988 A15 2.03254 -0.00003 -0.00012 -0.00112 -0.00124 2.03130 A16 1.85088 0.00001 -0.00020 -0.00015 -0.00035 1.85053 A17 1.87174 0.00007 0.00096 0.00001 0.00097 1.87271 A18 1.90568 0.00003 -0.00068 0.00068 0.00000 1.90569 A19 1.98970 -0.00001 0.00031 -0.00051 -0.00021 1.98950 A20 2.21825 0.00009 -0.00003 0.00010 0.00007 2.21832 A21 2.07505 -0.00008 -0.00028 0.00043 0.00014 2.07520 A22 2.13956 -0.00010 -0.00074 0.00082 0.00008 2.13964 A23 2.11475 0.00002 0.00046 -0.00045 0.00001 2.11477 A24 2.02874 0.00008 0.00027 -0.00035 -0.00008 2.02866 D1 3.11946 0.00018 0.00447 -0.00361 0.00086 3.12031 D2 -0.04111 0.00014 0.00045 -0.00015 0.00030 -0.04080 D3 -0.00172 0.00000 0.00011 0.00030 0.00040 -0.00132 D4 3.12090 -0.00005 -0.00391 0.00376 -0.00015 3.12075 D5 -2.17512 0.00015 0.03143 0.00622 0.03766 -2.13746 D6 2.11096 0.00005 0.03142 0.00473 0.03615 2.14711 D7 -0.06222 0.00019 0.03206 0.00571 0.03777 -0.02445 D8 0.94830 0.00010 0.02758 0.00953 0.03711 0.98541 D9 -1.04880 0.00001 0.02757 0.00804 0.03560 -1.01320 D10 3.06120 0.00015 0.02821 0.00902 0.03723 3.09842 D11 -2.84753 0.00009 -0.00989 0.00783 -0.00206 -2.84959 D12 -0.84053 0.00006 -0.01009 0.00796 -0.00212 -0.84265 D13 1.32968 0.00004 -0.01116 0.00885 -0.00231 1.32737 D14 -0.74073 0.00006 -0.00974 0.00825 -0.00149 -0.74222 D15 1.26628 0.00003 -0.00994 0.00839 -0.00156 1.26472 D16 -2.84669 0.00001 -0.01101 0.00927 -0.00174 -2.84843 D17 1.26542 0.00005 -0.00998 0.00897 -0.00102 1.26440 D18 -3.01076 0.00002 -0.01019 0.00910 -0.00108 -3.01184 D19 -0.84055 0.00000 -0.01126 0.00999 -0.00127 -0.84182 D20 3.08942 0.00003 0.00881 -0.00953 -0.00073 3.08869 D21 -0.03152 0.00005 0.00911 -0.01018 -0.00106 -0.03259 D22 0.97629 0.00004 0.00797 -0.00832 -0.00035 0.97594 D23 -2.14465 0.00006 0.00828 -0.00897 -0.00069 -2.14534 D24 -1.02187 -0.00002 0.00805 -0.00850 -0.00045 -1.02233 D25 2.14037 0.00000 0.00835 -0.00914 -0.00079 2.13958 D26 -0.03999 -0.00002 -0.00152 0.00186 0.00034 -0.03964 D27 3.11984 -0.00007 -0.00119 0.00084 -0.00035 3.11949 D28 3.12315 0.00000 -0.00121 0.00120 0.00000 3.12315 D29 -0.00020 -0.00005 -0.00088 0.00018 -0.00070 -0.00090 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.092293 0.001800 NO RMS Displacement 0.018761 0.001200 NO Predicted change in Energy=-1.266480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481629 -2.149440 2.182582 2 1 0 -2.185643 -3.087982 1.757567 3 1 0 -2.929551 -2.189677 3.157322 4 6 0 -2.331464 -1.005990 1.548874 5 1 0 -2.668109 -0.099837 2.024140 6 6 0 -1.698706 -0.791238 0.189167 7 1 0 -0.878118 -0.089593 0.320084 8 1 0 -2.413978 -0.297897 -0.463117 9 6 0 -1.144923 -2.044312 -0.513009 10 1 0 -0.474654 -1.717409 -1.304639 11 1 0 -0.532340 -2.608611 0.184779 12 6 0 -2.165719 -2.970475 -1.141023 13 1 0 -1.734263 -3.806633 -1.665515 14 6 0 -3.474999 -2.838304 -1.122459 15 1 0 -3.967431 -2.038757 -0.605151 16 1 0 -4.111907 -3.545570 -1.619028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071964 0.000000 3 H 1.073486 1.821995 0.000000 4 C 1.315908 2.097501 2.084690 0.000000 5 H 2.064159 3.038560 2.391629 1.077181 0.000000 6 C 2.536018 2.823477 3.504364 1.515027 2.187442 7 H 3.206730 3.572999 4.082726 2.112327 2.471433 8 H 3.229939 3.573254 4.117308 2.134552 2.508038 9 C 3.010655 2.707002 4.083792 2.595641 3.540932 10 H 4.046642 3.766040 5.114553 3.477988 4.302157 11 H 2.828742 2.331710 3.841632 2.768754 3.773420 12 C 3.438058 2.901039 4.434959 3.334999 4.302466 13 H 4.255901 3.526711 5.225229 4.304945 5.312811 14 C 3.519178 3.165332 4.362884 3.435268 4.248689 15 H 3.160903 3.139757 3.905915 2.895310 3.515795 16 H 4.365687 3.914239 5.103914 4.433402 5.218266 6 7 8 9 10 6 C 0.000000 7 H 1.087570 0.000000 8 H 1.086495 1.736565 0.000000 9 C 1.539454 2.141531 2.159387 0.000000 10 H 2.141857 2.335015 2.546399 1.087568 0.000000 11 H 2.159461 2.546237 3.049546 1.086554 1.736645 12 C 2.595493 3.477389 2.768368 1.514664 2.111077 13 H 3.540299 4.300230 3.770810 2.186634 2.466111 14 C 3.010990 4.047238 2.830930 2.535963 3.208063 15 H 2.708203 3.768177 2.337517 2.824017 3.576596 16 H 4.084049 5.114815 3.842718 3.504290 4.082967 11 12 13 14 15 11 H 0.000000 12 C 2.134626 0.000000 13 H 2.510670 1.077222 0.000000 14 C 3.228138 1.316065 2.064640 0.000000 15 H 3.570515 2.097957 3.039210 1.072087 0.000000 16 H 4.116420 2.084915 2.392385 1.073526 1.821896 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 -1.664694 -0.992418 0.574821 2 1 0 -0.886364 -1.119033 1.300960 3 1 0 -2.475875 -1.694013 0.620873 4 6 0 -1.631657 -0.048913 -0.341870 5 1 0 -2.436664 0.011768 -1.055033 6 6 0 -0.572546 1.020581 -0.514417 7 1 0 -1.072710 1.984737 -0.459212 8 1 0 -0.158810 0.954292 -1.516864 9 6 0 0.573446 1.020296 0.513505 10 1 0 1.074297 1.984119 0.458751 11 1 0 0.159718 0.953728 1.516000 12 6 0 1.632849 -0.048272 0.340199 13 1 0 2.442225 0.018573 1.047907 14 6 0 1.662340 -0.996352 -0.572107 15 1 0 0.880843 -1.127424 -1.294224 16 1 0 2.474913 -1.696277 -0.619945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2998823 2.5915254 2.1650400 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 223.7391705647 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) = -231.687714257 A.U. after 10 cycles Convg = 0.2469D-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 -0.000146106 0.000106433 -0.000162185 2 1 0.000045824 0.000009190 0.000033967 3 1 0.000045744 -0.000017418 0.000080144 4 6 -0.000078511 -0.000103354 -0.000085546 5 1 0.000105492 0.000007649 -0.000019942 6 6 0.000064656 -0.000094404 0.000144301 7 1 0.000007101 0.000061870 0.000094670 8 1 0.000031424 -0.000041712 -0.000026840 9 6 -0.000046373 0.000117149 -0.000116720 10 1 0.000064809 0.000056435 0.000002147 11 1 -0.000011719 0.000045852 -0.000039237 12 6 -0.000354252 -0.000025468 0.000076318 13 1 -0.000081449 0.000003796 0.000060715 14 6 0.000246291 -0.000026579 0.000001819 15 1 0.000112132 -0.000084546 0.000001438 16 1 -0.000005064 -0.000014891 -0.000045050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354252 RMS 0.000093922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000364783 RMS 0.000070239 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -9.54D-06 DEPred=-1.27D-05 R= 7.53D-01 SS= 1.41D+00 RLast= 9.07D-02 DXNew= 1.0091D+00 2.7209D-01 Trust test= 7.53D-01 RLast= 9.07D-02 DXMaxT set to 6.00D-01 ITU= 1 0 1 1 1 -1 1 1 1 0 -1 -1 0 -1 -1 1 1 1 0 0 ITU= 0 Eigenvalues --- 0.00176 0.00270 0.00963 0.01985 0.02337 Eigenvalues --- 0.02849 0.03405 0.03442 0.04022 0.04618 Eigenvalues --- 0.05153 0.05196 0.05297 0.09861 0.10144 Eigenvalues --- 0.13076 0.14831 0.15071 0.15626 0.15872 Eigenvalues --- 0.15970 0.16043 0.16070 0.20576 0.21944 Eigenvalues --- 0.24199 0.26485 0.28473 0.30540 0.31370 Eigenvalues --- 0.36781 0.37085 0.37135 0.37205 0.37236 Eigenvalues --- 0.37271 0.37301 0.37647 0.38237 0.51304 Eigenvalues --- 0.55004 0.69529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-8.43420676D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.49095 0.21832 0.21496 0.07577 Iteration 1 RMS(Cart)= 0.00369831 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02572 -0.00001 0.00014 -0.00019 -0.00005 2.02567 R2 2.02859 0.00005 0.00005 0.00007 0.00012 2.02872 R3 2.48671 -0.00010 -0.00018 0.00006 -0.00013 2.48658 R4 2.03558 -0.00004 0.00015 -0.00022 -0.00008 2.03550 R5 2.86299 -0.00013 -0.00071 0.00031 -0.00040 2.86258 R6 2.05521 0.00006 0.00038 -0.00022 0.00016 2.05537 R7 2.05318 -0.00002 0.00013 -0.00007 0.00005 2.05323 R8 2.90915 -0.00006 -0.00056 0.00023 -0.00033 2.90881 R9 2.05521 0.00006 0.00017 0.00000 0.00017 2.05537 R10 2.05329 -0.00006 0.00007 -0.00014 -0.00008 2.05321 R11 2.86230 0.00011 0.00019 0.00013 0.00033 2.86263 R12 2.03565 -0.00007 -0.00013 -0.00002 -0.00014 2.03551 R13 2.48700 -0.00036 0.00007 -0.00062 -0.00055 2.48645 R14 2.02595 -0.00011 -0.00023 0.00000 -0.00023 2.02572 R15 2.02867 0.00003 -0.00036 0.00030 -0.00006 2.02861 A1 2.02908 -0.00002 0.00024 -0.00026 -0.00001 2.02906 A2 2.13927 0.00000 -0.00041 0.00028 -0.00013 2.13914 A3 2.11468 0.00003 0.00019 -0.00001 0.00018 2.11486 A4 2.07469 0.00002 0.00015 0.00002 0.00018 2.07486 A5 2.21810 0.00007 0.00063 -0.00021 0.00043 2.21853 A6 1.99025 -0.00009 -0.00082 0.00018 -0.00063 1.98962 A7 1.87396 -0.00006 -0.00068 -0.00009 -0.00077 1.87319 A8 1.90521 -0.00003 0.00022 -0.00002 0.00020 1.90541 A9 2.03110 0.00009 0.00056 0.00017 0.00072 2.03182 A10 1.85048 0.00002 -0.00047 0.00049 0.00002 1.85050 A11 1.88454 0.00003 0.00028 -0.00008 0.00021 1.88475 A12 1.90984 -0.00006 -0.00003 -0.00042 -0.00044 1.90939 A13 1.88498 -0.00005 0.00014 -0.00035 -0.00020 1.88478 A14 1.90988 -0.00001 -0.00050 -0.00002 -0.00052 1.90936 A15 2.03130 0.00004 0.00056 -0.00009 0.00047 2.03177 A16 1.85053 -0.00001 0.00005 -0.00013 -0.00009 1.85044 A17 1.87271 0.00009 0.00007 0.00053 0.00060 1.87331 A18 1.90569 -0.00005 -0.00035 0.00007 -0.00028 1.90541 A19 1.98950 0.00004 0.00025 -0.00020 0.00005 1.98955 A20 2.21832 0.00005 -0.00006 0.00027 0.00021 2.21852 A21 2.07520 -0.00008 -0.00020 -0.00006 -0.00026 2.07494 A22 2.13964 -0.00008 -0.00046 -0.00007 -0.00053 2.13911 A23 2.11477 0.00002 0.00026 -0.00009 0.00017 2.11494 A24 2.02866 0.00006 0.00019 0.00017 0.00036 2.02902 D1 3.12031 0.00007 0.00179 0.00066 0.00245 3.12276 D2 -0.04080 0.00003 -0.00016 0.00067 0.00051 -0.04030 D3 -0.00132 -0.00005 -0.00005 -0.00029 -0.00033 -0.00165 D4 3.12075 -0.00008 -0.00200 -0.00028 -0.00227 3.11847 D5 -2.13746 -0.00004 -0.00268 -0.00074 -0.00342 -2.14088 D6 2.14711 -0.00002 -0.00188 -0.00126 -0.00314 2.14397 D7 -0.02445 0.00002 -0.00246 -0.00080 -0.00326 -0.02771 D8 0.98541 -0.00007 -0.00454 -0.00074 -0.00527 0.98014 D9 -1.01320 -0.00005 -0.00374 -0.00125 -0.00499 -1.01820 D10 3.09842 -0.00002 -0.00432 -0.00079 -0.00511 3.09331 D11 -2.84959 0.00000 -0.00392 0.00024 -0.00368 -2.85327 D12 -0.84265 -0.00004 -0.00404 -0.00012 -0.00416 -0.84681 D13 1.32737 -0.00010 -0.00450 -0.00011 -0.00461 1.32276 D14 -0.74222 0.00001 -0.00421 0.00018 -0.00403 -0.74625 D15 1.26472 -0.00004 -0.00434 -0.00018 -0.00452 1.26021 D16 -2.84843 -0.00009 -0.00479 -0.00017 -0.00497 -2.85340 D17 1.26440 0.00001 -0.00463 0.00050 -0.00413 1.26027 D18 -3.01184 -0.00003 -0.00475 0.00014 -0.00461 -3.01646 D19 -0.84182 -0.00008 -0.00521 0.00014 -0.00506 -0.84688 D20 3.08869 0.00002 0.00513 -0.00091 0.00423 3.09292 D21 -0.03259 0.00000 0.00548 -0.00096 0.00452 -0.02807 D22 0.97594 0.00000 0.00452 -0.00080 0.00372 0.97966 D23 -2.14534 -0.00002 0.00487 -0.00085 0.00402 -2.14132 D24 -1.02233 -0.00001 0.00460 -0.00095 0.00365 -1.01868 D25 2.13958 -0.00003 0.00495 -0.00101 0.00394 2.14353 D26 -0.03964 -0.00003 -0.00112 -0.00002 -0.00115 -0.04079 D27 3.11949 -0.00002 -0.00053 -0.00042 -0.00095 3.11854 D28 3.12315 -0.00005 -0.00076 -0.00008 -0.00084 3.12231 D29 -0.00090 -0.00003 -0.00017 -0.00048 -0.00065 -0.00155 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.013432 0.001800 NO RMS Displacement 0.003699 0.001200 NO Predicted change in Energy=-1.977351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485646 -2.150330 2.180000 2 1 0 -2.192751 -3.089016 1.753236 3 1 0 -2.931788 -2.190744 3.155622 4 6 0 -2.331231 -1.006284 1.548533 5 1 0 -2.662732 -0.099531 2.026171 6 6 0 -1.697936 -0.790665 0.189449 7 1 0 -0.877156 -0.089444 0.322133 8 1 0 -2.412489 -0.296123 -0.462761 9 6 0 -1.144444 -2.042650 -0.514510 10 1 0 -0.476775 -1.714383 -1.307892 11 1 0 -0.528913 -2.605648 0.181672 12 6 0 -2.165373 -2.971206 -1.139182 13 1 0 -1.733984 -3.808671 -1.661483 14 6 0 -3.474422 -2.839649 -1.120532 15 1 0 -3.966532 -2.039189 -0.604585 16 1 0 -4.111262 -3.548194 -1.615296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071936 0.000000 3 H 1.073552 1.822020 0.000000 4 C 1.315840 2.097344 2.084790 0.000000 5 H 2.064170 3.038486 2.391908 1.077141 0.000000 6 C 2.536034 2.823595 3.504396 1.514814 2.186789 7 H 3.207205 3.574393 4.082357 2.111631 2.468224 8 H 3.229183 3.571999 4.117275 2.134533 2.509194 9 C 3.011777 2.708597 4.084899 2.595893 3.540618 10 H 4.048581 3.768912 5.116344 3.478444 4.301411 11 H 2.833626 2.339191 3.845820 2.770311 3.773060 12 C 3.434150 2.894946 4.431914 3.333502 4.302714 13 H 4.251128 3.519755 5.220817 4.302822 5.312164 14 C 3.513738 3.156486 4.359016 3.433951 4.250745 15 H 3.155835 3.131734 3.902925 2.894308 3.518955 16 H 4.359005 3.903657 5.098577 4.431662 5.220326 6 7 8 9 10 6 C 0.000000 7 H 1.087657 0.000000 8 H 1.086524 1.736670 0.000000 9 C 1.539279 2.141595 2.158929 0.000000 10 H 2.141616 2.336175 2.544150 1.087657 0.000000 11 H 2.158898 2.544069 3.049108 1.086514 1.736628 12 C 2.595865 3.478433 2.770321 1.514836 2.111737 13 H 3.540566 4.301341 3.772969 2.186764 2.468126 14 C 3.011691 4.048543 2.833706 2.535994 3.207369 15 H 2.708473 3.768893 2.339538 2.823527 3.574709 16 H 4.084753 5.116251 3.845794 3.504341 4.082507 11 12 13 14 15 11 H 0.000000 12 C 2.134547 0.000000 13 H 2.509319 1.077146 0.000000 14 C 3.229011 1.315774 2.064159 0.000000 15 H 3.571596 2.097289 3.038481 1.071966 0.000000 16 H 4.117124 2.084726 2.391952 1.073496 1.821972 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 -1.660862 -0.995919 0.573116 2 1 0 -0.879806 -1.124894 1.295864 3 1 0 -2.472652 -1.696792 0.620935 4 6 0 -1.631716 -0.048691 -0.339762 5 1 0 -2.440343 0.015946 -1.048407 6 6 0 -0.574071 1.021909 -0.512575 7 1 0 -1.075815 1.985198 -0.454906 8 1 0 -0.162129 0.957865 -1.515938 9 6 0 0.574204 1.021905 0.512531 10 1 0 1.075885 1.985234 0.454984 11 1 0 0.162236 0.957788 1.515868 12 6 0 1.631818 -0.048745 0.339640 13 1 0 2.440636 0.016130 1.048051 14 6 0 1.660700 -0.996118 -0.573000 15 1 0 0.879182 -1.125495 -1.295220 16 1 0 2.472372 -1.697034 -0.620929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2948508 2.5961527 2.1655387 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 223.7651301827 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) = -231.687716141 A.U. after 9 cycles Convg = 0.4884D-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 0.000046308 0.000038126 -0.000001503 2 1 -0.000022406 -0.000010656 -0.000012543 3 1 -0.000011937 -0.000003141 0.000001878 4 6 -0.000005398 -0.000036263 0.000003677 5 1 -0.000010393 0.000003262 -0.000006463 6 6 -0.000004510 0.000026663 0.000010309 7 1 -0.000003934 0.000003395 -0.000002183 8 1 0.000003992 0.000001650 0.000006005 9 6 -0.000001831 -0.000023120 0.000003142 10 1 -0.000010766 -0.000005327 -0.000003544 11 1 0.000003723 -0.000007464 -0.000002672 12 6 0.000077761 0.000011558 -0.000006464 13 1 -0.000003874 -0.000005207 0.000002715 14 6 -0.000034945 0.000053431 0.000034491 15 1 0.000004203 -0.000010382 -0.000006044 16 1 -0.000025993 -0.000036525 -0.000020801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077761 RMS 0.000021357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057204 RMS 0.000012348 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -1.88D-06 DEPred=-1.98D-06 R= 9.52D-01 SS= 1.41D+00 RLast= 2.01D-02 DXNew= 1.0091D+00 6.0372D-02 Trust test= 9.52D-01 RLast= 2.01D-02 DXMaxT set to 6.00D-01 ITU= 1 1 0 1 1 1 -1 1 1 1 0 -1 -1 0 -1 -1 1 1 1 0 ITU= 0 0 Eigenvalues --- 0.00168 0.00269 0.00951 0.01978 0.02350 Eigenvalues --- 0.02837 0.03407 0.03655 0.04111 0.04784 Eigenvalues --- 0.05146 0.05202 0.05298 0.09915 0.10161 Eigenvalues --- 0.13146 0.14840 0.15031 0.15628 0.15869 Eigenvalues --- 0.15964 0.16008 0.16066 0.20548 0.21861 Eigenvalues --- 0.24240 0.26563 0.28657 0.30552 0.31613 Eigenvalues --- 0.36714 0.37073 0.37138 0.37221 0.37229 Eigenvalues --- 0.37282 0.37327 0.37669 0.38415 0.50847 Eigenvalues --- 0.54902 0.70942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.13608332D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85393 0.06235 0.04268 0.03215 0.00889 Iteration 1 RMS(Cart)= 0.00039202 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02567 0.00001 0.00003 -0.00001 0.00003 2.02569 R2 2.02872 0.00001 -0.00001 0.00003 0.00002 2.02874 R3 2.48658 -0.00003 -0.00001 -0.00004 -0.00005 2.48653 R4 2.03550 0.00000 0.00004 -0.00002 0.00002 2.03552 R5 2.86258 -0.00001 -0.00005 0.00002 -0.00003 2.86255 R6 2.05537 0.00000 0.00003 -0.00002 0.00001 2.05538 R7 2.05323 -0.00001 0.00001 -0.00003 -0.00002 2.05322 R8 2.90881 0.00002 -0.00002 0.00009 0.00007 2.90888 R9 2.05537 -0.00001 0.00000 0.00000 0.00000 2.05537 R10 2.05321 0.00000 0.00002 -0.00002 0.00001 2.05322 R11 2.86263 -0.00002 -0.00002 -0.00004 -0.00006 2.86257 R12 2.03551 0.00000 0.00000 0.00000 0.00001 2.03552 R13 2.48645 0.00006 0.00010 0.00001 0.00011 2.48656 R14 2.02572 -0.00001 0.00000 -0.00003 -0.00004 2.02569 R15 2.02861 0.00005 -0.00004 0.00014 0.00010 2.02871 A1 2.02906 0.00000 0.00005 -0.00007 -0.00002 2.02904 A2 2.13914 0.00000 -0.00005 0.00006 0.00001 2.13916 A3 2.11486 0.00000 0.00000 0.00000 0.00000 2.11486 A4 2.07486 0.00000 0.00000 0.00001 0.00001 2.07487 A5 2.21853 0.00000 0.00002 0.00000 0.00002 2.21855 A6 1.98962 0.00000 -0.00002 -0.00001 -0.00003 1.98959 A7 1.87319 0.00001 0.00002 0.00004 0.00006 1.87325 A8 1.90541 0.00000 -0.00001 -0.00003 -0.00004 1.90537 A9 2.03182 -0.00002 -0.00004 -0.00001 -0.00005 2.03178 A10 1.85050 -0.00001 -0.00008 0.00004 -0.00004 1.85046 A11 1.88475 0.00001 0.00002 0.00004 0.00006 1.88481 A12 1.90939 0.00001 0.00008 -0.00006 0.00001 1.90940 A13 1.88478 0.00000 0.00006 -0.00005 0.00001 1.88479 A14 1.90936 0.00001 0.00000 0.00006 0.00006 1.90942 A15 2.03177 0.00000 0.00003 0.00000 0.00003 2.03180 A16 1.85044 0.00000 0.00003 -0.00001 0.00002 1.85046 A17 1.87331 0.00000 -0.00010 0.00003 -0.00007 1.87323 A18 1.90541 0.00000 -0.00001 -0.00004 -0.00005 1.90536 A19 1.98955 0.00001 0.00003 0.00000 0.00003 1.98958 A20 2.21852 0.00000 -0.00004 0.00007 0.00003 2.21855 A21 2.07494 0.00000 0.00000 -0.00006 -0.00006 2.07488 A22 2.13911 0.00001 0.00002 0.00002 0.00004 2.13915 A23 2.11494 -0.00001 0.00001 -0.00007 -0.00006 2.11488 A24 2.02902 0.00000 -0.00003 0.00004 0.00002 2.02904 D1 3.12276 -0.00003 -0.00010 -0.00057 -0.00066 3.12210 D2 -0.04030 -0.00002 -0.00006 -0.00057 -0.00063 -0.04092 D3 -0.00165 0.00001 0.00002 0.00016 0.00018 -0.00148 D4 3.11847 0.00001 0.00006 0.00016 0.00021 3.11869 D5 -2.14088 -0.00001 -0.00032 0.00043 0.00011 -2.14077 D6 2.14397 0.00000 -0.00024 0.00039 0.00014 2.14411 D7 -0.02771 0.00000 -0.00031 0.00051 0.00020 -0.02751 D8 0.98014 0.00000 -0.00029 0.00043 0.00014 0.98028 D9 -1.01820 0.00000 -0.00021 0.00039 0.00018 -1.01802 D10 3.09331 0.00000 -0.00028 0.00051 0.00023 3.09354 D11 -2.85327 -0.00001 -0.00003 -0.00058 -0.00060 -2.85387 D12 -0.84681 0.00000 0.00004 -0.00058 -0.00054 -0.84735 D13 1.32276 -0.00001 0.00004 -0.00058 -0.00054 1.32222 D14 -0.74625 -0.00001 -0.00001 -0.00050 -0.00051 -0.74676 D15 1.26021 0.00000 0.00005 -0.00050 -0.00045 1.25976 D16 -2.85340 0.00000 0.00005 -0.00050 -0.00045 -2.85385 D17 1.26027 0.00000 -0.00005 -0.00047 -0.00052 1.25975 D18 -3.01646 0.00000 0.00001 -0.00047 -0.00046 -3.01691 D19 -0.84688 0.00000 0.00001 -0.00047 -0.00046 -0.84734 D20 3.09292 0.00000 0.00009 0.00060 0.00069 3.09361 D21 -0.02807 0.00000 0.00010 0.00044 0.00054 -0.02753 D22 0.97966 0.00000 0.00007 0.00064 0.00071 0.98037 D23 -2.14132 0.00000 0.00008 0.00047 0.00055 -2.14077 D24 -1.01868 0.00001 0.00010 0.00066 0.00075 -1.01792 D25 2.14353 0.00000 0.00011 0.00049 0.00060 2.14412 D26 -0.04079 0.00000 0.00003 0.00005 0.00008 -0.04071 D27 3.11854 0.00001 0.00008 0.00006 0.00015 3.11868 D28 3.12231 0.00000 0.00004 -0.00012 -0.00009 3.12222 D29 -0.00155 0.00000 0.00009 -0.00011 -0.00002 -0.00157 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001396 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-3.838528D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0865 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.072 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2567 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5639 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1727 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8809 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1122 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9968 -DE/DX = 0.0 ! ! A7 A(4,6,7) 107.3258 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.172 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.415 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0256 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.9881 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4001 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9897 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3982 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4116 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0225 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3325 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1722 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9927 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1121 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8851 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5618 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1769 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2541 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.921 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.3088 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0948 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.6754 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -122.6634 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8403 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5878 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 56.1579 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -58.3384 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2335 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -163.4802 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -48.5188 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.7887 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -42.7569 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 72.2046 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -163.4879 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 72.2083 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -172.8302 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -48.5227 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.211 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.6081 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1304 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.6887 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.3659 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.815 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -2.3372 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.679 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.895 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485646 -2.150330 2.180000 2 1 0 -2.192751 -3.089016 1.753236 3 1 0 -2.931788 -2.190744 3.155622 4 6 0 -2.331231 -1.006284 1.548533 5 1 0 -2.662732 -0.099531 2.026171 6 6 0 -1.697936 -0.790665 0.189449 7 1 0 -0.877156 -0.089444 0.322133 8 1 0 -2.412489 -0.296123 -0.462761 9 6 0 -1.144444 -2.042650 -0.514510 10 1 0 -0.476775 -1.714383 -1.307892 11 1 0 -0.528913 -2.605648 0.181672 12 6 0 -2.165373 -2.971206 -1.139182 13 1 0 -1.733984 -3.808671 -1.661483 14 6 0 -3.474422 -2.839649 -1.120532 15 1 0 -3.966532 -2.039189 -0.604585 16 1 0 -4.111262 -3.548194 -1.615296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071936 0.000000 3 H 1.073552 1.822020 0.000000 4 C 1.315840 2.097344 2.084790 0.000000 5 H 2.064170 3.038486 2.391908 1.077141 0.000000 6 C 2.536034 2.823595 3.504396 1.514814 2.186789 7 H 3.207205 3.574393 4.082357 2.111631 2.468224 8 H 3.229183 3.571999 4.117275 2.134533 2.509194 9 C 3.011777 2.708597 4.084899 2.595893 3.540618 10 H 4.048581 3.768912 5.116344 3.478444 4.301411 11 H 2.833626 2.339191 3.845820 2.770311 3.773060 12 C 3.434150 2.894946 4.431914 3.333502 4.302714 13 H 4.251128 3.519755 5.220817 4.302822 5.312164 14 C 3.513738 3.156486 4.359016 3.433951 4.250745 15 H 3.155835 3.131734 3.902925 2.894308 3.518955 16 H 4.359005 3.903657 5.098577 4.431662 5.220326 6 7 8 9 10 6 C 0.000000 7 H 1.087657 0.000000 8 H 1.086524 1.736670 0.000000 9 C 1.539279 2.141595 2.158929 0.000000 10 H 2.141616 2.336175 2.544150 1.087657 0.000000 11 H 2.158898 2.544069 3.049108 1.086514 1.736628 12 C 2.595865 3.478433 2.770321 1.514836 2.111737 13 H 3.540566 4.301341 3.772969 2.186764 2.468126 14 C 3.011691 4.048543 2.833706 2.535994 3.207369 15 H 2.708473 3.768893 2.339538 2.823527 3.574709 16 H 4.084753 5.116251 3.845794 3.504341 4.082507 11 12 13 14 15 11 H 0.000000 12 C 2.134547 0.000000 13 H 2.509319 1.077146 0.000000 14 C 3.229011 1.315774 2.064159 0.000000 15 H 3.571596 2.097289 3.038481 1.071966 0.000000 16 H 4.117124 2.084726 2.391952 1.073496 1.821972 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 -1.660862 -0.995919 0.573116 2 1 0 -0.879806 -1.124894 1.295864 3 1 0 -2.472652 -1.696792 0.620935 4 6 0 -1.631716 -0.048691 -0.339762 5 1 0 -2.440343 0.015946 -1.048407 6 6 0 -0.574071 1.021909 -0.512575 7 1 0 -1.075815 1.985198 -0.454906 8 1 0 -0.162129 0.957865 -1.515938 9 6 0 0.574204 1.021905 0.512531 10 1 0 1.075885 1.985234 0.454984 11 1 0 0.162236 0.957788 1.515868 12 6 0 1.631818 -0.048745 0.339640 13 1 0 2.440636 0.016130 1.048051 14 6 0 1.660700 -0.996118 -0.573000 15 1 0 0.879182 -1.125495 -1.295220 16 1 0 2.472372 -1.697034 -0.620929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2948508 2.5961527 2.1655387 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15247 -1.09939 -1.04289 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76332 -0.72000 -0.65809 -0.64876 -0.59782 Alpha occ. eigenvalues -- -0.58973 -0.54561 -0.53763 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34768 Alpha virt. eigenvalues -- 0.19446 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32281 0.34369 0.36164 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39063 0.39235 0.40769 0.51503 0.52369 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85308 0.90948 0.91949 Alpha virt. eigenvalues -- 0.94940 0.99228 1.03980 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09172 1.09405 1.11295 1.11755 1.15048 Alpha virt. eigenvalues -- 1.19444 1.21595 1.33702 1.33742 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40893 1.42914 1.43969 Alpha virt. eigenvalues -- 1.44887 1.48456 1.51481 1.63182 1.65934 Alpha virt. eigenvalues -- 1.70903 1.78138 1.99485 2.04427 2.26753 Alpha virt. eigenvalues -- 2.65529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202855 0.396644 0.397004 0.548274 -0.044977 -0.069814 2 H 0.396644 0.455063 -0.021468 -0.049626 0.002265 -0.002900 3 H 0.397004 -0.021468 0.468715 -0.052359 -0.002727 0.002537 4 C 0.548274 -0.049626 -0.052359 5.255880 0.403811 0.268264 5 H -0.044977 0.002265 -0.002727 0.403811 0.465887 -0.042420 6 C -0.069814 -0.002900 0.002537 0.268264 -0.042420 5.429664 7 H 0.001056 0.000025 -0.000058 -0.050672 -0.000822 0.390264 8 H 0.000875 0.000042 -0.000053 -0.048608 -0.000361 0.382913 9 C -0.003164 -0.001315 0.000014 -0.072119 0.002273 0.257354 10 H -0.000034 0.000093 0.000000 0.003273 -0.000028 -0.041966 11 H 0.002149 0.000038 -0.000044 -0.002280 0.000023 -0.042182 12 C -0.001528 0.001304 0.000007 0.003949 -0.000068 -0.072131 13 H 0.000024 0.000027 0.000000 -0.000068 0.000000 0.002273 14 C -0.002595 0.001268 0.000034 -0.001533 0.000024 -0.003162 15 H 0.001271 0.000022 0.000010 0.001307 0.000027 -0.001319 16 H 0.000034 0.000010 0.000000 0.000007 0.000000 0.000014 7 8 9 10 11 12 1 C 0.001056 0.000875 -0.003164 -0.000034 0.002149 -0.001528 2 H 0.000025 0.000042 -0.001315 0.000093 0.000038 0.001304 3 H -0.000058 -0.000053 0.000014 0.000000 -0.000044 0.000007 4 C -0.050672 -0.048608 -0.072119 0.003273 -0.002280 0.003949 5 H -0.000822 -0.000361 0.002273 -0.000028 0.000023 -0.000068 6 C 0.390264 0.382913 0.257354 -0.041966 -0.042182 -0.072131 7 H 0.506708 -0.028473 -0.041969 -0.003295 -0.001061 0.003273 8 H -0.028473 0.509657 -0.042180 -0.001062 0.003379 -0.002279 9 C -0.041969 -0.042180 5.429625 0.390273 0.382903 0.268289 10 H -0.003295 -0.001062 0.390273 0.506697 -0.028481 -0.050656 11 H -0.001061 0.003379 0.382903 -0.028481 0.509682 -0.048607 12 C 0.003273 -0.002279 0.268289 -0.050656 -0.048607 5.255840 13 H -0.000028 0.000023 -0.042424 -0.000823 -0.000359 0.403812 14 C -0.000034 0.002152 -0.069819 0.001057 0.000873 0.548282 15 H 0.000093 0.000036 -0.002902 0.000025 0.000042 -0.049631 16 H 0.000000 -0.000044 0.002538 -0.000058 -0.000053 -0.052360 13 14 15 16 1 C 0.000024 -0.002595 0.001271 0.000034 2 H 0.000027 0.001268 0.000022 0.000010 3 H 0.000000 0.000034 0.000010 0.000000 4 C -0.000068 -0.001533 0.001307 0.000007 5 H 0.000000 0.000024 0.000027 0.000000 6 C 0.002273 -0.003162 -0.001319 0.000014 7 H -0.000028 -0.000034 0.000093 0.000000 8 H 0.000023 0.002152 0.000036 -0.000044 9 C -0.042424 -0.069819 -0.002902 0.002538 10 H -0.000823 0.001057 0.000025 -0.000058 11 H -0.000359 0.000873 0.000042 -0.000053 12 C 0.403812 0.548282 -0.049631 -0.052360 13 H 0.465897 -0.044976 0.002265 -0.002728 14 C -0.044976 5.202860 0.396640 0.397011 15 H 0.002265 0.396640 0.455062 -0.021468 16 H -0.002728 0.397011 -0.021468 0.468701 Mulliken atomic charges: 1 1 C -0.428075 2 H 0.218508 3 H 0.208386 4 C -0.207501 5 H 0.217093 6 C -0.457391 7 H 0.224991 8 H 0.223983 9 C -0.457377 10 H 0.224985 11 H 0.223978 12 C -0.207497 13 H 0.217085 14 C -0.428083 15 H 0.218520 16 H 0.208395 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001181 4 C 0.009592 6 C -0.008417 9 C -0.008414 12 C 0.009588 14 C -0.001169 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 655.0114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.4559 Z= 0.0002 Tot= 0.4559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6933 YY= -38.4510 ZZ= -38.4979 XY= 0.0006 XZ= 2.1545 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1459 YY= 0.0964 ZZ= 0.0495 XY= 0.0006 XZ= 2.1545 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= 2.3641 ZZZ= 0.0019 XYY= 0.0011 XXY= -5.0005 XXZ= 0.0003 XZZ= -0.0027 YZZ= -0.5498 YYZ= -0.0008 XYZ= 3.3140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.7357 YYYY= -243.1959 ZZZZ= -130.5626 XXXY= 0.0060 XXXZ= 19.6702 YYYX= -0.0025 YYYZ= 0.0042 ZZZX= 5.0505 ZZZY= -0.0020 XXYY= -117.4644 XXZZ= -111.0547 YYZZ= -63.4185 XXYZ= 0.0004 YYXZ= -4.3253 ZZXY= 0.0023 N-N= 2.237651301827D+02 E-N=-9.857881906289D+02 KE= 2.312702414356D+02 1|1|UNPC-CHWS-282|FOpt|RHF|3-21G|C6H10|DK2710|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-2.4856458614,-2.1 503296908,2.1800004413|H,-2.1927511402,-3.0890162251,1.7532359552|H,-2 .931788316,-2.1907436917,3.1556220429|C,-2.3312308616,-1.0062839771,1. 5485327081|H,-2.6627318257,-0.0995305956,2.0261713881|C,-1.6979363832, -0.7906651114,0.1894487373|H,-0.8771559276,-0.0894435999,0.322132754|H ,-2.4124894757,-0.2961231646,-0.4627607637|C,-1.1444436326,-2.04265029 14,-0.5145095616|H,-0.4767746085,-1.7143826015,-1.3078922987|H,-0.5289 132654,-2.6056482863,0.1816721224|C,-2.1653734063,-2.9712057244,-1.139 1823978|H,-1.7339841731,-3.8086707456,-1.661483498|C,-3.4744216201,-2. 8396492212,-1.1205319884|H,-3.9665315211,-2.0391885103,-0.6045852733|H ,-4.1112623615,-3.5481940232,-1.6152958277||Version=EM64W-G09RevC.01|S tate=1-A|HF=-231.6877161|RMSD=4.884e-009|RMSF=2.136e-005|Dipole=0.1386 179,0.0958392,-0.0614067|Quadrupole=-0.1051225,1.0528682,-0.9477457,-0 .3570377,-0.9549701,0.7257102|PG=C01 [X(C6H10)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 16:31:22 2012.