Entering Link 1 = C:\G09W\l1.exe PID= 3420. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Feb-2014 ****************************************** %chk=C:\Users\Zhou\Desktop\Comp\dieneanti1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.3167 -0.3725 -0.4208 H -1.1872 -1.301 0.095 H -0.9269 -0.4586 -1.4135 C -0.565 0.7417 0.331 H -0.6946 1.6701 -0.1848 H -0.9549 0.8278 1.3238 C 0.9342 0.3956 0.3965 H 1.6633 1.1783 0.4227 C -2.8159 -0.0264 -0.4862 H -3.545 -0.8091 -0.5124 C -3.2118 1.2694 -0.5106 H -4.2534 1.5099 -0.5561 H -2.4827 2.0521 -0.4844 C 1.33 -0.9003 0.4208 H 0.6009 -1.683 0.3946 H 2.3717 -1.1407 0.4663 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.0699 estimate D2E/DX2 ! ! R6 R(4,6) 1.0701 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3551 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4706 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4758 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4694 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4703 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4717 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4695 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4704 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4679 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4713 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.47 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.477 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4708 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.9992 estimate D2E/DX2 ! ! A14 A(4,7,14) 119.9986 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0023 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.9992 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.004 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.9968 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0061 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.9968 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.9971 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0023 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.9942 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0035 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9964 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0005 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 59.997 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0021 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.998 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0045 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -59.9968 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 59.9991 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 179.9966 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -29.9987 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 150.0028 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 89.9997 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -89.9988 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -150.0022 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 29.9993 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 150.0012 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -29.9913 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 29.9986 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -149.9939 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -90.0031 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 90.0044 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -0.0075 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 179.9993 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0068 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 179.9962 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -0.0015 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -0.0023 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 180.0 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 -1.316700 -0.372500 -0.420800 2 1 0 -1.187200 -1.301000 0.095000 3 1 0 -0.926900 -0.458600 -1.413500 4 6 0 -0.565000 0.741700 0.331000 5 1 0 -0.694600 1.670100 -0.184800 6 1 0 -0.954900 0.827800 1.323800 7 6 0 0.934200 0.395600 0.396500 8 1 0 1.663300 1.178300 0.422700 9 6 0 -2.815900 -0.026400 -0.486200 10 1 0 -3.545000 -0.809100 -0.512400 11 6 0 -3.211800 1.269400 -0.510600 12 1 0 -4.253400 1.509900 -0.556100 13 1 0 -2.482700 2.052100 -0.484400 14 6 0 1.330000 -0.900300 0.420800 15 1 0 0.600900 -1.683000 0.394600 16 1 0 2.371700 -1.140700 0.466300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070015 0.000000 3 H 1.069958 1.747274 0.000000 4 C 1.540032 2.148360 2.148249 0.000000 5 H 2.148236 3.024629 2.468812 1.069940 0.000000 6 H 2.148313 2.468948 3.024636 1.070087 1.747312 7 C 2.514857 2.733074 2.733030 1.540025 2.148313 8 H 3.463650 3.792053 3.572143 2.272520 2.484072 9 C 1.540020 2.148270 2.148256 2.514825 2.732923 10 H 2.272516 2.483973 2.790928 3.463626 3.791904 11 C 2.509044 3.327569 3.003661 2.827067 2.569631 12 H 3.490837 4.210306 3.959259 3.870578 3.581701 13 H 2.691150 3.641058 3.096345 2.461625 1.852832 14 C 2.826992 2.569631 2.941658 2.509034 3.327569 15 H 2.461601 1.852832 2.665062 2.691196 3.641058 16 H 3.870578 3.581805 3.857418 3.490837 4.210312 6 7 8 9 10 6 H 0.000000 7 C 2.148344 0.000000 8 H 2.791022 1.069997 0.000000 9 C 2.732962 3.875628 4.726588 0.000000 10 H 3.572071 4.726588 5.652483 1.069997 0.000000 11 C 2.941706 4.333090 4.964469 1.355149 2.105039 12 H 3.857381 5.390761 6.006276 2.105115 2.425181 13 H 2.665084 3.898100 4.333090 2.105039 3.052168 14 C 3.003749 1.355214 2.105153 4.332994 4.964353 15 H 3.096457 2.105153 3.052298 3.898032 4.332994 16 H 3.959364 2.105112 2.425179 5.390743 6.006259 11 12 13 14 15 11 C 0.000000 12 H 1.069972 0.000000 13 H 1.069997 1.853240 0.000000 14 C 5.118892 6.159363 4.906397 0.000000 15 H 4.906397 5.887501 4.922621 1.069997 0.000000 16 H 6.159415 7.208532 5.887529 1.070047 1.853365 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 0.299518 0.683289 -0.190550 2 1 0 -0.152505 1.449313 0.404273 3 1 0 0.112405 0.878555 -1.225765 4 6 0 -0.299540 -0.683323 0.190502 5 1 0 0.152554 -1.449231 -0.404283 6 1 0 -0.112352 -0.878588 1.225837 7 6 0 -1.818592 -0.666397 -0.062224 8 1 0 -2.327302 -1.570284 -0.325083 9 6 0 1.818550 0.666343 0.062272 10 1 0 2.327260 1.570230 0.325131 11 6 0 2.511016 -0.493278 -0.048175 12 1 0 3.566417 -0.505077 0.127413 13 1 0 2.002305 -1.397164 -0.311034 14 6 0 -2.510967 0.493359 0.048165 15 1 0 -2.002256 1.397246 0.311025 16 1 0 -3.566439 0.505043 -0.127461 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5927886 1.7897198 1.5769132 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7793184637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.672016889 A.U. after 11 cycles Convg = 0.7420D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17742 -11.17735 -11.16547 -11.16528 -11.15860 Alpha occ. eigenvalues -- -11.15854 -1.10053 -1.03858 -0.95773 -0.88230 Alpha occ. eigenvalues -- -0.76793 -0.73024 -0.67367 -0.62356 -0.61971 Alpha occ. eigenvalues -- -0.57708 -0.56300 -0.52182 -0.49816 -0.48476 Alpha occ. eigenvalues -- -0.45805 -0.35532 -0.35110 Alpha virt. eigenvalues -- 0.17940 0.18295 0.27718 0.28249 0.31439 Alpha virt. eigenvalues -- 0.32221 0.34243 0.35293 0.37360 0.37716 Alpha virt. eigenvalues -- 0.40245 0.43049 0.46296 0.50668 0.52990 Alpha virt. eigenvalues -- 0.57673 0.58724 0.89894 0.90760 0.93410 Alpha virt. eigenvalues -- 0.96880 0.98367 0.98786 1.03221 1.06838 Alpha virt. eigenvalues -- 1.07996 1.09867 1.10366 1.11215 1.12125 Alpha virt. eigenvalues -- 1.20226 1.23012 1.25350 1.32597 1.34473 Alpha virt. eigenvalues -- 1.38282 1.39453 1.40087 1.40992 1.45176 Alpha virt. eigenvalues -- 1.49622 1.49824 1.62470 1.62600 1.69674 Alpha virt. eigenvalues -- 1.78763 1.80521 2.01933 2.03657 2.19864 Alpha virt. eigenvalues -- 2.61268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452260 0.386986 0.384134 0.257034 -0.042030 -0.045538 2 H 0.386986 0.506654 -0.025140 -0.042017 0.003246 -0.002147 3 H 0.384134 -0.025140 0.480136 -0.045538 -0.002147 0.003114 4 C 0.257034 -0.042017 -0.045538 5.452260 0.386982 0.384131 5 H -0.042030 0.003246 -0.002147 0.386982 0.506629 -0.025140 6 H -0.045538 -0.002147 0.003114 0.384131 -0.025140 0.480178 7 C -0.077285 -0.003368 0.001499 0.271538 -0.046770 -0.040939 8 H 0.002067 -0.000006 0.000006 -0.031331 -0.001531 0.000654 9 C 0.271544 -0.046781 -0.040940 -0.077296 -0.003370 0.001498 10 H -0.031330 -0.001532 0.000654 0.002067 -0.000006 0.000006 11 C -0.084457 0.002854 -0.000800 -0.016132 -0.002843 0.001713 12 H 0.002525 -0.000041 -0.000063 0.000225 0.000044 -0.000046 13 H -0.002005 0.000042 0.000194 -0.001767 0.001542 -0.000079 14 C -0.016139 -0.002847 0.001715 -0.084464 0.002854 -0.000800 15 H -0.001767 0.001543 -0.000079 -0.002004 0.000042 0.000193 16 H 0.000225 0.000044 -0.000046 0.002526 -0.000041 -0.000063 7 8 9 10 11 12 1 C -0.077285 0.002067 0.271544 -0.031330 -0.084457 0.002525 2 H -0.003368 -0.000006 -0.046781 -0.001532 0.002854 -0.000041 3 H 0.001499 0.000006 -0.040940 0.000654 -0.000800 -0.000063 4 C 0.271538 -0.031331 -0.077296 0.002067 -0.016132 0.000225 5 H -0.046770 -0.001531 -0.003370 -0.000006 -0.002843 0.000044 6 H -0.040939 0.000654 0.001498 0.000006 0.001713 -0.000046 7 C 5.281407 0.402569 0.005151 -0.000036 0.000196 -0.000001 8 H 0.402569 0.443608 -0.000036 0.000000 0.000003 0.000000 9 C 0.005151 -0.000036 5.281430 0.402572 0.532956 -0.048938 10 H -0.000036 0.000000 0.402572 0.443628 -0.040160 -0.001492 11 C 0.000196 0.000003 0.532956 -0.040160 5.243842 0.394564 12 H -0.000001 0.000000 -0.048938 -0.001492 0.394564 0.459896 13 H 0.000117 0.000001 -0.054073 0.001882 0.400176 -0.018803 14 C 0.532959 -0.040145 0.000196 0.000003 -0.000024 0.000000 15 H -0.054055 0.001880 0.000117 0.000001 -0.000005 0.000000 16 H -0.048952 -0.001491 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.002005 -0.016139 -0.001767 0.000225 2 H 0.000042 -0.002847 0.001543 0.000044 3 H 0.000194 0.001715 -0.000079 -0.000046 4 C -0.001767 -0.084464 -0.002004 0.002526 5 H 0.001542 0.002854 0.000042 -0.000041 6 H -0.000079 -0.000800 0.000193 -0.000063 7 C 0.000117 0.532959 -0.054055 -0.048952 8 H 0.000001 -0.040145 0.001880 -0.001491 9 C -0.054073 0.000196 0.000117 -0.000001 10 H 0.001882 0.000003 0.000001 0.000000 11 C 0.400176 -0.000024 -0.000005 0.000000 12 H -0.018803 0.000000 0.000000 0.000000 13 H 0.462327 -0.000005 0.000000 0.000000 14 C -0.000005 5.243858 0.400174 0.394554 15 H 0.000000 0.400174 0.462284 -0.018796 16 H 0.000000 0.394554 -0.018796 0.459930 Mulliken atomic charges: 1 1 C -0.456222 2 H 0.222510 3 H 0.243303 4 C -0.456212 5 H 0.222537 6 H 0.243264 7 C -0.224030 8 H 0.223750 9 C -0.224030 10 H 0.223741 11 C -0.431884 12 H 0.212129 13 H 0.210450 14 C -0.431888 15 H 0.210471 16 H 0.212112 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009591 4 C 0.009589 7 C -0.000281 9 C -0.000289 11 C -0.009306 14 C -0.009305 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 779.7813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7579 YY= -36.2467 ZZ= -41.9729 XY= 0.4151 XZ= 0.9874 YZ= 1.2947 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2346 YY= 2.7458 ZZ= -2.9804 XY= 0.4151 XZ= 0.9874 YZ= 1.2947 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0031 YYY= 0.0003 ZZZ= -0.0004 XYY= -0.0004 XXY= -0.0020 XXZ= -0.0006 XZZ= 0.0008 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.7853 YYYY= -167.0766 ZZZZ= -60.5375 XXXY= 0.6208 XXXZ= 19.1493 YYYX= 4.9002 YYYZ= 5.7703 ZZZX= 0.6606 ZZZY= -0.7081 XXYY= -160.3925 XXZZ= -172.3823 YYZZ= -39.4877 XXYZ= 6.6324 YYXZ= 1.0749 ZZXY= 0.4031 N-N= 2.187793184637D+02 E-N=-9.756555754374D+02 KE= 2.311652685548D+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 -0.030137608 0.014489578 0.008918365 2 1 -0.003065443 -0.006302355 0.000628671 3 1 0.004924075 -0.003787903 -0.008448253 4 6 0.030097022 -0.014535803 -0.008793399 5 1 0.003071342 0.006355839 -0.000651041 6 1 -0.004887846 0.003781838 0.008358463 7 6 -0.002445511 -0.050819248 0.001273867 8 1 -0.000179100 0.003712936 0.000857173 9 6 0.002420633 0.050752059 -0.001300875 10 1 0.000184006 -0.003722824 -0.000853530 11 6 0.005409614 -0.051678538 -0.000228193 12 1 -0.000818633 0.005022857 -0.000606332 13 1 -0.009295228 0.004149963 -0.000927030 14 6 -0.005336791 0.051753449 0.000244097 15 1 0.009298319 -0.004142349 0.000923456 16 1 0.000761150 -0.005029497 0.000604559 ------------------------------------------------------------------- Cartesian Forces: Max 0.051753449 RMS 0.016820809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039306856 RMS 0.012828883 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. Eigenvalues --- 0.00236 0.00236 0.00237 0.01214 0.01215 Eigenvalues --- 0.02681 0.02681 0.02682 0.02682 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28516 0.28517 0.28517 Eigenvalues --- 0.37219 0.37224 0.37228 0.37231 0.37231 Eigenvalues --- 0.37231 0.37231 0.37234 0.37235 0.37238 Eigenvalues --- 0.53927 0.539401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.84790094D-02 EMin= 2.36404220D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.15236207 RMS(Int)= 0.00442554 Iteration 2 RMS(Cart)= 0.00580007 RMS(Int)= 0.00044262 Iteration 3 RMS(Cart)= 0.00002052 RMS(Int)= 0.00044249 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02204 0.00540 0.00000 0.00987 0.00987 2.03191 R2 2.02193 0.00994 0.00000 0.01816 0.01816 2.04008 R3 2.91024 0.00975 0.00000 0.02261 0.02261 2.93285 R4 2.91022 0.00323 0.00000 0.00748 0.00748 2.91770 R5 2.02189 0.00546 0.00000 0.00997 0.00997 2.03186 R6 2.02217 0.00984 0.00000 0.01799 0.01799 2.04016 R7 2.91022 0.00323 0.00000 0.00748 0.00748 2.91771 R8 2.02200 0.00261 0.00000 0.00478 0.00478 2.02678 R9 2.56098 -0.03931 0.00000 -0.05107 -0.05107 2.50991 R10 2.02200 0.00262 0.00000 0.00479 0.00479 2.02679 R11 2.56086 -0.03924 0.00000 -0.05097 -0.05097 2.50989 R12 2.02195 0.00195 0.00000 0.00357 0.00357 2.02552 R13 2.02200 -0.00332 0.00000 -0.00607 -0.00607 2.01593 R14 2.02200 -0.00333 0.00000 -0.00608 -0.00608 2.01592 R15 2.02210 0.00190 0.00000 0.00347 0.00347 2.02556 A1 1.91062 0.00286 0.00000 -0.01588 -0.01680 1.89382 A2 1.91071 -0.00608 0.00000 -0.01268 -0.01187 1.89884 A3 1.91060 -0.01325 0.00000 -0.04728 -0.04762 1.86299 A4 1.91062 -0.00794 0.00000 -0.01279 -0.01365 1.89696 A5 1.91064 -0.00783 0.00000 -0.01231 -0.01362 1.89703 A6 1.91060 0.03224 0.00000 0.10094 0.10062 2.01123 A7 1.91062 -0.00607 0.00000 -0.01263 -0.01182 1.89880 A8 1.91057 -0.00794 0.00000 -0.01278 -0.01364 1.89693 A9 1.91064 0.03224 0.00000 0.10095 0.10063 2.01126 A10 1.91061 0.00286 0.00000 -0.01589 -0.01681 1.89380 A11 1.91073 -0.01326 0.00000 -0.04735 -0.04769 1.86304 A12 1.91063 -0.00783 0.00000 -0.01230 -0.01361 1.89702 A13 2.09438 -0.02141 0.00000 -0.06452 -0.06457 2.02981 A14 2.09437 0.03750 0.00000 0.10891 0.10886 2.20323 A15 2.09443 -0.01609 0.00000 -0.04439 -0.04444 2.05000 A16 2.09438 -0.02141 0.00000 -0.06452 -0.06457 2.02981 A17 2.09447 0.03747 0.00000 0.10883 0.10878 2.20325 A18 2.09434 -0.01607 0.00000 -0.04431 -0.04436 2.04998 A19 2.09450 -0.00016 0.00000 -0.00061 -0.00062 2.09388 A20 2.09434 0.00984 0.00000 0.03722 0.03720 2.13154 A21 2.09434 -0.00968 0.00000 -0.03661 -0.03663 2.05772 A22 2.09443 0.00982 0.00000 0.03715 0.03714 2.13157 A23 2.09429 -0.00013 0.00000 -0.00050 -0.00051 2.09378 A24 2.09446 -0.00969 0.00000 -0.03665 -0.03667 2.05779 D1 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D2 -1.04721 -0.00508 0.00000 -0.03504 -0.03534 -1.08255 D3 1.04715 0.00021 0.00000 0.00388 0.00374 1.05088 D4 1.04723 0.00508 0.00000 0.03503 0.03534 1.08257 D5 3.14156 0.00000 0.00000 0.00002 0.00002 3.14157 D6 -1.04728 0.00529 0.00000 0.03893 0.03909 -1.00818 D7 -1.04714 -0.00021 0.00000 -0.00387 -0.00372 -1.05087 D8 1.04718 -0.00528 0.00000 -0.03888 -0.03905 1.00814 D9 3.14153 0.00000 0.00000 0.00003 0.00003 3.14157 D10 -0.52358 0.00444 0.00000 0.02508 0.02428 -0.49930 D11 2.61804 0.00574 0.00000 0.04439 0.04351 2.66155 D12 1.57079 -0.00496 0.00000 -0.03086 -0.03062 1.54017 D13 -1.57077 -0.00366 0.00000 -0.01155 -0.01138 -1.58216 D14 -2.61803 0.00025 0.00000 0.00774 0.00842 -2.60961 D15 0.52359 0.00156 0.00000 0.02706 0.02766 0.55124 D16 2.61801 -0.00025 0.00000 -0.00771 -0.00839 2.60963 D17 -0.52345 -0.00156 0.00000 -0.02709 -0.02769 -0.55113 D18 0.52357 -0.00444 0.00000 -0.02507 -0.02427 0.49931 D19 -2.61789 -0.00575 0.00000 -0.04445 -0.04357 -2.66145 D20 -1.57085 0.00497 0.00000 0.03092 0.03068 -1.54017 D21 1.57087 0.00366 0.00000 0.01154 0.01138 1.58225 D22 -0.00013 0.00021 0.00000 0.00460 0.00466 0.00453 D23 3.14158 0.00113 0.00000 0.01515 0.01521 -3.12640 D24 3.14159 -0.00110 0.00000 -0.01478 -0.01484 3.12675 D25 0.00012 -0.00018 0.00000 -0.00423 -0.00429 -0.00417 D26 3.14153 -0.00113 0.00000 -0.01511 -0.01516 3.12636 D27 -0.00003 -0.00021 0.00000 -0.00454 -0.00459 -0.00462 D28 -0.00004 0.00018 0.00000 0.00421 0.00427 0.00423 D29 3.14159 0.00110 0.00000 0.01478 0.01484 -3.12675 Item Value Threshold Converged? Maximum Force 0.039307 0.000450 NO RMS Force 0.012829 0.000300 NO Maximum Displacement 0.491732 0.001800 NO RMS Displacement 0.151412 0.001200 NO Predicted change in Energy=-1.977008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395092 -0.318416 -0.422864 2 1 0 -1.349329 -1.269524 0.076573 3 1 0 -1.016428 -0.439815 -1.426527 4 6 0 -0.486658 0.687555 0.333086 5 1 0 -0.532483 1.638637 -0.166347 6 1 0 -0.865371 0.808952 1.336773 7 6 0 1.005197 0.297440 0.410959 8 1 0 1.707149 1.107675 0.444015 9 6 0 -2.886940 0.071730 -0.500676 10 1 0 -3.588910 -0.738495 -0.533706 11 6 0 -3.374003 1.306363 -0.550731 12 1 0 -4.432383 1.462148 -0.617402 13 1 0 -2.742817 2.166264 -0.536449 14 6 0 1.492269 -0.937205 0.460939 15 1 0 0.861113 -1.797119 0.446628 16 1 0 2.550685 -1.092889 0.527628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075238 0.000000 3 H 1.079566 1.748871 0.000000 4 C 1.551996 2.154103 2.155889 0.000000 5 H 2.154055 3.030453 2.478350 1.075216 0.000000 6 H 2.155895 2.478383 3.036126 1.079606 1.748874 7 C 2.614561 2.847979 2.829641 1.543983 2.120508 8 H 3.522658 3.889492 3.648496 2.236424 2.381264 9 C 1.543981 2.120477 2.148882 2.614528 2.847883 10 H 2.236423 2.381209 2.739344 3.522630 3.889403 11 C 2.563658 3.335866 3.061750 3.082340 2.886588 12 H 3.526101 4.177182 3.992605 4.131848 3.929863 13 H 2.828940 3.757957 3.250278 2.834242 2.302378 14 C 3.082347 2.886668 3.178598 2.563657 3.335876 15 H 2.834263 2.302467 2.979286 2.828955 3.757961 16 H 4.131876 3.929983 4.119408 3.526085 4.177172 6 7 8 9 10 6 H 0.000000 7 C 2.148907 0.000000 8 H 2.739364 1.072525 0.000000 9 C 2.829568 4.003842 4.803257 0.000000 10 H 3.648417 4.803267 5.693200 1.072529 0.000000 11 C 3.178572 4.595668 5.181419 1.328177 2.056190 12 H 4.119349 5.655206 6.240682 2.082134 2.358237 13 H 2.979272 4.293914 4.678047 2.099792 3.025477 14 C 3.061799 1.328188 2.056208 4.595663 5.181427 15 H 3.250341 2.099812 3.025494 4.293936 4.678082 16 H 3.992638 2.082104 2.358182 5.655220 6.240726 11 12 13 14 15 11 C 0.000000 12 H 1.071860 0.000000 13 H 1.066785 1.832203 0.000000 14 C 5.453226 6.482377 5.344367 0.000000 15 H 5.344393 6.306829 5.446390 1.066778 0.000000 16 H 6.482376 7.523467 6.306783 1.071882 1.832254 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 0.383149 0.650045 -0.181188 2 1 0 -0.000978 1.456753 0.416982 3 1 0 0.203885 0.878856 -1.220887 4 6 0 -0.383145 -0.650023 0.181177 5 1 0 0.001033 -1.456693 -0.416971 6 1 0 -0.203841 -0.878826 1.220911 7 6 0 -1.907546 -0.604501 -0.059690 8 1 0 -2.376654 -1.535199 -0.312767 9 6 0 1.907537 0.604481 0.059731 10 1 0 2.376660 1.535168 0.312837 11 6 0 2.686018 -0.467265 -0.037126 12 1 0 3.739749 -0.381387 0.139389 13 1 0 2.300119 -1.427114 -0.297517 14 6 0 -2.686022 0.467269 0.037095 15 1 0 -2.300149 1.427129 0.297452 16 1 0 -3.739766 0.381282 -0.139425 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5389719 1.5842633 1.4297203 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4390571226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.684071060 A.U. after 11 cycles Convg = 0.4576D-08 -V/T = 2.0023 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 -0.009173202 0.005888530 0.004250161 2 1 0.002382051 -0.006414474 0.000444246 3 1 0.001706000 -0.003073336 -0.003350922 4 6 0.009159830 -0.005900929 -0.004211547 5 1 -0.002375004 0.006428957 -0.000450394 6 1 -0.001695471 0.003070738 0.003325917 7 6 -0.006896543 -0.018404657 -0.001287216 8 1 -0.001771975 0.004648733 0.000101953 9 6 0.006885187 0.018389867 0.001272714 10 1 0.001774062 -0.004648515 -0.000099473 11 6 0.006422719 -0.020164532 0.000464955 12 1 -0.000474891 0.003230879 -0.000195869 13 1 0.000579907 0.005027803 0.000747465 14 6 -0.006400078 0.020191556 -0.000456826 15 1 -0.000580498 -0.005031209 -0.000749735 16 1 0.000457909 -0.003239413 0.000194573 ------------------------------------------------------------------- Cartesian Forces: Max 0.020191556 RMS 0.006785330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014325472 RMS 0.004523424 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= -1.21D-02 DEPred=-1.98D-02 R= 6.10D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9980D-01 Trust test= 6.10D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01227 0.01235 Eigenvalues --- 0.02681 0.02682 0.02682 0.02685 0.03735 Eigenvalues --- 0.03800 0.05259 0.05350 0.09603 0.09642 Eigenvalues --- 0.13012 0.13033 0.15337 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.21404 0.22000 Eigenvalues --- 0.22072 0.25963 0.28473 0.28517 0.36149 Eigenvalues --- 0.36799 0.37223 0.37225 0.37230 0.37231 Eigenvalues --- 0.37231 0.37232 0.37234 0.37236 0.44283 Eigenvalues --- 0.51124 0.539341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.75515793D-03 EMin= 2.36404220D-03 Quartic linear search produced a step of -0.05365. Iteration 1 RMS(Cart)= 0.05243901 RMS(Int)= 0.00093995 Iteration 2 RMS(Cart)= 0.00123427 RMS(Int)= 0.00003523 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00003523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03191 0.00598 -0.00053 0.01745 0.01692 2.04883 R2 2.04008 0.00406 -0.00097 0.01469 0.01371 2.05380 R3 2.93285 -0.00649 -0.00121 -0.01563 -0.01684 2.91601 R4 2.91770 -0.01432 -0.00040 -0.04486 -0.04526 2.87244 R5 2.03186 0.00600 -0.00053 0.01751 0.01698 2.04884 R6 2.04016 0.00403 -0.00097 0.01458 0.01362 2.05378 R7 2.91771 -0.01433 -0.00040 -0.04488 -0.04528 2.87242 R8 2.02678 0.00236 -0.00026 0.00709 0.00684 2.03362 R9 2.50991 -0.01351 0.00274 -0.03635 -0.03361 2.47630 R10 2.02679 0.00235 -0.00026 0.00709 0.00683 2.03362 R11 2.50989 -0.01350 0.00273 -0.03630 -0.03356 2.47633 R12 2.02552 0.00095 -0.00019 0.00327 0.00308 2.02860 R13 2.01593 0.00441 0.00033 0.00954 0.00986 2.02580 R14 2.01592 0.00441 0.00033 0.00954 0.00987 2.02579 R15 2.02556 0.00093 -0.00019 0.00321 0.00302 2.02858 A1 1.89382 -0.00291 0.00090 -0.02222 -0.02127 1.87255 A2 1.89884 0.00289 0.00064 0.01485 0.01553 1.91437 A3 1.86299 0.00401 0.00255 0.01600 0.01865 1.88163 A4 1.89696 0.00287 0.00073 0.00221 0.00296 1.89992 A5 1.89703 0.00288 0.00073 0.00265 0.00340 1.90043 A6 2.01123 -0.00959 -0.00540 -0.01453 -0.01989 1.99134 A7 1.89880 0.00289 0.00063 0.01491 0.01558 1.91438 A8 1.89693 0.00287 0.00073 0.00224 0.00298 1.89992 A9 2.01126 -0.00960 -0.00540 -0.01456 -0.01992 1.99135 A10 1.89380 -0.00291 0.00090 -0.02221 -0.02126 1.87254 A11 1.86304 0.00401 0.00256 0.01592 0.01858 1.88162 A12 1.89702 0.00289 0.00073 0.00266 0.00341 1.90043 A13 2.02981 -0.00403 0.00346 -0.03922 -0.03575 1.99406 A14 2.20323 -0.00082 -0.00584 0.02276 0.01692 2.22015 A15 2.05000 0.00486 0.00238 0.01652 0.01890 2.06890 A16 2.02981 -0.00403 0.00346 -0.03922 -0.03576 1.99405 A17 2.20325 -0.00082 -0.00584 0.02273 0.01689 2.22014 A18 2.04998 0.00486 0.00238 0.01656 0.01894 2.06891 A19 2.09388 0.00257 0.00003 0.01464 0.01462 2.10850 A20 2.13154 0.00121 -0.00200 0.01566 0.01362 2.14516 A21 2.05772 -0.00377 0.00197 -0.03013 -0.02822 2.02950 A22 2.13157 0.00120 -0.00199 0.01561 0.01357 2.14514 A23 2.09378 0.00258 0.00003 0.01474 0.01472 2.10850 A24 2.05779 -0.00378 0.00197 -0.03019 -0.02827 2.02952 D1 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D2 -1.08255 -0.00024 0.00190 -0.01697 -0.01505 -1.09760 D3 1.05088 -0.00095 -0.00020 -0.02192 -0.02208 1.02880 D4 1.08257 0.00024 -0.00190 0.01694 0.01502 1.09759 D5 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D6 -1.00818 -0.00071 -0.00210 -0.00494 -0.00702 -1.01520 D7 -1.05087 0.00095 0.00020 0.02191 0.02207 -1.02880 D8 1.00814 0.00071 0.00209 0.00498 0.00705 1.01519 D9 3.14157 0.00000 0.00000 0.00003 0.00002 3.14159 D10 -0.49930 -0.00031 -0.00130 -0.05309 -0.05441 -0.55371 D11 2.66155 -0.00042 -0.00233 -0.05764 -0.05992 2.60163 D12 1.54017 -0.00013 0.00164 -0.06928 -0.06768 1.47249 D13 -1.58216 -0.00024 0.00061 -0.07383 -0.07320 -1.65536 D14 -2.60961 -0.00085 -0.00045 -0.07448 -0.07497 -2.68458 D15 0.55124 -0.00096 -0.00148 -0.07903 -0.08049 0.47076 D16 2.60963 0.00085 0.00045 0.07455 0.07504 2.68467 D17 -0.55113 0.00096 0.00149 0.07898 0.08044 -0.47070 D18 0.49931 0.00031 0.00130 0.05316 0.05448 0.55378 D19 -2.66145 0.00042 0.00234 0.05759 0.05987 -2.60158 D20 -1.54017 0.00013 -0.00165 0.06937 0.06777 -1.47240 D21 1.58225 0.00024 -0.00061 0.07380 0.07317 1.65542 D22 0.00453 0.00071 -0.00025 0.01893 0.01863 0.02316 D23 -3.12640 0.00007 -0.00082 0.00117 0.00030 -3.12609 D24 3.12675 0.00073 0.00080 0.02286 0.02371 -3.13272 D25 -0.00417 0.00009 0.00023 0.00510 0.00538 0.00120 D26 3.12636 -0.00007 0.00081 -0.00112 -0.00025 3.12611 D27 -0.00462 -0.00070 0.00025 -0.01881 -0.01851 -0.02313 D28 0.00423 -0.00010 -0.00023 -0.00517 -0.00544 -0.00122 D29 -3.12675 -0.00073 -0.00080 -0.02286 -0.02370 3.13273 Item Value Threshold Converged? Maximum Force 0.014325 0.000450 NO RMS Force 0.004523 0.000300 NO Maximum Displacement 0.147473 0.001800 NO RMS Displacement 0.052217 0.001200 NO Predicted change in Energy=-2.601286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388444 -0.333690 -0.400352 2 1 0 -1.343942 -1.278861 0.128934 3 1 0 -1.000557 -0.505269 -1.400995 4 6 0 -0.493309 0.702834 0.310607 5 1 0 -0.537803 1.648016 -0.218675 6 1 0 -0.881200 0.874413 1.311236 7 6 0 0.967527 0.295318 0.412369 8 1 0 1.653303 1.121879 0.480130 9 6 0 -2.849284 0.073838 -0.502107 10 1 0 -3.535069 -0.752725 -0.569782 11 6 0 -3.332120 1.291762 -0.528947 12 1 0 -4.388198 1.462693 -0.617598 13 1 0 -2.714212 2.164928 -0.458479 14 6 0 1.450380 -0.922586 0.439148 15 1 0 0.832480 -1.795745 0.368589 16 1 0 2.506449 -1.093504 0.527822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084192 0.000000 3 H 1.086823 1.748440 0.000000 4 C 1.543085 2.164185 2.155550 0.000000 5 H 2.164198 3.055700 2.499732 1.084200 0.000000 6 H 2.155538 2.499712 3.045319 1.086811 1.748432 7 C 2.570363 2.810919 2.793311 1.520021 2.119912 8 H 3.485133 3.856212 3.637199 2.193691 2.359257 9 C 1.520028 2.119920 2.135686 2.570362 2.810928 10 H 2.193694 2.359250 2.678788 3.485117 3.856221 11 C 2.537027 3.315684 3.070176 3.018367 2.833971 12 H 3.503243 4.164244 3.995335 4.075428 3.875439 13 H 2.829157 3.752649 3.309819 2.767964 2.249768 14 C 3.018357 2.833973 3.093117 2.537014 3.315660 15 H 2.767920 2.249759 2.856007 2.829130 3.752605 16 H 4.075416 3.875433 4.045423 3.503222 4.164212 6 7 8 9 10 6 H 0.000000 7 C 2.135674 0.000000 8 H 2.678746 1.076143 0.000000 9 C 2.793294 3.931077 4.726147 0.000000 10 H 3.637146 4.726138 5.615662 1.076145 0.000000 11 C 3.093132 4.512864 5.089355 1.310417 2.054942 12 H 4.045431 5.577400 6.149870 2.076178 2.374488 13 H 2.856090 4.220073 4.587387 2.095903 3.032968 14 C 3.070181 1.310403 2.054920 4.512863 5.089351 15 H 3.309838 2.095877 3.032940 4.220051 4.587364 16 H 3.995323 2.076160 2.374459 5.577393 6.149862 11 12 13 14 15 11 C 0.000000 12 H 1.073489 0.000000 13 H 1.072005 1.822275 0.000000 14 C 5.358438 6.394941 5.261397 0.000000 15 H 5.261384 6.232613 5.380520 1.072001 0.000000 16 H 6.394931 7.441928 6.232614 1.073479 1.822271 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 0.366033 0.661765 -0.152868 2 1 0 -0.022767 1.449437 0.482648 3 1 0 0.161968 0.946519 -1.181681 4 6 0 -0.366038 -0.661752 0.152887 5 1 0 0.022757 -1.449437 -0.482629 6 1 0 -0.161966 -0.946502 1.181687 7 6 0 -1.871021 -0.599992 -0.051264 8 1 0 -2.325557 -1.548603 -0.278461 9 6 0 1.871022 0.599993 0.051288 10 1 0 2.325548 1.548590 0.278571 11 6 0 2.639575 -0.457877 -0.034897 12 1 0 3.699559 -0.381185 0.116532 13 1 0 2.260390 -1.437328 -0.249583 14 6 0 -2.639573 0.457868 0.034856 15 1 0 -2.260375 1.437328 0.249451 16 1 0 -3.699549 0.381161 -0.116551 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5528688 1.6433040 1.4741980 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6258165321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686524503 A.U. after 11 cycles Convg = 0.2883D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001824684 0.003107374 0.000914757 2 1 0.000986592 0.000597181 -0.000085618 3 1 0.000181407 -0.001277280 0.000535052 4 6 0.001826021 -0.003101586 -0.000925614 5 1 -0.000987827 -0.000601741 0.000086888 6 1 -0.000183828 0.001278275 -0.000527029 7 6 -0.003567436 0.009193064 -0.000267379 8 1 0.000340290 0.000230647 0.001223806 9 6 0.003564504 -0.009178277 0.000270902 10 1 -0.000340644 -0.000227616 -0.001224203 11 6 -0.002744076 0.006395150 0.001095331 12 1 0.000150893 0.001021340 -0.000106525 13 1 -0.000101334 0.000836049 -0.000229690 14 6 0.002743594 -0.006408556 -0.001097922 15 1 0.000101121 -0.000840595 0.000230257 16 1 -0.000144596 -0.001023430 0.000106987 ------------------------------------------------------------------- Cartesian Forces: Max 0.009193064 RMS 0.002641789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008668025 RMS 0.001610900 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 1 2 3 DE= -2.45D-03 DEPred=-2.60D-03 R= 9.43D-01 SS= 1.41D+00 RLast= 2.79D-01 DXNew= 8.4853D-01 8.3589D-01 Trust test= 9.43D-01 RLast= 2.79D-01 DXMaxT set to 8.36D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00236 0.00237 0.01259 0.01267 Eigenvalues --- 0.02680 0.02682 0.02682 0.02709 0.03797 Eigenvalues --- 0.03857 0.05216 0.05243 0.09470 0.09540 Eigenvalues --- 0.12925 0.12946 0.14862 0.15999 0.16000 Eigenvalues --- 0.16000 0.16089 0.16190 0.21997 0.22000 Eigenvalues --- 0.22674 0.25723 0.28517 0.28554 0.36111 Eigenvalues --- 0.36853 0.37223 0.37225 0.37231 0.37231 Eigenvalues --- 0.37232 0.37234 0.37234 0.37326 0.41909 Eigenvalues --- 0.53934 0.662831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.32351894D-03 EMin= 2.16940442D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.07784287 RMS(Int)= 0.00278927 Iteration 2 RMS(Cart)= 0.00390564 RMS(Int)= 0.00001806 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00001782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04883 -0.00052 0.00000 0.00177 0.00177 2.05060 R2 2.05380 -0.00023 0.00000 0.00273 0.00273 2.05652 R3 2.91601 -0.00132 0.00000 -0.00472 -0.00472 2.91129 R4 2.87244 -0.00080 0.00000 -0.00811 -0.00811 2.86432 R5 2.04884 -0.00053 0.00000 0.00178 0.00178 2.05062 R6 2.05378 -0.00022 0.00000 0.00272 0.00272 2.05650 R7 2.87242 -0.00080 0.00000 -0.00811 -0.00810 2.86432 R8 2.03362 0.00047 0.00000 0.00247 0.00247 2.03608 R9 2.47630 0.00867 0.00000 0.00637 0.00637 2.48268 R10 2.03362 0.00047 0.00000 0.00246 0.00246 2.03608 R11 2.47633 0.00865 0.00000 0.00635 0.00635 2.48268 R12 2.02860 0.00002 0.00000 0.00075 0.00075 2.02935 R13 2.02580 0.00061 0.00000 0.00236 0.00236 2.02816 R14 2.02579 0.00061 0.00000 0.00237 0.00237 2.02816 R15 2.02858 0.00003 0.00000 0.00076 0.00075 2.02934 A1 1.87255 -0.00037 0.00000 -0.01343 -0.01345 1.85910 A2 1.91437 -0.00055 0.00000 -0.00364 -0.00367 1.91070 A3 1.88163 0.00044 0.00000 0.00329 0.00329 1.88492 A4 1.89992 -0.00010 0.00000 -0.00078 -0.00083 1.89909 A5 1.90043 0.00012 0.00000 0.00358 0.00356 1.90399 A6 1.99134 0.00041 0.00000 0.00956 0.00953 2.00087 A7 1.91438 -0.00056 0.00000 -0.00364 -0.00367 1.91071 A8 1.89992 -0.00010 0.00000 -0.00077 -0.00083 1.89909 A9 1.99135 0.00041 0.00000 0.00956 0.00953 2.00087 A10 1.87254 -0.00037 0.00000 -0.01343 -0.01344 1.85910 A11 1.88162 0.00045 0.00000 0.00328 0.00329 1.88491 A12 1.90043 0.00012 0.00000 0.00358 0.00356 1.90399 A13 1.99406 0.00103 0.00000 -0.00569 -0.00571 1.98835 A14 2.22015 -0.00172 0.00000 0.00411 0.00409 2.22424 A15 2.06890 0.00068 0.00000 0.00144 0.00141 2.07031 A16 1.99405 0.00103 0.00000 -0.00568 -0.00570 1.98835 A17 2.22014 -0.00172 0.00000 0.00410 0.00408 2.22422 A18 2.06891 0.00068 0.00000 0.00143 0.00141 2.07032 A19 2.10850 0.00100 0.00000 0.00768 0.00766 2.11616 A20 2.14516 0.00009 0.00000 0.00561 0.00559 2.15075 A21 2.02950 -0.00109 0.00000 -0.01322 -0.01324 2.01627 A22 2.14514 0.00009 0.00000 0.00561 0.00560 2.15074 A23 2.10850 0.00100 0.00000 0.00770 0.00768 2.11619 A24 2.02952 -0.00109 0.00000 -0.01325 -0.01326 2.01626 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.09760 -0.00081 0.00000 -0.01867 -0.01865 -1.11625 D3 1.02880 -0.00045 0.00000 -0.00813 -0.00811 1.02069 D4 1.09759 0.00081 0.00000 0.01869 0.01867 1.11626 D5 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 -1.01520 0.00036 0.00000 0.01056 0.01056 -1.00464 D7 -1.02880 0.00045 0.00000 0.00814 0.00812 -1.02068 D8 1.01519 -0.00036 0.00000 -0.01053 -0.01053 1.00466 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 -0.55371 -0.00066 0.00000 -0.15218 -0.15215 -0.70586 D11 2.60163 -0.00052 0.00000 -0.13962 -0.13961 2.46202 D12 1.47249 -0.00079 0.00000 -0.16438 -0.16439 1.30810 D13 -1.65536 -0.00065 0.00000 -0.15182 -0.15185 -1.80721 D14 -2.68458 -0.00054 0.00000 -0.15624 -0.15623 -2.84081 D15 0.47076 -0.00041 0.00000 -0.14368 -0.14368 0.32708 D16 2.68467 0.00054 0.00000 0.15627 0.15626 2.84093 D17 -0.47070 0.00041 0.00000 0.14372 0.14373 -0.32697 D18 0.55378 0.00066 0.00000 0.15222 0.15220 0.70598 D19 -2.60158 0.00052 0.00000 0.13967 0.13966 -2.46192 D20 -1.47240 0.00079 0.00000 0.16442 0.16443 -1.30797 D21 1.65542 0.00065 0.00000 0.15187 0.15190 1.80732 D22 0.02316 -0.00013 0.00000 0.00199 0.00200 0.02517 D23 -3.12609 0.00019 0.00000 0.01162 0.01163 -3.11446 D24 -3.13272 -0.00027 0.00000 -0.01108 -0.01109 3.13937 D25 0.00120 0.00005 0.00000 -0.00145 -0.00146 -0.00026 D26 3.12611 -0.00019 0.00000 -0.01162 -0.01164 3.11447 D27 -0.02313 0.00013 0.00000 -0.00200 -0.00202 -0.02515 D28 -0.00122 -0.00005 0.00000 0.00146 0.00147 0.00025 D29 3.13273 0.00027 0.00000 0.01108 0.01109 -3.13937 Item Value Threshold Converged? Maximum Force 0.008668 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.232056 0.001800 NO RMS Displacement 0.077734 0.001200 NO Predicted change in Energy=-8.462365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396633 -0.348248 -0.363823 2 1 0 -1.367856 -1.253583 0.233711 3 1 0 -0.998492 -0.610414 -1.342125 4 6 0 -0.485132 0.717400 0.274117 5 1 0 -0.513903 1.622748 -0.323414 6 1 0 -0.883260 0.979558 1.252409 7 6 0 0.964590 0.301183 0.424170 8 1 0 1.640572 1.123883 0.588828 9 6 0 -2.846354 0.067975 -0.513893 10 1 0 -3.522359 -0.754729 -0.678430 11 6 0 -3.333431 1.287921 -0.491634 12 1 0 -4.381949 1.471779 -0.633197 13 1 0 -2.727884 2.160211 -0.335759 14 6 0 1.451704 -0.918745 0.401789 15 1 0 0.846178 -1.791028 0.245790 16 1 0 2.500211 -1.102611 0.543361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085130 0.000000 3 H 1.088266 1.741654 0.000000 4 C 1.540588 2.160002 2.153803 0.000000 5 H 2.160017 3.051706 2.501922 1.085139 0.000000 6 H 2.153794 2.501899 3.045143 1.088250 1.741648 7 C 2.572561 2.809605 2.793654 1.515732 2.119282 8 H 3.507040 3.850855 3.701489 2.186981 2.392240 9 C 1.515735 2.119289 2.135597 2.572564 2.809614 10 H 2.186987 2.392225 2.613660 3.507030 3.850875 11 C 2.538616 3.293760 3.127131 3.004110 2.844318 12 H 3.506732 4.154983 4.035578 4.071547 3.883368 13 H 2.839962 3.718597 3.417592 2.735615 2.278318 14 C 3.004106 2.844343 3.023205 2.538622 3.293739 15 H 2.735589 2.278364 2.705205 2.839965 3.718559 16 H 4.071540 3.883377 4.004777 3.506737 4.154968 6 7 8 9 10 6 H 0.000000 7 C 2.135585 0.000000 8 H 2.613599 1.077449 0.000000 9 C 2.793661 3.931621 4.739561 0.000000 10 H 3.701450 4.739556 5.638348 1.077449 0.000000 11 C 3.023261 4.503924 5.092642 1.313776 2.059856 12 H 4.004824 5.574388 6.155090 2.083975 2.387107 13 H 2.705339 4.203313 4.583911 2.103145 3.040640 14 C 3.127166 1.313776 2.059850 4.503931 5.092649 15 H 3.417658 2.103138 3.040632 4.203309 4.583908 16 H 4.035599 2.083981 2.387116 5.574389 6.155091 11 12 13 14 15 11 C 0.000000 12 H 1.073888 0.000000 13 H 1.073254 1.816134 0.000000 14 C 5.344632 6.388843 5.243368 0.000000 15 H 5.243363 6.225098 5.359516 1.073254 0.000000 16 H 6.388837 7.441499 6.225098 1.073879 1.816120 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 -0.362260 -0.671808 -0.103873 2 1 0 0.010618 -1.398221 0.610824 3 1 0 -0.114780 -1.054756 -1.092016 4 6 0 0.362260 0.671806 0.103929 5 1 0 -0.010615 1.398235 -0.610769 6 1 0 0.114792 1.054748 1.092061 7 6 0 1.869801 0.605591 -0.038835 8 1 0 2.337445 1.565242 -0.184696 9 6 0 -1.869805 -0.605589 0.038874 10 1 0 -2.337445 -1.565223 0.184856 11 6 0 -2.631833 0.462756 -0.024051 12 1 0 -3.699470 0.391643 0.067213 13 1 0 -2.245074 1.453308 -0.169303 14 6 0 2.631836 -0.462757 0.023961 15 1 0 2.245070 -1.453325 0.169089 16 1 0 3.699466 -0.391652 -0.067291 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4735116 1.6532425 1.4753603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7014662430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687703055 A.U. after 12 cycles Convg = 0.5150D-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 0.001632783 0.000866735 0.001305710 2 1 0.000124693 0.000580263 0.000644646 3 1 -0.001052749 -0.000037651 0.000464643 4 6 -0.001628622 -0.000863807 -0.001319707 5 1 -0.000125743 -0.000585713 -0.000641712 6 1 0.001049022 0.000039824 -0.000455476 7 6 -0.000945741 0.004818080 0.002053103 8 1 0.000017323 -0.000644896 0.000479262 9 6 0.000950437 -0.004817005 -0.002049028 10 1 -0.000017666 0.000645405 -0.000479795 11 6 -0.001183377 0.004443409 0.000922410 12 1 0.000115483 -0.000561765 0.000309490 13 1 0.000440893 -0.000690147 0.000110037 14 6 0.001173420 -0.004445631 -0.000925290 15 1 -0.000441186 0.000689566 -0.000109657 16 1 -0.000108970 0.000563331 -0.000308636 ------------------------------------------------------------------- Cartesian Forces: Max 0.004818080 RMS 0.001571648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003218755 RMS 0.000826254 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-8.46D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 5.28D-01 DXNew= 1.4058D+00 1.5839D+00 Trust test= 1.39D+00 RLast= 5.28D-01 DXMaxT set to 1.41D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00236 0.00237 0.01263 0.01424 Eigenvalues --- 0.02682 0.02682 0.02693 0.02811 0.03713 Eigenvalues --- 0.03795 0.05227 0.06046 0.09568 0.09891 Eigenvalues --- 0.12974 0.12999 0.15997 0.16000 0.16000 Eigenvalues --- 0.16064 0.16081 0.17689 0.21978 0.22001 Eigenvalues --- 0.22189 0.25866 0.28517 0.28540 0.36208 Eigenvalues --- 0.36982 0.37223 0.37225 0.37231 0.37231 Eigenvalues --- 0.37232 0.37233 0.37234 0.37751 0.41386 Eigenvalues --- 0.53934 0.684081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.54846637D-04 EMin= 4.82180456D-04 Quartic linear search produced a step of 1.07976. Iteration 1 RMS(Cart)= 0.10373868 RMS(Int)= 0.03825458 Iteration 2 RMS(Cart)= 0.04781134 RMS(Int)= 0.00106128 Iteration 3 RMS(Cart)= 0.00170709 RMS(Int)= 0.00004958 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00004958 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05060 -0.00013 0.00191 0.00119 0.00310 2.05370 R2 2.05652 -0.00079 0.00294 -0.00115 0.00179 2.05831 R3 2.91129 -0.00140 -0.00510 -0.00569 -0.01078 2.90050 R4 2.86432 -0.00044 -0.00876 -0.00305 -0.01181 2.85252 R5 2.05062 -0.00013 0.00192 0.00118 0.00309 2.05371 R6 2.05650 -0.00078 0.00294 -0.00113 0.00180 2.05830 R7 2.86432 -0.00044 -0.00875 -0.00305 -0.01180 2.85252 R8 2.03608 -0.00041 0.00267 -0.00124 0.00142 2.03751 R9 2.48268 0.00322 0.00688 0.00154 0.00842 2.49110 R10 2.03608 -0.00041 0.00266 -0.00124 0.00142 2.03750 R11 2.48268 0.00322 0.00686 0.00156 0.00841 2.49109 R12 2.02935 -0.00025 0.00081 -0.00064 0.00017 2.02953 R13 2.02816 -0.00030 0.00255 -0.00170 0.00085 2.02901 R14 2.02816 -0.00030 0.00256 -0.00170 0.00086 2.02902 R15 2.02934 -0.00024 0.00082 -0.00063 0.00019 2.02952 A1 1.85910 0.00017 -0.01452 0.00357 -0.01098 1.84812 A2 1.91070 -0.00016 -0.00397 -0.00010 -0.00416 1.90653 A3 1.88492 0.00030 0.00355 -0.00108 0.00244 1.88736 A4 1.89909 0.00040 -0.00090 0.00236 0.00141 1.90049 A5 1.90399 -0.00050 0.00385 -0.01103 -0.00724 1.89675 A6 2.00087 -0.00019 0.01029 0.00611 0.01633 2.01721 A7 1.91071 -0.00016 -0.00396 -0.00010 -0.00417 1.90654 A8 1.89909 0.00040 -0.00089 0.00236 0.00141 1.90050 A9 2.00087 -0.00019 0.01029 0.00611 0.01632 2.01720 A10 1.85910 0.00017 -0.01452 0.00358 -0.01097 1.84813 A11 1.88491 0.00030 0.00355 -0.00108 0.00244 1.88735 A12 1.90399 -0.00050 0.00385 -0.01103 -0.00725 1.89675 A13 1.98835 0.00142 -0.00616 0.00334 -0.00296 1.98539 A14 2.22424 -0.00193 0.00441 -0.00133 0.00296 2.22719 A15 2.07031 0.00052 0.00153 -0.00111 0.00028 2.07060 A16 1.98835 0.00142 -0.00615 0.00333 -0.00295 1.98540 A17 2.22422 -0.00193 0.00441 -0.00132 0.00296 2.22718 A18 2.07032 0.00052 0.00152 -0.00112 0.00027 2.07060 A19 2.11616 -0.00016 0.00827 -0.00208 0.00616 2.12233 A20 2.15075 -0.00069 0.00604 -0.00262 0.00339 2.15414 A21 2.01627 0.00086 -0.01429 0.00473 -0.00960 2.00667 A22 2.15074 -0.00069 0.00605 -0.00261 0.00341 2.15414 A23 2.11619 -0.00017 0.00830 -0.00210 0.00617 2.12235 A24 2.01626 0.00086 -0.01432 0.00474 -0.00961 2.00665 D1 -3.14159 0.00000 0.00000 -0.00003 -0.00002 3.14157 D2 -1.11625 0.00034 -0.02014 0.00551 -0.01461 -1.13086 D3 1.02069 -0.00013 -0.00875 -0.00280 -0.01152 1.00917 D4 1.11626 -0.00034 0.02016 -0.00557 0.01457 1.13083 D5 -3.14158 0.00000 0.00002 -0.00003 -0.00001 3.14159 D6 -1.00464 -0.00047 0.01140 -0.00835 0.00308 -1.00156 D7 -1.02068 0.00013 0.00877 0.00274 0.01148 -1.00920 D8 1.00466 0.00047 -0.01137 0.00828 -0.00311 1.00155 D9 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14159 D10 -0.70586 -0.00047 -0.16429 -0.10335 -0.26760 -0.97346 D11 2.46202 -0.00083 -0.15075 -0.14441 -0.29511 2.16691 D12 1.30810 -0.00037 -0.17750 -0.10549 -0.28299 1.02511 D13 -1.80721 -0.00073 -0.16396 -0.14655 -0.31051 -2.11772 D14 -2.84081 -0.00035 -0.16869 -0.10653 -0.27525 -3.11606 D15 0.32708 -0.00072 -0.15514 -0.14759 -0.30277 0.02431 D16 2.84093 0.00035 0.16872 0.10647 0.27523 3.11616 D17 -0.32697 0.00072 0.15519 0.14756 0.30279 -0.02418 D18 0.70598 0.00047 0.16434 0.10329 0.26758 0.97356 D19 -2.46192 0.00083 0.15080 0.14438 0.29514 -2.16678 D20 -1.30797 0.00036 0.17755 0.10542 0.28297 -1.02500 D21 1.80732 0.00073 0.16401 0.14651 0.31053 2.11785 D22 0.02517 -0.00011 0.00216 -0.01537 -0.01321 0.01196 D23 -3.11446 -0.00048 0.01256 -0.03788 -0.02532 -3.13978 D24 3.13937 0.00027 -0.01198 0.02747 0.01549 -3.12833 D25 -0.00026 -0.00009 -0.00158 0.00496 0.00338 0.00312 D26 3.11447 0.00048 -0.01256 0.03785 0.02528 3.13975 D27 -0.02515 0.00011 -0.00218 0.01535 0.01318 -0.01197 D28 0.00025 0.00009 0.00159 -0.00497 -0.00338 -0.00312 D29 -3.13937 -0.00027 0.01198 -0.02746 -0.01548 3.12834 Item Value Threshold Converged? Maximum Force 0.003219 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.435958 0.001800 NO RMS Displacement 0.149937 0.001200 NO Predicted change in Energy=-1.758734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414635 -0.365693 -0.293291 2 1 0 -1.436273 -1.174160 0.432646 3 1 0 -1.006795 -0.796136 -1.206949 4 6 0 -0.467129 0.734859 0.203574 5 1 0 -0.445468 1.543324 -0.522372 6 1 0 -0.874961 1.165309 1.117223 7 6 0 0.954606 0.301067 0.466350 8 1 0 1.600175 1.101663 0.790088 9 6 0 -2.836374 0.068085 -0.556061 10 1 0 -3.481967 -0.732526 -0.879702 11 6 0 -3.344093 1.278314 -0.432405 12 1 0 -4.376593 1.480195 -0.648322 13 1 0 -2.774907 2.127851 -0.105060 14 6 0 1.462360 -0.909143 0.342576 15 1 0 0.893199 -1.758661 0.015122 16 1 0 2.494855 -1.111047 0.558484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086771 0.000000 3 H 1.089213 1.736555 0.000000 4 C 1.534881 2.153154 2.150526 0.000000 5 H 2.153163 3.046059 2.501362 1.086776 0.000000 6 H 2.150526 2.501366 3.044079 1.089205 1.736557 7 C 2.575835 2.809579 2.801941 1.509489 2.116833 8 H 3.523624 3.811450 3.792900 2.179975 2.470277 9 C 1.509487 2.116837 2.125533 2.575840 2.809608 10 H 2.179978 2.470255 2.497522 3.523628 3.811497 11 C 2.538685 3.225325 3.219662 2.996119 2.912104 12 H 3.508068 4.106041 4.104788 4.070032 3.933649 13 H 2.846671 3.603380 3.590276 2.713212 2.437644 14 C 2.996125 2.912116 2.917280 2.538699 3.225296 15 H 2.713223 2.437705 2.455583 2.846692 3.603337 16 H 4.070035 3.933648 3.934142 3.508088 4.106024 6 7 8 9 10 6 H 0.000000 7 C 2.125527 0.000000 8 H 2.497472 1.078202 0.000000 9 C 2.801949 3.933336 4.750091 0.000000 10 H 3.792884 4.750090 5.655141 1.078199 0.000000 11 C 2.917315 4.499065 5.096222 1.318228 2.064598 12 H 3.934174 5.572658 6.159063 2.091612 2.397922 13 H 2.455658 4.192006 4.582105 2.109459 3.046599 14 C 3.219704 1.318234 2.064607 4.499070 5.096226 15 H 3.590351 2.109469 3.046612 4.192012 4.582111 16 H 4.104832 2.091631 2.397953 5.572662 6.159063 11 12 13 14 15 11 C 0.000000 12 H 1.073980 0.000000 13 H 1.073704 1.811075 0.000000 14 C 5.337373 6.386249 5.232412 0.000000 15 H 5.232413 6.221017 5.345505 1.073709 0.000000 16 H 6.386252 7.442292 6.221024 1.073978 1.811063 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 -0.361308 -0.677023 -0.007365 2 1 0 -0.042641 -1.262318 0.851094 3 1 0 -0.042433 -1.237351 -0.885282 4 6 0 0.361305 0.677034 0.007405 5 1 0 0.042659 1.262329 -0.851069 6 1 0 0.042434 1.237367 0.885309 7 6 0 1.869320 0.611076 -0.002448 8 1 0 2.346263 1.577947 -0.016767 9 6 0 -1.869323 -0.611078 0.002496 10 1 0 -2.346267 -1.577944 0.016917 11 6 0 -2.627447 0.467318 -0.003222 12 1 0 -3.699399 0.401671 0.003252 13 1 0 -2.234473 1.466522 -0.005442 14 6 0 2.627450 -0.467325 0.003146 15 1 0 2.234475 -1.466534 0.005253 16 1 0 3.699402 -0.401703 -0.003332 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4314633 1.6597565 1.4750632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7867156005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688817674 A.U. after 12 cycles Convg = 0.4342D-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 0.005328108 -0.003867482 -0.000557289 2 1 -0.000048176 0.000321210 0.000933352 3 1 -0.001430472 0.001095005 0.000286579 4 6 -0.005324249 0.003865649 0.000551381 5 1 0.000047241 -0.000323251 -0.000931131 6 1 0.001427518 -0.001093106 -0.000282801 7 6 0.003250907 -0.002314366 0.000873784 8 1 -0.000383992 -0.001043084 0.000194705 9 6 -0.003244057 0.002310339 -0.000874526 10 1 0.000383549 0.001040752 -0.000195227 11 6 0.000689516 0.000328238 0.001148880 12 1 0.000066955 -0.001718154 -0.000297303 13 1 0.001435357 -0.001363490 -0.000579369 14 6 -0.000697825 -0.000326772 -0.001150783 15 1 -0.001435017 0.001367080 0.000580625 16 1 -0.000065362 0.001721433 0.000299122 ------------------------------------------------------------------- Cartesian Forces: Max 0.005328108 RMS 0.001768603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003356675 RMS 0.001219098 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= -1.11D-03 DEPred=-1.76D-03 R= 6.34D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.3643D+00 3.0149D+00 Trust test= 6.34D-01 RLast= 1.00D+00 DXMaxT set to 2.36D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00236 0.00237 0.01264 0.01428 Eigenvalues --- 0.02680 0.02682 0.02682 0.02908 0.03598 Eigenvalues --- 0.03701 0.05196 0.05967 0.09736 0.10016 Eigenvalues --- 0.12921 0.13108 0.15775 0.16000 0.16000 Eigenvalues --- 0.16000 0.16066 0.16997 0.21461 0.21974 Eigenvalues --- 0.22000 0.26490 0.28351 0.28517 0.35436 Eigenvalues --- 0.36855 0.37217 0.37224 0.37229 0.37231 Eigenvalues --- 0.37231 0.37233 0.37234 0.37484 0.40672 Eigenvalues --- 0.53934 0.708761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.72265897D-04 EMin= 1.82069433D-03 Quartic linear search produced a step of -0.06014. Iteration 1 RMS(Cart)= 0.01324938 RMS(Int)= 0.00009362 Iteration 2 RMS(Cart)= 0.00010798 RMS(Int)= 0.00002413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05370 0.00039 -0.00019 0.00026 0.00007 2.05377 R2 2.05831 -0.00121 -0.00011 -0.00293 -0.00304 2.05528 R3 2.90050 -0.00059 0.00065 -0.00153 -0.00088 2.89962 R4 2.85252 0.00094 0.00071 0.00447 0.00518 2.85770 R5 2.05371 0.00038 -0.00019 0.00025 0.00007 2.05377 R6 2.05830 -0.00120 -0.00011 -0.00291 -0.00302 2.05528 R7 2.85252 0.00094 0.00071 0.00447 0.00518 2.85770 R8 2.03751 -0.00095 -0.00009 -0.00203 -0.00212 2.03539 R9 2.49110 -0.00336 -0.00051 -0.00151 -0.00201 2.48909 R10 2.03750 -0.00094 -0.00009 -0.00203 -0.00211 2.03539 R11 2.49109 -0.00335 -0.00051 -0.00150 -0.00201 2.48908 R12 2.02953 -0.00033 -0.00001 -0.00076 -0.00077 2.02875 R13 2.02901 -0.00049 -0.00005 -0.00146 -0.00151 2.02750 R14 2.02902 -0.00050 -0.00005 -0.00146 -0.00151 2.02750 R15 2.02952 -0.00033 -0.00001 -0.00076 -0.00077 2.02875 A1 1.84812 0.00012 0.00066 0.00684 0.00750 1.85562 A2 1.90653 0.00040 0.00025 -0.00226 -0.00203 1.90451 A3 1.88736 0.00130 -0.00015 0.00256 0.00240 1.88976 A4 1.90049 0.00150 -0.00008 0.00669 0.00658 1.90707 A5 1.89675 0.00010 0.00044 -0.00431 -0.00386 1.89289 A6 2.01721 -0.00317 -0.00098 -0.00825 -0.00924 2.00797 A7 1.90654 0.00040 0.00025 -0.00227 -0.00203 1.90451 A8 1.90050 0.00150 -0.00008 0.00668 0.00657 1.90708 A9 2.01720 -0.00317 -0.00098 -0.00824 -0.00923 2.00797 A10 1.84813 0.00012 0.00066 0.00684 0.00749 1.85562 A11 1.88735 0.00130 -0.00015 0.00257 0.00240 1.88975 A12 1.89675 0.00010 0.00044 -0.00430 -0.00385 1.89289 A13 1.98539 0.00156 0.00018 0.00665 0.00680 1.99220 A14 2.22719 -0.00233 -0.00018 -0.00696 -0.00716 2.22004 A15 2.07060 0.00077 -0.00002 0.00032 0.00027 2.07087 A16 1.98540 0.00155 0.00018 0.00664 0.00680 1.99220 A17 2.22718 -0.00232 -0.00018 -0.00695 -0.00715 2.22003 A18 2.07060 0.00077 -0.00002 0.00032 0.00028 2.07087 A19 2.12233 -0.00103 -0.00037 -0.00465 -0.00508 2.11724 A20 2.15414 -0.00141 -0.00020 -0.00623 -0.00650 2.14765 A21 2.00667 0.00245 0.00058 0.01105 0.01156 2.01823 A22 2.15414 -0.00141 -0.00020 -0.00622 -0.00649 2.14765 A23 2.12235 -0.00104 -0.00037 -0.00467 -0.00511 2.11725 A24 2.00665 0.00245 0.00058 0.01107 0.01158 2.01822 D1 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D2 -1.13086 0.00118 0.00088 0.01056 0.01145 -1.11941 D3 1.00917 0.00024 0.00069 0.00428 0.00496 1.01413 D4 1.13083 -0.00118 -0.00088 -0.01056 -0.01144 1.11939 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D6 -1.00156 -0.00095 -0.00019 -0.00629 -0.00650 -1.00806 D7 -1.00920 -0.00024 -0.00069 -0.00427 -0.00494 -1.01414 D8 1.00155 0.00095 0.00019 0.00629 0.00650 1.00805 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.97346 -0.00059 0.01609 -0.04784 -0.03175 -1.00521 D11 2.16691 -0.00053 0.01775 -0.03438 -0.01663 2.15028 D12 1.02511 0.00028 0.01702 -0.04068 -0.02369 1.00141 D13 -2.11772 0.00034 0.01867 -0.02723 -0.00857 -2.12628 D14 -3.11606 0.00008 0.01655 -0.04112 -0.02456 -3.14062 D15 0.02431 0.00015 0.01821 -0.02767 -0.00944 0.01487 D16 3.11616 -0.00008 -0.01655 0.04107 0.02451 3.14067 D17 -0.02418 -0.00015 -0.01821 0.02757 0.00934 -0.01484 D18 0.97356 0.00059 -0.01609 0.04779 0.03170 1.00526 D19 -2.16678 0.00053 -0.01775 0.03429 0.01653 -2.15024 D20 -1.02500 -0.00028 -0.01702 0.04063 0.02364 -1.00136 D21 2.11785 -0.00034 -0.01868 0.02714 0.00847 2.12632 D22 0.01196 -0.00049 0.00079 -0.01451 -0.01373 -0.00177 D23 -3.13978 -0.00001 0.00152 0.00753 0.00904 -3.13074 D24 -3.12833 -0.00056 -0.00093 -0.02859 -0.02951 3.12535 D25 0.00312 -0.00008 -0.00020 -0.00655 -0.00674 -0.00362 D26 3.13975 0.00001 -0.00152 -0.00749 -0.00900 3.13075 D27 -0.01197 0.00049 -0.00079 0.01452 0.01374 0.00176 D28 -0.00312 0.00008 0.00020 0.00654 0.00673 0.00361 D29 3.12834 0.00056 0.00093 0.02855 0.02947 -3.12538 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.040386 0.001800 NO RMS Displacement 0.013276 0.001200 NO Predicted change in Energy=-1.902495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409429 -0.371250 -0.290068 2 1 0 -1.427047 -1.171873 0.444675 3 1 0 -1.006622 -0.803334 -1.203271 4 6 0 -0.472326 0.740413 0.200309 5 1 0 -0.454699 1.541031 -0.534441 6 1 0 -0.875134 1.172504 1.113507 7 6 0 0.952335 0.307017 0.463656 8 1 0 1.597455 1.098569 0.806248 9 6 0 -2.834089 0.062144 -0.553411 10 1 0 -3.479223 -0.729416 -0.895954 11 6 0 -3.335226 1.273160 -0.422156 12 1 0 -4.365038 1.478046 -0.645898 13 1 0 -2.753559 2.115465 -0.100732 14 6 0 1.453484 -0.903993 0.332374 15 1 0 0.871828 -1.746299 0.010928 16 1 0 2.483292 -1.108884 0.556135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086810 0.000000 3 H 1.087607 1.740203 0.000000 4 C 1.534414 2.151290 2.153756 0.000000 5 H 2.151289 3.043679 2.499600 1.086810 0.000000 6 H 2.153757 2.499610 3.047734 1.087606 1.740204 7 C 2.570229 2.801596 2.801614 1.512232 2.121022 8 H 3.521878 3.799113 3.799555 2.186191 2.490894 9 C 1.512229 2.121024 2.123912 2.570227 2.801600 10 H 2.186191 2.490880 2.492722 3.521877 3.799127 11 C 2.535789 3.220362 3.216266 2.977831 2.895134 12 H 3.504588 4.104048 4.098087 4.051342 3.912435 13 H 2.833070 3.586600 3.575859 2.680562 2.408907 14 C 2.977838 2.895140 2.901803 2.535796 3.220353 15 H 2.680576 2.408927 2.427351 2.833082 3.586591 16 H 4.051351 3.912435 3.920252 3.504596 4.104047 6 7 8 9 10 6 H 0.000000 7 C 2.123916 0.000000 8 H 2.492704 1.077081 0.000000 9 C 2.801610 3.928282 4.749887 0.000000 10 H 3.799541 4.749889 5.657887 1.077080 0.000000 11 C 2.901800 4.483445 5.086334 1.317166 2.062894 12 H 3.920241 5.556697 6.148500 2.087376 2.391670 13 H 2.427350 4.162051 4.559387 2.104170 3.041762 14 C 3.216283 1.317168 2.062896 4.483449 5.086342 15 H 3.575887 2.104175 3.041767 4.162062 4.559400 16 H 4.098100 2.087381 2.391676 5.556703 6.148508 11 12 13 14 15 11 C 0.000000 12 H 1.073570 0.000000 13 H 1.072906 1.816694 0.000000 14 C 5.314232 6.362887 5.196530 0.000000 15 H 5.196537 6.184867 5.298029 1.072908 0.000000 16 H 6.362888 7.418674 6.184862 1.073571 1.816691 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 -0.355247 0.679995 0.003785 2 1 0 -0.035127 1.253700 -0.861976 3 1 0 -0.040008 1.244722 0.878197 4 6 0 0.355243 -0.679995 -0.003791 5 1 0 0.035132 -1.253695 0.861976 6 1 0 0.040000 -1.244728 -0.878197 7 6 0 1.865978 -0.613155 0.003812 8 1 0 2.349585 -1.575552 -0.000734 9 6 0 -1.865979 0.613156 -0.003822 10 1 0 -2.349589 1.575550 0.000672 11 6 0 -2.615185 -0.470175 -0.000413 12 1 0 -3.686905 -0.407292 0.003379 13 1 0 -2.208397 -1.462919 0.010134 14 6 0 2.615188 0.470174 0.000432 15 1 0 2.208407 1.462922 -0.010091 16 1 0 3.686909 0.407293 -0.003380 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3802500 1.6725322 1.4843731 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1003586042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689018092 A.U. after 12 cycles Convg = 0.5566D-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 0.001582192 -0.002014618 0.000639311 2 1 -0.000223292 0.000030631 0.000297516 3 1 -0.000374584 0.000685613 0.000072092 4 6 -0.001580237 0.002013687 -0.000640792 5 1 0.000222874 -0.000030340 -0.000297268 6 1 0.000374659 -0.000685705 -0.000071700 7 6 0.001002520 -0.001487989 0.001367688 8 1 -0.000070803 0.000073730 -0.000688144 9 6 -0.001002699 0.001486960 -0.001365389 10 1 0.000070948 -0.000074109 0.000686639 11 6 0.000546879 0.000290408 -0.000573214 12 1 -0.000062856 -0.000641492 0.000177628 13 1 0.000228710 -0.000578656 0.000525464 14 6 -0.000548258 -0.000291002 0.000574453 15 1 -0.000228466 0.000580234 -0.000526205 16 1 0.000062411 0.000642646 -0.000178079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014618 RMS 0.000793612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001115611 RMS 0.000410679 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.00D-04 DEPred=-1.90D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 9.53D-02 DXNew= 3.9762D+00 2.8598D-01 Trust test= 1.05D+00 RLast= 9.53D-02 DXMaxT set to 2.36D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00236 0.00237 0.01261 0.01532 Eigenvalues --- 0.02675 0.02682 0.02682 0.03518 0.03665 Eigenvalues --- 0.04270 0.05209 0.05381 0.09646 0.09917 Eigenvalues --- 0.13024 0.13045 0.14350 0.15999 0.16000 Eigenvalues --- 0.16000 0.16061 0.16224 0.21486 0.21979 Eigenvalues --- 0.22000 0.24264 0.28281 0.28517 0.34623 Eigenvalues --- 0.36810 0.37201 0.37224 0.37228 0.37231 Eigenvalues --- 0.37231 0.37233 0.37233 0.37390 0.39905 Eigenvalues --- 0.53934 0.655291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10679670D-04 EMin= 1.84407187D-03 Quartic linear search produced a step of 0.05588. Iteration 1 RMS(Cart)= 0.00583599 RMS(Int)= 0.00003796 Iteration 2 RMS(Cart)= 0.00005603 RMS(Int)= 0.00001694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05377 0.00018 0.00000 -0.00015 -0.00015 2.05362 R2 2.05528 -0.00047 -0.00017 -0.00191 -0.00208 2.05320 R3 2.89962 -0.00002 -0.00005 0.00062 0.00057 2.90019 R4 2.85770 0.00044 0.00029 0.00410 0.00439 2.86209 R5 2.05377 0.00018 0.00000 -0.00016 -0.00015 2.05362 R6 2.05528 -0.00047 -0.00017 -0.00191 -0.00208 2.05320 R7 2.85770 0.00044 0.00029 0.00410 0.00439 2.86209 R8 2.03539 -0.00021 -0.00012 -0.00068 -0.00080 2.03459 R9 2.48909 -0.00112 -0.00011 0.00027 0.00015 2.48924 R10 2.03539 -0.00021 -0.00012 -0.00068 -0.00080 2.03459 R11 2.48908 -0.00111 -0.00011 0.00026 0.00015 2.48924 R12 2.02875 -0.00010 -0.00004 -0.00034 -0.00039 2.02837 R13 2.02750 -0.00017 -0.00008 -0.00065 -0.00073 2.02677 R14 2.02750 -0.00017 -0.00008 -0.00065 -0.00074 2.02677 R15 2.02875 -0.00010 -0.00004 -0.00034 -0.00039 2.02837 A1 1.85562 0.00015 0.00042 0.00472 0.00514 1.86076 A2 1.90451 0.00034 -0.00011 0.00091 0.00079 1.90530 A3 1.88976 0.00025 0.00013 0.00140 0.00153 1.89129 A4 1.90707 0.00019 0.00037 0.00001 0.00036 1.90744 A5 1.89289 0.00009 -0.00022 -0.00154 -0.00177 1.89112 A6 2.00797 -0.00094 -0.00052 -0.00474 -0.00527 2.00270 A7 1.90451 0.00034 -0.00011 0.00091 0.00079 1.90530 A8 1.90708 0.00019 0.00037 0.00001 0.00036 1.90744 A9 2.00797 -0.00094 -0.00052 -0.00474 -0.00526 2.00270 A10 1.85562 0.00015 0.00042 0.00472 0.00514 1.86076 A11 1.88975 0.00025 0.00013 0.00141 0.00154 1.89130 A12 1.89289 0.00009 -0.00022 -0.00155 -0.00177 1.89112 A13 1.99220 0.00010 0.00038 0.00162 0.00196 1.99415 A14 2.22004 -0.00048 -0.00040 -0.00279 -0.00323 2.21680 A15 2.07087 0.00038 0.00002 0.00138 0.00135 2.07222 A16 1.99220 0.00010 0.00038 0.00162 0.00195 1.99416 A17 2.22003 -0.00048 -0.00040 -0.00278 -0.00323 2.21680 A18 2.07087 0.00038 0.00002 0.00138 0.00135 2.07222 A19 2.11724 -0.00040 -0.00028 -0.00255 -0.00287 2.11437 A20 2.14765 -0.00037 -0.00036 -0.00260 -0.00300 2.14465 A21 2.01823 0.00078 0.00065 0.00532 0.00593 2.02416 A22 2.14765 -0.00037 -0.00036 -0.00260 -0.00300 2.14465 A23 2.11725 -0.00040 -0.00029 -0.00256 -0.00288 2.11437 A24 2.01822 0.00078 0.00065 0.00533 0.00594 2.02416 D1 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D2 -1.11941 0.00047 0.00064 0.00618 0.00682 -1.11259 D3 1.01413 0.00007 0.00028 0.00080 0.00108 1.01520 D4 1.11939 -0.00047 -0.00064 -0.00614 -0.00678 1.11261 D5 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D6 -1.00806 -0.00040 -0.00036 -0.00536 -0.00573 -1.01379 D7 -1.01414 -0.00007 -0.00028 -0.00076 -0.00104 -1.01518 D8 1.00805 0.00040 0.00036 0.00539 0.00576 1.01381 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 -1.00521 0.00007 -0.00177 0.01181 0.01003 -0.99517 D11 2.15028 -0.00033 -0.00093 -0.00635 -0.00727 2.14301 D12 1.00141 0.00041 -0.00132 0.01729 0.01596 1.01737 D13 -2.12628 0.00002 -0.00048 -0.00086 -0.00135 -2.12763 D14 -3.14062 0.00008 -0.00137 0.01281 0.01144 -3.12918 D15 0.01487 -0.00032 -0.00053 -0.00534 -0.00586 0.00901 D16 3.14067 -0.00008 0.00137 -0.01288 -0.01152 3.12916 D17 -0.01484 0.00032 0.00052 0.00533 0.00584 -0.00899 D18 1.00526 -0.00007 0.00177 -0.01188 -0.01011 0.99516 D19 -2.15024 0.00033 0.00092 0.00633 0.00725 -2.14299 D20 -1.00136 -0.00041 0.00132 -0.01736 -0.01603 -1.01739 D21 2.12632 -0.00002 0.00047 0.00085 0.00132 2.12764 D22 -0.00177 0.00027 -0.00077 0.00074 -0.00003 -0.00180 D23 -3.13074 -0.00048 0.00051 -0.01598 -0.01547 3.13697 D24 3.12535 0.00068 -0.00165 0.01967 0.01802 -3.13982 D25 -0.00362 -0.00006 -0.00038 0.00295 0.00258 -0.00104 D26 3.13075 0.00047 -0.00050 0.01594 0.01543 -3.13700 D27 0.00176 -0.00027 0.00077 -0.00073 0.00003 0.00180 D28 0.00361 0.00006 0.00038 -0.00294 -0.00256 0.00105 D29 -3.12538 -0.00068 0.00165 -0.01961 -0.01796 3.13984 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.017485 0.001800 NO RMS Displacement 0.005871 0.001200 NO Predicted change in Energy=-5.602301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406252 -0.373932 -0.290494 2 1 0 -1.425615 -1.172179 0.446670 3 1 0 -1.001294 -0.803269 -1.202730 4 6 0 -0.475504 0.743091 0.200754 5 1 0 -0.456152 1.541340 -0.536406 6 1 0 -0.880458 1.172421 1.112997 7 6 0 0.949912 0.307894 0.470329 8 1 0 1.598835 1.100024 0.802928 9 6 0 -2.831664 0.061267 -0.560081 10 1 0 -3.480584 -0.730858 -0.892698 11 6 0 -3.329570 1.273369 -0.425785 12 1 0 -4.361398 1.476614 -0.640578 13 1 0 -2.744315 2.110204 -0.097941 14 6 0 1.447825 -0.904205 0.336008 15 1 0 0.862575 -1.741039 0.008154 16 1 0 2.479662 -1.107441 0.550773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086731 0.000000 3 H 1.086507 1.742603 0.000000 4 C 1.534717 2.152079 2.153474 0.000000 5 H 2.152076 3.044583 2.497671 1.086730 0.000000 6 H 2.153475 2.497667 3.046399 1.086508 1.742604 7 C 2.568121 2.798983 2.800181 1.514555 2.124128 8 H 3.521174 3.799622 3.795505 2.189269 2.492298 9 C 1.514554 2.124126 2.123835 2.568120 2.798970 10 H 2.189269 2.492301 2.499649 3.521174 3.799607 11 C 2.535953 3.219772 3.215112 2.969754 2.888006 12 H 3.504279 4.100858 4.099291 4.043027 3.907171 13 H 2.828148 3.579052 3.570295 2.665656 2.398238 14 C 2.969756 2.888030 2.894147 2.535956 3.219772 15 H 2.665661 2.398273 2.412397 2.828153 3.579051 16 H 4.043030 3.907201 3.909520 3.504281 4.100855 6 7 8 9 10 6 H 0.000000 7 C 2.123836 0.000000 8 H 2.499655 1.076658 0.000000 9 C 2.800189 3.927198 4.750382 0.000000 10 H 3.795516 4.750383 5.659308 1.076658 0.000000 11 C 2.894165 4.477625 5.082220 1.317247 2.063430 12 H 3.909540 5.550679 6.144095 2.085611 2.390049 13 H 2.412420 4.149526 4.549173 2.102224 3.040619 14 C 3.215119 1.317249 2.063433 4.477626 5.082222 15 H 3.570307 2.102228 3.040622 4.149530 4.549179 16 H 4.099301 2.085613 2.390051 5.550681 6.144099 11 12 13 14 15 11 C 0.000000 12 H 1.073365 0.000000 13 H 1.072519 1.819574 0.000000 14 C 5.305249 6.353668 5.181603 0.000000 15 H 5.181606 6.169606 5.277593 1.072519 0.000000 16 H 6.353668 7.409235 6.169603 1.073367 1.819574 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 0.351934 0.681887 -0.003369 2 1 0 0.032590 1.252504 0.864617 3 1 0 0.036619 1.244170 -0.877961 4 6 0 -0.351933 -0.681888 0.003389 5 1 0 -0.032579 -1.252506 -0.864592 6 1 0 -0.036625 -1.244168 0.877987 7 6 0 -1.864982 -0.614463 -0.000230 8 1 0 -2.350542 -1.575383 -0.007654 9 6 0 1.864982 0.614462 0.000236 10 1 0 2.350544 1.575382 0.007642 11 6 0 2.610364 -0.471606 -0.001096 12 1 0 3.681908 -0.409511 0.006001 13 1 0 2.197201 -1.461334 -0.006677 14 6 0 -2.610365 0.471607 0.001077 15 1 0 -2.197205 1.461336 0.006647 16 1 0 -3.681910 0.409510 -0.006051 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3482230 1.6775722 1.4878627 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1838506139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689062271 A.U. after 13 cycles Convg = 0.1589D-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 -0.000260493 -0.000119503 0.000224167 2 1 -0.000315792 0.000014323 0.000003263 3 1 0.000091974 0.000082194 -0.000195899 4 6 0.000260031 0.000118669 -0.000221901 5 1 0.000316548 -0.000013877 -0.000003486 6 1 -0.000091875 -0.000082420 0.000194956 7 6 0.000207924 -0.000951637 -0.000555632 8 1 -0.000142733 0.000135529 0.000119374 9 6 -0.000207091 0.000949501 0.000552250 10 1 0.000142620 -0.000136027 -0.000118056 11 6 0.000339980 -0.000904363 0.000070663 12 1 0.000025263 0.000025853 -0.000175209 13 1 -0.000067980 0.000008588 -0.000030338 14 6 -0.000339574 0.000907651 -0.000071011 15 1 0.000067463 -0.000008596 0.000031202 16 1 -0.000026264 -0.000025885 0.000175656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951637 RMS 0.000327279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000930106 RMS 0.000219575 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -4.42D-05 DEPred=-5.60D-05 R= 7.89D-01 SS= 1.41D+00 RLast= 5.26D-02 DXNew= 3.9762D+00 1.5769D-01 Trust test= 7.89D-01 RLast= 5.26D-02 DXMaxT set to 2.36D+00 Eigenvalues --- 0.00183 0.00236 0.00237 0.01261 0.01630 Eigenvalues --- 0.02682 0.02682 0.02751 0.03619 0.03706 Eigenvalues --- 0.04462 0.04945 0.05219 0.09591 0.09833 Eigenvalues --- 0.13008 0.13050 0.15014 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.16487 0.21447 0.21984 Eigenvalues --- 0.22000 0.25782 0.28474 0.28517 0.34979 Eigenvalues --- 0.36884 0.37209 0.37224 0.37228 0.37231 Eigenvalues --- 0.37231 0.37233 0.37234 0.37452 0.40258 Eigenvalues --- 0.53934 0.613651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.38827234D-06. DIIS coeffs: 0.82536 0.17464 Iteration 1 RMS(Cart)= 0.00829146 RMS(Int)= 0.00003567 Iteration 2 RMS(Cart)= 0.00004177 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05362 0.00000 0.00003 0.00018 0.00021 2.05383 R2 2.05320 0.00017 0.00036 -0.00007 0.00030 2.05350 R3 2.90019 0.00010 -0.00010 0.00028 0.00018 2.90037 R4 2.86209 -0.00029 -0.00077 0.00002 -0.00074 2.86135 R5 2.05362 0.00000 0.00003 0.00019 0.00021 2.05383 R6 2.05320 0.00017 0.00036 -0.00007 0.00029 2.05350 R7 2.86209 -0.00029 -0.00077 0.00002 -0.00075 2.86135 R8 2.03459 0.00005 0.00014 -0.00002 0.00012 2.03471 R9 2.48924 -0.00093 -0.00003 -0.00177 -0.00180 2.48744 R10 2.03459 0.00005 0.00014 -0.00002 0.00012 2.03471 R11 2.48924 -0.00093 -0.00003 -0.00176 -0.00179 2.48745 R12 2.02837 0.00002 0.00007 -0.00003 0.00003 2.02840 R13 2.02677 -0.00004 0.00013 -0.00019 -0.00006 2.02671 R14 2.02677 -0.00004 0.00013 -0.00019 -0.00006 2.02671 R15 2.02837 0.00001 0.00007 -0.00004 0.00003 2.02840 A1 1.86076 0.00011 -0.00090 0.00255 0.00166 1.86241 A2 1.90530 0.00018 -0.00014 0.00202 0.00188 1.90719 A3 1.89129 -0.00032 -0.00027 -0.00105 -0.00132 1.88997 A4 1.90744 -0.00021 -0.00006 -0.00120 -0.00127 1.90617 A5 1.89112 -0.00002 0.00031 -0.00110 -0.00079 1.89034 A6 2.00270 0.00026 0.00092 -0.00096 -0.00004 2.00267 A7 1.90530 0.00018 -0.00014 0.00202 0.00189 1.90719 A8 1.90744 -0.00021 -0.00006 -0.00121 -0.00127 1.90617 A9 2.00270 0.00026 0.00092 -0.00096 -0.00004 2.00266 A10 1.86076 0.00011 -0.00090 0.00255 0.00166 1.86241 A11 1.89130 -0.00032 -0.00027 -0.00105 -0.00132 1.88997 A12 1.89112 -0.00002 0.00031 -0.00110 -0.00079 1.89034 A13 1.99415 -0.00036 -0.00034 -0.00154 -0.00188 1.99228 A14 2.21680 0.00034 0.00056 0.00063 0.00119 2.21800 A15 2.07222 0.00002 -0.00024 0.00092 0.00069 2.07291 A16 1.99416 -0.00036 -0.00034 -0.00154 -0.00188 1.99227 A17 2.21680 0.00034 0.00056 0.00063 0.00119 2.21800 A18 2.07222 0.00002 -0.00024 0.00092 0.00069 2.07291 A19 2.11437 -0.00006 0.00050 -0.00095 -0.00045 2.11393 A20 2.14465 0.00009 0.00052 -0.00025 0.00028 2.14493 A21 2.02416 -0.00003 -0.00104 0.00120 0.00017 2.02433 A22 2.14465 0.00009 0.00052 -0.00025 0.00027 2.14493 A23 2.11437 -0.00006 0.00050 -0.00095 -0.00044 2.11393 A24 2.02416 -0.00003 -0.00104 0.00120 0.00017 2.02433 D1 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D2 -1.11259 0.00011 -0.00119 0.00350 0.00231 -1.11028 D3 1.01520 0.00010 -0.00019 0.00048 0.00030 1.01550 D4 1.11261 -0.00011 0.00118 -0.00354 -0.00235 1.11026 D5 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D6 -1.01379 -0.00001 0.00100 -0.00304 -0.00204 -1.01582 D7 -1.01518 -0.00010 0.00018 -0.00052 -0.00034 -1.01552 D8 1.01381 0.00001 -0.00101 0.00300 0.00199 1.01580 D9 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 -0.99517 -0.00001 -0.00175 -0.01567 -0.01742 -1.01259 D11 2.14301 0.00010 0.00127 -0.01390 -0.01263 2.13038 D12 1.01737 -0.00006 -0.00279 -0.01379 -0.01657 1.00080 D13 -2.12763 0.00004 0.00024 -0.01202 -0.01179 -2.13942 D14 -3.12918 -0.00018 -0.00200 -0.01684 -0.01884 3.13517 D15 0.00901 -0.00008 0.00102 -0.01507 -0.01405 -0.00504 D16 3.12916 0.00018 0.00201 0.01684 0.01885 -3.13518 D17 -0.00899 0.00007 -0.00102 0.01503 0.01401 0.00502 D18 0.99516 0.00001 0.00177 0.01567 0.01743 1.01259 D19 -2.14299 -0.00010 -0.00127 0.01386 0.01259 -2.13040 D20 -1.01739 0.00006 0.00280 0.01379 0.01659 -1.00080 D21 2.12764 -0.00004 -0.00023 0.01198 0.01175 2.13939 D22 -0.00180 0.00004 0.00001 0.00298 0.00299 0.00119 D23 3.13697 0.00021 0.00270 0.00393 0.00664 -3.13957 D24 -3.13982 -0.00007 -0.00315 0.00111 -0.00204 3.14133 D25 -0.00104 0.00010 -0.00045 0.00206 0.00161 0.00057 D26 -3.13700 -0.00021 -0.00270 -0.00390 -0.00659 3.13959 D27 0.00180 -0.00004 -0.00001 -0.00298 -0.00298 -0.00119 D28 0.00105 -0.00010 0.00045 -0.00206 -0.00161 -0.00057 D29 3.13984 0.00007 0.00314 -0.00114 0.00199 -3.14135 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.025095 0.001800 NO RMS Displacement 0.008293 0.001200 NO Predicted change in Energy=-1.038239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407815 -0.374703 -0.285876 2 1 0 -1.430926 -1.167719 0.456968 3 1 0 -1.003989 -0.810563 -1.195704 4 6 0 -0.473927 0.743872 0.196088 5 1 0 -0.450806 1.536884 -0.546761 6 1 0 -0.877759 1.179739 1.105910 7 6 0 0.949895 0.307061 0.469234 8 1 0 1.595024 1.097740 0.812697 9 6 0 -2.831641 0.062105 -0.559009 10 1 0 -3.476768 -0.728576 -0.902475 11 6 0 -3.330808 1.272283 -0.421369 12 1 0 -4.360483 1.476450 -0.645502 13 1 0 -2.748601 2.107683 -0.084661 14 6 0 1.449050 -0.903126 0.331630 15 1 0 0.866837 -1.738530 -0.005057 16 1 0 2.478719 -1.107300 0.555787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086843 0.000000 3 H 1.086663 1.743893 0.000000 4 C 1.534811 2.153622 2.152746 0.000000 5 H 2.153622 3.046799 2.497527 1.086843 0.000000 6 H 2.152746 2.497535 3.045433 1.086663 1.743893 7 C 2.567838 2.800614 2.799779 1.514160 2.122893 8 H 3.520226 3.796739 3.798705 2.187690 2.495274 9 C 1.514161 2.122894 2.123027 2.567839 2.800625 10 H 2.187689 2.495275 2.491454 3.520227 3.796746 11 C 2.535512 3.214753 3.217441 2.970225 2.894848 12 H 3.503476 4.097484 4.098684 4.043546 3.911391 13 H 2.828504 3.571819 3.576905 2.667011 2.412304 14 C 2.970223 2.894820 2.891144 2.535510 3.214758 15 H 2.667007 2.412262 2.403904 2.828502 3.571829 16 H 4.043543 3.911361 3.909607 3.503475 4.097491 6 7 8 9 10 6 H 0.000000 7 C 2.123027 0.000000 8 H 2.491456 1.076723 0.000000 9 C 2.799771 3.926487 4.748629 0.000000 10 H 3.798700 4.748628 5.656882 1.076723 0.000000 11 C 2.891123 4.477638 5.081063 1.316299 2.063057 12 H 3.909584 5.550696 6.143112 2.084518 2.389378 13 H 2.403870 4.150653 4.548881 2.101498 3.040298 14 C 3.217433 1.316299 2.063056 4.477636 5.081059 15 H 3.576892 2.101497 3.040297 4.150649 4.548875 16 H 4.098674 2.084517 2.389377 5.550694 6.143108 11 12 13 14 15 11 C 0.000000 12 H 1.073383 0.000000 13 H 1.072488 1.819659 0.000000 14 C 5.305323 6.353570 5.182523 0.000000 15 H 5.182521 6.170182 5.279307 1.072487 0.000000 16 H 6.353570 7.409018 6.170184 1.073383 1.819659 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 0.352304 -0.681754 -0.001813 2 1 0 0.037571 -1.245873 -0.875850 3 1 0 0.035082 -1.250588 0.868035 4 6 0 -0.352305 0.681755 0.001837 5 1 0 -0.037581 1.245870 0.875880 6 1 0 -0.035074 1.250593 -0.868005 7 6 0 -1.864925 0.613500 -0.000248 8 1 0 -2.349260 1.575133 -0.003962 9 6 0 1.864924 -0.613500 0.000257 10 1 0 2.349258 -1.575134 0.003974 11 6 0 2.610455 0.471317 -0.000541 12 1 0 3.681967 0.408049 0.002956 13 1 0 2.198199 1.461399 -0.003919 14 6 0 -2.610454 -0.471317 0.000513 15 1 0 -2.198195 -1.461399 0.003868 16 1 0 -3.681965 -0.408051 -0.003011 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3583665 1.6774926 1.4880099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2155464409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689069043 A.U. after 12 cycles Convg = 0.5611D-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 -0.000142603 0.000124506 0.000004900 2 1 0.000100932 0.000062218 -0.000044631 3 1 -0.000073421 -0.000056361 -0.000033807 4 6 0.000142673 -0.000124238 -0.000005755 5 1 -0.000101363 -0.000062149 0.000044635 6 1 0.000073718 0.000056308 0.000033977 7 6 -0.000193204 0.000189418 0.000189556 8 1 0.000016061 0.000058058 -0.000026035 9 6 0.000192508 -0.000189398 -0.000187816 10 1 -0.000015821 -0.000057736 0.000025326 11 6 -0.000110583 0.000175619 -0.000035923 12 1 -0.000027586 0.000046910 0.000087590 13 1 -0.000046434 0.000042890 -0.000025163 14 6 0.000110666 -0.000176178 0.000036803 15 1 0.000046549 -0.000042960 0.000024476 16 1 0.000027906 -0.000046908 -0.000088133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193204 RMS 0.000098830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000317606 RMS 0.000089232 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -6.77D-06 DEPred=-1.04D-05 R= 6.52D-01 SS= 1.41D+00 RLast= 5.51D-02 DXNew= 3.9762D+00 1.6525D-01 Trust test= 6.52D-01 RLast= 5.51D-02 DXMaxT set to 2.36D+00 Eigenvalues --- 0.00209 0.00236 0.00237 0.01262 0.01684 Eigenvalues --- 0.02682 0.02682 0.02990 0.03665 0.03710 Eigenvalues --- 0.04529 0.04891 0.05219 0.09590 0.09776 Eigenvalues --- 0.13005 0.14480 0.14891 0.16000 0.16000 Eigenvalues --- 0.16000 0.16063 0.16093 0.21380 0.21988 Eigenvalues --- 0.22000 0.25561 0.28402 0.28517 0.35023 Eigenvalues --- 0.36889 0.37217 0.37224 0.37228 0.37231 Eigenvalues --- 0.37231 0.37233 0.37234 0.37450 0.40419 Eigenvalues --- 0.53934 0.640061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.06535745D-06. DIIS coeffs: 0.69796 0.25093 0.05111 Iteration 1 RMS(Cart)= 0.00288849 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05383 -0.00008 -0.00006 -0.00011 -0.00016 2.05367 R2 2.05350 0.00002 0.00002 0.00012 0.00014 2.05364 R3 2.90037 0.00003 -0.00008 0.00013 0.00005 2.90042 R4 2.86135 0.00004 0.00000 -0.00021 -0.00021 2.86114 R5 2.05383 -0.00008 -0.00006 -0.00011 -0.00016 2.05367 R6 2.05350 0.00002 0.00002 0.00012 0.00014 2.05364 R7 2.86135 0.00004 0.00000 -0.00021 -0.00021 2.86114 R8 2.03471 0.00004 0.00000 0.00012 0.00012 2.03483 R9 2.48744 0.00032 0.00053 -0.00015 0.00038 2.48783 R10 2.03471 0.00004 0.00000 0.00012 0.00012 2.03483 R11 2.48745 0.00032 0.00053 -0.00015 0.00038 2.48783 R12 2.02840 0.00002 0.00001 0.00004 0.00005 2.02845 R13 2.02671 0.00000 0.00006 0.00000 0.00006 2.02677 R14 2.02671 0.00000 0.00006 0.00001 0.00006 2.02677 R15 2.02840 0.00002 0.00001 0.00004 0.00005 2.02845 A1 1.86241 0.00001 -0.00076 0.00031 -0.00046 1.86196 A2 1.90719 -0.00016 -0.00061 0.00001 -0.00060 1.90658 A3 1.88997 0.00003 0.00032 -0.00007 0.00025 1.89022 A4 1.90617 0.00006 0.00036 0.00004 0.00041 1.90658 A5 1.89034 -0.00014 0.00033 -0.00068 -0.00035 1.88999 A6 2.00267 0.00020 0.00028 0.00039 0.00067 2.00334 A7 1.90719 -0.00016 -0.00061 0.00001 -0.00060 1.90658 A8 1.90617 0.00006 0.00036 0.00004 0.00041 1.90658 A9 2.00266 0.00020 0.00028 0.00039 0.00067 2.00334 A10 1.86241 0.00001 -0.00076 0.00031 -0.00046 1.86196 A11 1.88997 0.00003 0.00032 -0.00007 0.00025 1.89022 A12 1.89034 -0.00014 0.00033 -0.00068 -0.00035 1.88999 A13 1.99228 -0.00009 0.00047 -0.00082 -0.00035 1.99193 A14 2.21800 0.00013 -0.00020 0.00057 0.00037 2.21837 A15 2.07291 -0.00004 -0.00028 0.00025 -0.00002 2.07289 A16 1.99227 -0.00009 0.00047 -0.00082 -0.00035 1.99193 A17 2.21800 0.00013 -0.00020 0.00057 0.00037 2.21837 A18 2.07291 -0.00004 -0.00028 0.00025 -0.00002 2.07289 A19 2.11393 0.00004 0.00028 0.00004 0.00032 2.11425 A20 2.14493 0.00004 0.00007 0.00022 0.00029 2.14521 A21 2.02433 -0.00009 -0.00035 -0.00025 -0.00061 2.02373 A22 2.14493 0.00004 0.00007 0.00022 0.00029 2.14521 A23 2.11393 0.00004 0.00028 0.00004 0.00032 2.11425 A24 2.02433 -0.00009 -0.00036 -0.00025 -0.00061 2.02373 D1 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D2 -1.11028 -0.00005 -0.00105 0.00041 -0.00064 -1.11092 D3 1.01550 -0.00005 -0.00014 -0.00017 -0.00031 1.01519 D4 1.11026 0.00005 0.00106 -0.00038 0.00068 1.11093 D5 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D6 -1.01582 -0.00001 0.00091 -0.00057 0.00034 -1.01548 D7 -1.01552 0.00005 0.00016 0.00020 0.00035 -1.01517 D8 1.01580 0.00001 -0.00090 0.00059 -0.00030 1.01550 D9 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D10 -1.01259 0.00004 0.00475 0.00114 0.00589 -1.00670 D11 2.13038 0.00000 0.00419 0.00021 0.00440 2.13477 D12 1.00080 -0.00001 0.00419 0.00111 0.00530 1.00610 D13 -2.13942 -0.00006 0.00363 0.00018 0.00381 -2.13561 D14 3.13517 0.00009 0.00510 0.00092 0.00602 3.14120 D15 -0.00504 0.00004 0.00454 -0.00001 0.00453 -0.00051 D16 -3.13518 -0.00009 -0.00511 -0.00092 -0.00602 -3.14120 D17 0.00502 -0.00004 -0.00453 0.00003 -0.00450 0.00052 D18 1.01259 -0.00004 -0.00475 -0.00114 -0.00589 1.00670 D19 -2.13040 0.00000 -0.00417 -0.00019 -0.00436 -2.13476 D20 -1.00080 0.00001 -0.00419 -0.00111 -0.00530 -1.00610 D21 2.13939 0.00006 -0.00362 -0.00016 -0.00377 2.13562 D22 0.00119 -0.00004 -0.00090 -0.00058 -0.00148 -0.00029 D23 -3.13957 -0.00009 -0.00121 -0.00087 -0.00209 3.14153 D24 3.14133 0.00001 -0.00030 0.00041 0.00011 3.14143 D25 0.00057 -0.00005 -0.00062 0.00011 -0.00050 0.00006 D26 3.13959 0.00009 0.00120 0.00086 0.00206 -3.14153 D27 -0.00119 0.00004 0.00090 0.00058 0.00147 0.00029 D28 -0.00057 0.00005 0.00062 -0.00011 0.00051 -0.00006 D29 -3.14135 0.00000 0.00032 -0.00039 -0.00008 -3.14143 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.009295 0.001800 NO RMS Displacement 0.002889 0.001200 NO Predicted change in Energy=-1.603634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407822 -0.374064 -0.287380 2 1 0 -1.430030 -1.168973 0.453340 3 1 0 -1.004276 -0.807791 -1.198441 4 6 0 -0.473932 0.743224 0.197632 5 1 0 -0.451731 1.538136 -0.543085 6 1 0 -0.877473 1.176945 1.108697 7 6 0 0.950127 0.306755 0.469467 8 1 0 1.595896 1.098505 0.809442 9 6 0 -2.831878 0.062407 -0.559226 10 1 0 -3.477647 -0.729343 -0.899200 11 6 0 -3.331271 1.272860 -0.422901 12 1 0 -4.361732 1.476325 -0.644171 13 1 0 -2.748764 2.109449 -0.089580 14 6 0 1.449524 -0.903695 0.333125 15 1 0 0.867019 -1.740282 -0.000203 16 1 0 2.479988 -1.107157 0.554384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086756 0.000000 3 H 1.086738 1.743588 0.000000 4 C 1.534836 2.153138 2.153121 0.000000 5 H 2.153138 3.046041 2.497633 1.086756 0.000000 6 H 2.153121 2.497627 3.046004 1.086738 1.743588 7 C 2.568318 2.800567 2.800682 1.514048 2.122914 8 H 3.520483 3.797959 3.798217 2.187401 2.493066 9 C 1.514048 2.122913 2.122727 2.568318 2.800560 10 H 2.187401 2.493066 2.492642 3.520483 3.797954 11 C 2.535820 3.216374 3.216439 2.971526 2.894230 12 H 3.503829 4.098415 4.098403 4.044881 3.911796 13 H 2.829326 3.575174 3.575346 2.669068 2.410067 14 C 2.971526 2.894245 2.894137 2.535820 3.216372 15 H 2.669068 2.410089 2.409783 2.829326 3.575170 16 H 4.044880 3.911812 3.911791 3.503829 4.098412 6 7 8 9 10 6 H 0.000000 7 C 2.122726 0.000000 8 H 2.492642 1.076786 0.000000 9 C 2.800689 3.927018 4.748888 0.000000 10 H 3.798222 4.748888 5.656972 1.076786 0.000000 11 C 2.894152 4.478844 5.081933 1.316502 2.063276 12 H 3.911807 5.551930 6.144027 2.084906 2.389898 13 H 2.409805 4.152593 4.550419 2.101870 3.040641 14 C 3.216441 1.316502 2.063275 4.478844 5.081933 15 H 3.575349 2.101870 3.040641 4.152593 4.550419 16 H 4.098405 2.084906 2.389898 5.551930 6.144027 11 12 13 14 15 11 C 0.000000 12 H 1.073409 0.000000 13 H 1.072519 1.819363 0.000000 14 C 5.307068 6.355336 5.184914 0.000000 15 H 5.184914 6.172607 5.282262 1.072519 0.000000 16 H 6.355336 7.410805 6.172607 1.073409 1.819363 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 0.352709 0.681562 0.000153 2 1 0 0.036743 1.248096 0.872073 3 1 0 0.036752 1.248453 -0.871515 4 6 0 -0.352709 -0.681562 -0.000139 5 1 0 -0.036736 -1.248099 -0.872055 6 1 0 -0.036759 -1.248450 0.871533 7 6 0 -1.865224 -0.613440 0.000072 8 1 0 -2.349175 -1.575344 0.000251 9 6 0 1.865224 0.613440 -0.000069 10 1 0 2.349175 1.575344 -0.000248 11 6 0 2.611362 -0.471205 0.000059 12 1 0 3.682896 -0.407786 -0.000069 13 1 0 2.199823 -1.461626 0.000088 14 6 0 -2.611362 0.471205 -0.000074 15 1 0 -2.199823 1.461626 -0.000111 16 1 0 -3.682896 0.407786 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3607253 1.6765265 1.4872791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1878590304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689070647 A.U. after 13 cycles Convg = 0.2068D-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 0.000032665 0.000015889 -0.000009332 2 1 -0.000009973 0.000009829 -0.000009351 3 1 0.000010030 -0.000005656 0.000003198 4 6 -0.000032678 -0.000015938 0.000009548 5 1 0.000010182 -0.000009928 0.000009387 6 1 -0.000010262 0.000005754 -0.000003220 7 6 0.000023594 -0.000015702 -0.000028757 8 1 -0.000000649 -0.000000420 -0.000002600 9 6 -0.000023441 0.000015899 0.000028093 10 1 0.000000558 0.000000368 0.000002919 11 6 -0.000010433 0.000009320 -0.000024255 12 1 0.000000044 -0.000005643 -0.000000461 13 1 0.000001240 -0.000013633 0.000009380 14 6 0.000010508 -0.000009324 0.000023875 15 1 -0.000001321 0.000013574 -0.000009099 16 1 -0.000000065 0.000005612 0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032678 RMS 0.000013756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029133 RMS 0.000009871 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.60D-06 DEPred=-1.60D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 1.80D-02 DXNew= 3.9762D+00 5.4135D-02 Trust test= 1.00D+00 RLast= 1.80D-02 DXMaxT set to 2.36D+00 Eigenvalues --- 0.00202 0.00236 0.00237 0.01262 0.01720 Eigenvalues --- 0.02682 0.02682 0.03103 0.03648 0.03706 Eigenvalues --- 0.04544 0.04951 0.05218 0.09596 0.09800 Eigenvalues --- 0.13010 0.15076 0.15295 0.15926 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.21319 0.21988 Eigenvalues --- 0.22000 0.25366 0.28517 0.28565 0.34504 Eigenvalues --- 0.36889 0.37179 0.37225 0.37228 0.37231 Eigenvalues --- 0.37231 0.37233 0.37234 0.37334 0.39340 Eigenvalues --- 0.53934 0.644341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.52194564D-08. DIIS coeffs: 0.97245 0.01569 0.00907 0.00279 Iteration 1 RMS(Cart)= 0.00024217 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05367 -0.00001 0.00000 -0.00004 -0.00004 2.05363 R2 2.05364 0.00000 0.00000 0.00001 0.00001 2.05365 R3 2.90042 -0.00002 0.00000 -0.00006 -0.00006 2.90036 R4 2.86114 0.00003 0.00000 0.00008 0.00009 2.86122 R5 2.05367 -0.00001 0.00000 -0.00005 -0.00004 2.05363 R6 2.05364 0.00000 0.00000 0.00001 0.00001 2.05365 R7 2.86114 0.00003 0.00000 0.00008 0.00009 2.86122 R8 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R9 2.48783 -0.00001 0.00001 -0.00002 -0.00001 2.48781 R10 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R11 2.48783 -0.00001 0.00001 -0.00002 -0.00001 2.48781 R12 2.02845 0.00000 0.00000 0.00000 0.00000 2.02845 R13 2.02677 -0.00001 0.00000 -0.00001 -0.00001 2.02676 R14 2.02677 -0.00001 0.00000 -0.00001 -0.00001 2.02676 R15 2.02845 0.00000 0.00000 0.00000 0.00000 2.02845 A1 1.86196 0.00000 -0.00002 0.00000 -0.00003 1.86193 A2 1.90658 0.00000 -0.00001 -0.00002 -0.00003 1.90656 A3 1.89022 -0.00002 0.00000 -0.00014 -0.00014 1.89009 A4 1.90658 -0.00001 0.00000 0.00001 0.00001 1.90659 A5 1.88999 0.00001 0.00002 0.00011 0.00013 1.89012 A6 2.00334 0.00002 0.00000 0.00004 0.00004 2.00338 A7 1.90658 0.00000 -0.00001 -0.00002 -0.00003 1.90656 A8 1.90658 -0.00001 0.00000 0.00001 0.00001 1.90659 A9 2.00334 0.00002 0.00000 0.00004 0.00004 2.00338 A10 1.86196 0.00000 -0.00002 0.00000 -0.00003 1.86193 A11 1.89022 -0.00002 0.00000 -0.00014 -0.00014 1.89008 A12 1.88999 0.00001 0.00002 0.00011 0.00013 1.89012 A13 1.99193 -0.00001 0.00003 -0.00007 -0.00004 1.99188 A14 2.21837 0.00002 -0.00002 0.00008 0.00007 2.21844 A15 2.07289 -0.00001 -0.00001 -0.00001 -0.00003 2.07286 A16 1.99193 -0.00001 0.00003 -0.00007 -0.00004 1.99188 A17 2.21837 0.00002 -0.00002 0.00008 0.00007 2.21844 A18 2.07289 -0.00001 -0.00001 -0.00001 -0.00003 2.07286 A19 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A20 2.14521 -0.00001 0.00000 -0.00006 -0.00006 2.14515 A21 2.02373 0.00001 0.00000 0.00006 0.00006 2.02378 A22 2.14521 -0.00001 0.00000 -0.00006 -0.00006 2.14515 A23 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A24 2.02373 0.00001 0.00000 0.00006 0.00006 2.02378 D1 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D2 -1.11092 0.00000 -0.00003 -0.00003 -0.00006 -1.11097 D3 1.01519 0.00001 0.00000 0.00015 0.00015 1.01534 D4 1.11093 0.00000 0.00003 -0.00001 0.00002 1.11095 D5 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D6 -1.01548 0.00001 0.00003 0.00016 0.00019 -1.01529 D7 -1.01517 -0.00001 0.00000 -0.00019 -0.00019 -1.01536 D8 1.01550 -0.00001 -0.00003 -0.00020 -0.00023 1.01527 D9 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 -1.00670 0.00000 0.00002 0.00037 0.00038 -1.00632 D11 2.13477 0.00000 0.00005 0.00053 0.00058 2.13535 D12 1.00610 0.00000 0.00001 0.00034 0.00035 1.00645 D13 -2.13561 0.00000 0.00004 0.00051 0.00055 -2.13506 D14 3.14120 0.00000 0.00003 0.00047 0.00049 -3.14149 D15 -0.00051 0.00000 0.00006 0.00063 0.00069 0.00018 D16 -3.14120 0.00000 -0.00003 -0.00047 -0.00050 3.14149 D17 0.00052 0.00000 -0.00006 -0.00065 -0.00071 -0.00019 D18 1.00670 0.00000 -0.00002 -0.00037 -0.00038 1.00632 D19 -2.13476 0.00000 -0.00005 -0.00055 -0.00060 -2.13537 D20 -1.00610 0.00000 -0.00001 -0.00035 -0.00035 -1.00645 D21 2.13562 0.00000 -0.00004 -0.00053 -0.00057 2.13505 D22 -0.00029 0.00001 0.00001 0.00043 0.00044 0.00015 D23 3.14153 0.00000 0.00002 0.00007 0.00009 -3.14157 D24 3.14143 0.00001 -0.00003 0.00024 0.00021 -3.14154 D25 0.00006 0.00000 -0.00001 -0.00012 -0.00013 -0.00007 D26 -3.14153 0.00000 -0.00002 -0.00006 -0.00008 3.14157 D27 0.00029 -0.00001 -0.00001 -0.00043 -0.00043 -0.00015 D28 -0.00006 0.00000 0.00001 0.00012 0.00013 0.00007 D29 -3.14143 -0.00001 0.00003 -0.00026 -0.00023 3.14153 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-2.504841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5348 -DE/DX = 0.0 ! ! R4 R(1,9) 1.514 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0868 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.514 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0725 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6824 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2391 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.3017 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2388 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.2882 -DE/DX = 0.0 ! ! A6 A(4,1,9) 114.7828 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.2391 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.2389 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.7828 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6824 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.3017 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.2882 -DE/DX = 0.0 ! ! A13 A(4,7,8) 114.129 -DE/DX = 0.0 ! ! A14 A(4,7,14) 127.1032 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.7678 -DE/DX = 0.0 ! ! A16 A(1,9,10) 114.129 -DE/DX = 0.0 ! ! A17 A(1,9,11) 127.1032 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.7678 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.1373 -DE/DX = 0.0 ! ! A20 A(9,11,13) 122.9118 -DE/DX = 0.0 ! ! A21 A(12,11,13) 115.9509 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.9118 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.1373 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9509 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0005 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -63.6509 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.1658 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 63.6519 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0005 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.1827 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -58.1649 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 58.1837 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0004 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -57.6799 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 122.3134 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 57.6453 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -122.3614 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -180.0226 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -0.0292 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 180.0226 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 0.0297 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 57.6799 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -122.313 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -57.6453 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 122.3619 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -0.0166 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -180.0038 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -180.0091 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.0036 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 180.0034 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 0.0165 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -0.0036 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 180.0096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407822 -0.374064 -0.287380 2 1 0 -1.430030 -1.168973 0.453340 3 1 0 -1.004276 -0.807791 -1.198441 4 6 0 -0.473932 0.743224 0.197632 5 1 0 -0.451731 1.538136 -0.543085 6 1 0 -0.877473 1.176945 1.108697 7 6 0 0.950127 0.306755 0.469467 8 1 0 1.595896 1.098505 0.809442 9 6 0 -2.831878 0.062407 -0.559226 10 1 0 -3.477647 -0.729343 -0.899200 11 6 0 -3.331271 1.272860 -0.422901 12 1 0 -4.361732 1.476325 -0.644171 13 1 0 -2.748764 2.109449 -0.089580 14 6 0 1.449524 -0.903695 0.333125 15 1 0 0.867019 -1.740282 -0.000203 16 1 0 2.479988 -1.107157 0.554384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086756 0.000000 3 H 1.086738 1.743588 0.000000 4 C 1.534836 2.153138 2.153121 0.000000 5 H 2.153138 3.046041 2.497633 1.086756 0.000000 6 H 2.153121 2.497627 3.046004 1.086738 1.743588 7 C 2.568318 2.800567 2.800682 1.514048 2.122914 8 H 3.520483 3.797959 3.798217 2.187401 2.493066 9 C 1.514048 2.122913 2.122727 2.568318 2.800560 10 H 2.187401 2.493066 2.492642 3.520483 3.797954 11 C 2.535820 3.216374 3.216439 2.971526 2.894230 12 H 3.503829 4.098415 4.098403 4.044881 3.911796 13 H 2.829326 3.575174 3.575346 2.669068 2.410067 14 C 2.971526 2.894245 2.894137 2.535820 3.216372 15 H 2.669068 2.410089 2.409783 2.829326 3.575170 16 H 4.044880 3.911812 3.911791 3.503829 4.098412 6 7 8 9 10 6 H 0.000000 7 C 2.122726 0.000000 8 H 2.492642 1.076786 0.000000 9 C 2.800689 3.927018 4.748888 0.000000 10 H 3.798222 4.748888 5.656972 1.076786 0.000000 11 C 2.894152 4.478844 5.081933 1.316502 2.063276 12 H 3.911807 5.551930 6.144027 2.084906 2.389898 13 H 2.409805 4.152593 4.550419 2.101870 3.040641 14 C 3.216441 1.316502 2.063275 4.478844 5.081933 15 H 3.575349 2.101870 3.040641 4.152593 4.550419 16 H 4.098405 2.084906 2.389898 5.551930 6.144027 11 12 13 14 15 11 C 0.000000 12 H 1.073409 0.000000 13 H 1.072519 1.819363 0.000000 14 C 5.307068 6.355336 5.184914 0.000000 15 H 5.184914 6.172607 5.282262 1.072519 0.000000 16 H 6.355336 7.410805 6.172607 1.073409 1.819363 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 0.352709 0.681562 0.000153 2 1 0 0.036743 1.248096 0.872073 3 1 0 0.036752 1.248453 -0.871515 4 6 0 -0.352709 -0.681562 -0.000139 5 1 0 -0.036736 -1.248099 -0.872055 6 1 0 -0.036759 -1.248450 0.871533 7 6 0 -1.865224 -0.613440 0.000072 8 1 0 -2.349175 -1.575344 0.000251 9 6 0 1.865224 0.613440 -0.000069 10 1 0 2.349175 1.575344 -0.000248 11 6 0 2.611362 -0.471205 0.000059 12 1 0 3.682896 -0.407786 -0.000069 13 1 0 2.199823 -1.461626 0.000088 14 6 0 -2.611362 0.471205 -0.000074 15 1 0 -2.199823 1.461626 -0.000111 16 1 0 -3.682896 0.407786 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3607253 1.6765265 1.4872791 ********************************************************************** 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 -- -11.17447 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97102 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57907 -0.57493 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35810 Alpha virt. eigenvalues -- 0.19331 0.19658 0.27680 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36337 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40715 0.40768 0.52213 0.52841 Alpha virt. eigenvalues -- 0.58770 0.63456 0.89157 0.89317 0.92652 Alpha virt. eigenvalues -- 0.95012 0.98938 0.99537 1.06352 1.08501 Alpha virt. eigenvalues -- 1.08903 1.09258 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19935 1.26696 1.27502 1.32667 1.34244 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39912 1.43163 1.46120 Alpha virt. eigenvalues -- 1.48546 1.51033 1.51827 1.63339 1.65239 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00390 2.02909 2.21539 Alpha virt. eigenvalues -- 2.71092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433086 0.384248 0.384245 0.253812 -0.043989 -0.043991 2 H 0.384248 0.508598 -0.029539 -0.043989 0.003388 -0.002966 3 H 0.384245 -0.029539 0.508651 -0.043991 -0.002966 0.003389 4 C 0.253812 -0.043989 -0.043991 5.433086 0.384249 0.384245 5 H -0.043989 0.003388 -0.002966 0.384249 0.508598 -0.029539 6 H -0.043991 -0.002966 0.003389 0.384245 -0.029539 0.508651 7 C -0.068936 -0.000248 -0.000254 0.277180 -0.048070 -0.048105 8 H 0.002377 -0.000004 -0.000004 -0.042500 -0.000713 -0.000716 9 C 0.277180 -0.048070 -0.048105 -0.068936 -0.000248 -0.000254 10 H -0.042500 -0.000713 -0.000716 0.002377 -0.000004 -0.000004 11 C -0.070136 0.000961 0.000966 -0.005784 0.000898 0.000897 12 H 0.002532 -0.000051 -0.000051 0.000057 -0.000017 -0.000017 13 H -0.002792 0.000052 0.000052 0.000770 0.000414 0.000415 14 C -0.005784 0.000898 0.000897 -0.070136 0.000961 0.000966 15 H 0.000770 0.000414 0.000415 -0.002792 0.000052 0.000052 16 H 0.000057 -0.000017 -0.000017 0.002532 -0.000051 -0.000051 7 8 9 10 11 12 1 C -0.068936 0.002377 0.277180 -0.042500 -0.070136 0.002532 2 H -0.000248 -0.000004 -0.048070 -0.000713 0.000961 -0.000051 3 H -0.000254 -0.000004 -0.048105 -0.000716 0.000966 -0.000051 4 C 0.277180 -0.042500 -0.068936 0.002377 -0.005784 0.000057 5 H -0.048070 -0.000713 -0.000248 -0.000004 0.000898 -0.000017 6 H -0.048105 -0.000716 -0.000254 -0.000004 0.000897 -0.000017 7 C 5.232708 0.404362 0.003224 -0.000038 0.000026 0.000000 8 H 0.404362 0.462449 -0.000038 0.000000 0.000003 0.000000 9 C 0.003224 -0.000038 5.232708 0.404362 0.547293 -0.051211 10 H -0.000038 0.000000 0.404362 0.462449 -0.044725 -0.002737 11 C 0.000026 0.000003 0.547293 -0.044725 5.208949 0.397386 12 H 0.000000 0.000000 -0.051211 -0.002737 0.397386 0.465059 13 H 0.000024 0.000004 -0.051199 0.002246 0.399104 -0.022289 14 C 0.547293 -0.044725 0.000026 0.000003 -0.000006 0.000000 15 H -0.051199 0.002246 0.000024 0.000004 -0.000001 0.000000 16 H -0.051211 -0.002737 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.002792 -0.005784 0.000770 0.000057 2 H 0.000052 0.000898 0.000414 -0.000017 3 H 0.000052 0.000897 0.000415 -0.000017 4 C 0.000770 -0.070136 -0.002792 0.002532 5 H 0.000414 0.000961 0.000052 -0.000051 6 H 0.000415 0.000966 0.000052 -0.000051 7 C 0.000024 0.547293 -0.051199 -0.051211 8 H 0.000004 -0.044725 0.002246 -0.002737 9 C -0.051199 0.000026 0.000024 0.000000 10 H 0.002246 0.000003 0.000004 0.000000 11 C 0.399104 -0.000006 -0.000001 0.000000 12 H -0.022289 0.000000 0.000000 0.000000 13 H 0.465837 -0.000001 0.000000 0.000000 14 C -0.000001 5.208949 0.399104 0.397386 15 H 0.000000 0.399104 0.465837 -0.022289 16 H 0.000000 0.397386 -0.022289 0.465059 Mulliken atomic charges: 1 1 C -0.460180 2 H 0.227038 3 H 0.227029 4 C -0.460180 5 H 0.227038 6 H 0.227029 7 C -0.196755 8 H 0.219997 9 C -0.196755 10 H 0.219997 11 C -0.435830 12 H 0.211339 13 H 0.207362 14 C -0.435830 15 H 0.207362 16 H 0.211339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006113 4 C -0.006113 7 C 0.023242 9 C 0.023242 11 C -0.017129 14 C -0.017129 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.0769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3125 YY= -35.9381 ZZ= -42.4108 XY= 0.3889 XZ= -0.0015 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5746 YY= 2.9491 ZZ= -3.5237 XY= 0.3889 XZ= -0.0015 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.3573 YYYY= -164.3857 ZZZZ= -56.7003 XXXY= -0.1472 XXXZ= -0.0144 YYYX= 3.2402 YYYZ= -0.0029 ZZZX= -0.0017 ZZZY= 0.0014 XXYY= -168.2984 XXZZ= -184.6068 YYZZ= -37.7105 XXYZ= -0.0036 YYXZ= -0.0026 ZZXY= 0.1447 N-N= 2.171878590304D+02 E-N=-9.725218493529D+02 KE= 2.312755289027D+02 1|1|UNPC-XINLONG|FOpt|RHF|3-21G|C6H10|ZHOU|13-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,-1.4078220498,-0.3740 642669,-0.2873804889|H,-1.430029811,-1.1689726086,0.4533398914|H,-1.00 42760127,-0.8077909608,-1.1984408259|C,-0.4739316444,0.743223707,0.197 6321407|H,-0.45173053,1.5381357987,-0.5430845339|H,-0.877472983,1.1769 448734,1.1086970691|C,0.9501268035,0.3067550661,0.4694669745|H,1.59589 62407,1.0985045788,0.8094421279|C,-2.8318778384,0.0624065532,-0.559225 5101|H,-3.4776472574,-0.7293430886,-0.8992004232|C,-3.3312710979,1.272 8602925,-0.4229005962|H,-4.3617315361,1.4763246052,-0.6441714901|H,-2. 7487635329,2.109448655,-0.0895800496|C,1.4495243747,-0.9036949542,0.33 31253094|H,0.8670189335,-1.7402815475,-0.0002033968|H,2.479987941,-1.1 071567033,0.5543838019||Version=IA32W-G09RevA.02|State=1-A|HF=-231.689 0706|RMSD=2.068e-009|RMSF=1.376e-005|Dipole=0.0000007,0.0000005,-0.000 0025|Quadrupole=0.4171156,1.7442836,-2.1613992,0.415012,0.8749763,1.06 22051|PG=C01 [X(C6H10)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 12:10:31 2014.