Entering Link 1 = C:\G09W\l1.exe PID= 3812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\bwc10\Desktop\module 3\allyl-chair-frozen-opti.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=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; ----------------------- allyl-chair-frozen-opti ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.13101 1.33023 0.7265 H 0.25374 2.36058 1.00958 C -1.16044 0.86263 0.52343 H -2.01222 1.50287 0.64332 H -1.34359 -0.15697 0.24018 C 1.27481 0.55473 0.58877 H 2.25131 0.96416 0.75784 H 1.21335 -0.48025 0.30878 C -0.35833 -1.52988 1.92828 H -0.51328 -2.55642 1.64715 C -1.47392 -0.70962 2.03 H -2.46081 -1.08133 1.83585 H -1.37976 0.32389 2.30633 C 0.94466 -1.11179 2.16508 H 1.77344 -1.78577 2.07221 H 1.15967 -0.09838 2.44815 The following ModRedundant input section has been read: B 6 14 F B 3 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3884 estimate D2E/DX2 ! ! R3 R(1,6) 1.3888 estimate D2E/DX2 ! ! R4 R(1,13) 2.4064 estimate D2E/DX2 ! ! R5 R(3,4) 1.0723 estimate D2E/DX2 ! ! R6 R(3,5) 1.0739 estimate D2E/DX2 ! ! R7 R(3,11) 2.2 Frozen ! ! R8 R(3,13) 1.8754 estimate D2E/DX2 ! ! R9 R(5,9) 2.3886 estimate D2E/DX2 ! ! R10 R(5,11) 1.8777 estimate D2E/DX2 ! ! R11 R(6,7) 1.0723 estimate D2E/DX2 ! ! R12 R(6,8) 1.0739 estimate D2E/DX2 ! ! R13 R(6,14) 2.3175 Frozen ! ! R14 R(6,16) 1.9741 estimate D2E/DX2 ! ! R15 R(8,14) 1.9791 estimate D2E/DX2 ! ! R16 R(9,10) 1.0756 estimate D2E/DX2 ! ! R17 R(9,11) 1.3884 estimate D2E/DX2 ! ! R18 R(9,14) 1.3888 estimate D2E/DX2 ! ! R19 R(11,12) 1.0723 estimate D2E/DX2 ! ! R20 R(11,13) 1.0739 estimate D2E/DX2 ! ! R21 R(14,15) 1.0723 estimate D2E/DX2 ! ! R22 R(14,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8567 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8437 estimate D2E/DX2 ! ! A3 A(2,1,13) 107.4257 estimate D2E/DX2 ! ! A4 A(3,1,6) 124.2996 estimate D2E/DX2 ! ! A5 A(6,1,13) 110.4052 estimate D2E/DX2 ! ! A6 A(1,3,4) 121.4289 estimate D2E/DX2 ! ! A7 A(1,3,5) 121.1273 estimate D2E/DX2 ! ! A8 A(1,3,11) 105.8466 estimate D2E/DX2 ! ! A9 A(4,3,5) 117.4438 estimate D2E/DX2 ! ! A10 A(4,3,11) 103.7063 estimate D2E/DX2 ! ! A11 A(4,3,13) 88.4143 estimate D2E/DX2 ! ! A12 A(5,3,13) 87.5966 estimate D2E/DX2 ! ! A13 A(3,5,9) 106.795 estimate D2E/DX2 ! ! A14 A(1,6,7) 121.4119 estimate D2E/DX2 ! ! A15 A(1,6,8) 121.1226 estimate D2E/DX2 ! ! A16 A(1,6,14) 102.5186 estimate D2E/DX2 ! ! A17 A(1,6,16) 92.4811 estimate D2E/DX2 ! ! A18 A(7,6,8) 117.4654 estimate D2E/DX2 ! ! A19 A(7,6,14) 107.2812 estimate D2E/DX2 ! ! A20 A(7,6,16) 91.7723 estimate D2E/DX2 ! ! A21 A(8,6,16) 85.6063 estimate D2E/DX2 ! ! A22 A(5,9,10) 107.724 estimate D2E/DX2 ! ! A23 A(5,9,14) 109.5406 estimate D2E/DX2 ! ! A24 A(10,9,11) 117.8567 estimate D2E/DX2 ! ! A25 A(10,9,14) 117.8437 estimate D2E/DX2 ! ! A26 A(11,9,14) 124.2996 estimate D2E/DX2 ! ! A27 A(3,11,9) 104.9247 estimate D2E/DX2 ! ! A28 A(3,11,12) 104.7671 estimate D2E/DX2 ! ! A29 A(5,11,12) 89.6176 estimate D2E/DX2 ! ! A30 A(5,11,13) 87.4742 estimate D2E/DX2 ! ! A31 A(9,11,12) 121.4289 estimate D2E/DX2 ! ! A32 A(9,11,13) 121.1273 estimate D2E/DX2 ! ! A33 A(12,11,13) 117.4438 estimate D2E/DX2 ! ! A34 A(1,13,11) 106.7722 estimate D2E/DX2 ! ! A35 A(6,14,9) 103.5427 estimate D2E/DX2 ! ! A36 A(6,14,15) 106.4375 estimate D2E/DX2 ! ! A37 A(8,14,9) 93.6418 estimate D2E/DX2 ! ! A38 A(8,14,15) 90.8253 estimate D2E/DX2 ! ! A39 A(8,14,16) 85.3503 estimate D2E/DX2 ! ! A40 A(9,14,15) 121.4119 estimate D2E/DX2 ! ! A41 A(9,14,16) 121.1226 estimate D2E/DX2 ! ! A42 A(15,14,16) 117.4654 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9648 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -117.5257 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 179.9652 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 0.0025 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 62.4415 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.004 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.9651 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 119.4857 estimate D2E/DX2 ! ! D10 D(2,1,6,16) 93.6008 estimate D2E/DX2 ! ! D11 D(3,1,6,7) -179.9632 estimate D2E/DX2 ! ! D12 D(3,1,6,8) -0.0022 estimate D2E/DX2 ! ! D13 D(3,1,6,14) -60.4816 estimate D2E/DX2 ! ! D14 D(3,1,6,16) -86.3664 estimate D2E/DX2 ! ! D15 D(13,1,6,7) -123.9033 estimate D2E/DX2 ! ! D16 D(13,1,6,8) 56.0578 estimate D2E/DX2 ! ! D17 D(13,1,6,14) -4.4216 estimate D2E/DX2 ! ! D18 D(13,1,6,16) -30.3065 estimate D2E/DX2 ! ! D19 D(2,1,13,11) -178.5045 estimate D2E/DX2 ! ! D20 D(6,1,13,11) -48.7825 estimate D2E/DX2 ! ! D21 D(1,3,5,9) 57.2911 estimate D2E/DX2 ! ! D22 D(4,3,5,9) -122.6731 estimate D2E/DX2 ! ! D23 D(13,3,5,9) -35.7115 estimate D2E/DX2 ! ! D24 D(1,3,11,9) -49.148 estimate D2E/DX2 ! ! D25 D(1,3,11,12) -178.0756 estimate D2E/DX2 ! ! D26 D(4,3,11,9) -177.9887 estimate D2E/DX2 ! ! D27 D(4,3,11,12) 53.0837 estimate D2E/DX2 ! ! D28 D(3,5,9,10) -178.7003 estimate D2E/DX2 ! ! D29 D(3,5,9,14) -49.3741 estimate D2E/DX2 ! ! D30 D(1,6,14,9) 47.7214 estimate D2E/DX2 ! ! D31 D(1,6,14,15) 176.7715 estimate D2E/DX2 ! ! D32 D(7,6,14,9) 176.6385 estimate D2E/DX2 ! ! D33 D(7,6,14,15) -54.3113 estimate D2E/DX2 ! ! D34 D(10,9,11,3) -118.1679 estimate D2E/DX2 ! ! D35 D(10,9,11,12) -0.002 estimate D2E/DX2 ! ! D36 D(10,9,11,13) -179.9648 estimate D2E/DX2 ! ! D37 D(14,9,11,3) 61.7993 estimate D2E/DX2 ! ! D38 D(14,9,11,12) 179.9652 estimate D2E/DX2 ! ! D39 D(14,9,11,13) 0.0025 estimate D2E/DX2 ! ! D40 D(5,9,14,6) -4.3373 estimate D2E/DX2 ! ! D41 D(5,9,14,8) -30.3582 estimate D2E/DX2 ! ! D42 D(5,9,14,15) -123.5557 estimate D2E/DX2 ! ! D43 D(5,9,14,16) 56.4054 estimate D2E/DX2 ! ! D44 D(10,9,14,6) 119.2224 estimate D2E/DX2 ! ! D45 D(10,9,14,8) 93.2016 estimate D2E/DX2 ! ! D46 D(10,9,14,15) 0.004 estimate D2E/DX2 ! ! D47 D(10,9,14,16) 179.9651 estimate D2E/DX2 ! ! D48 D(11,9,14,6) -60.7448 estimate D2E/DX2 ! ! D49 D(11,9,14,8) -86.7657 estimate D2E/DX2 ! ! D50 D(11,9,14,15) -179.9632 estimate D2E/DX2 ! ! D51 D(11,9,14,16) -0.0022 estimate D2E/DX2 ! ! D52 D(5,11,13,1) -35.3993 estimate D2E/DX2 ! ! D53 D(9,11,13,1) 56.3091 estimate D2E/DX2 ! ! D54 D(12,11,13,1) -123.6551 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131006 1.330227 0.726505 2 1 0 0.253740 2.360585 1.009575 3 6 0 -1.160438 0.862635 0.523432 4 1 0 -2.012220 1.502868 0.643324 5 1 0 -1.343587 -0.156967 0.240178 6 6 0 1.274809 0.554728 0.588769 7 1 0 2.251306 0.964162 0.757843 8 1 0 1.213345 -0.480246 0.308778 9 6 0 -0.358334 -1.529878 1.928282 10 1 0 -0.513276 -2.556418 1.647145 11 6 0 -1.473923 -0.709619 2.030000 12 1 0 -2.460809 -1.081326 1.835852 13 1 0 -1.379760 0.323891 2.306326 14 6 0 0.944655 -1.111785 2.165077 15 1 0 1.773440 -1.785774 2.072205 16 1 0 1.159667 -0.098385 2.448155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388420 2.116622 0.000000 4 H 2.151777 2.450386 1.072289 0.000000 5 H 2.150043 3.079203 1.073948 1.834298 0.000000 6 C 1.388760 2.116785 2.455505 3.421477 2.735694 7 H 2.151896 2.450232 3.421294 4.298950 3.801074 8 H 2.150295 3.079331 2.735736 3.801175 2.578200 9 C 3.140688 4.044052 2.888095 3.685648 2.388578 10 H 4.045824 5.017143 3.656703 4.442105 2.902816 11 C 2.904456 3.667729 2.200000 2.666033 1.877731 12 H 3.709952 4.460746 2.681864 2.881217 2.156107 13 H 2.406442 2.915134 1.875382 2.134378 2.121674 14 C 2.948718 3.724232 3.320354 4.230278 3.138944 15 H 3.770671 4.542132 4.245045 5.214220 3.965500 16 H 2.462347 2.989439 3.164016 3.985259 3.338394 6 7 8 9 10 6 C 0.000000 7 H 1.072273 0.000000 8 H 1.073938 1.834486 0.000000 9 C 2.967664 3.794784 2.488915 0.000000 10 H 3.741208 4.563799 3.013791 1.075560 0.000000 11 C 3.351305 4.277529 3.199473 1.388420 2.116622 12 H 4.264590 5.248824 4.024011 2.151777 2.450386 13 H 3.170177 3.999048 3.370613 2.150043 3.079203 14 C 2.317545 2.827933 1.979112 1.388760 2.116785 15 H 2.815522 3.085135 2.264462 2.151896 2.450232 16 H 1.974115 2.275486 2.173852 2.150295 3.079331 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 H 1.073948 1.834298 0.000000 14 C 2.455505 3.421477 2.735694 0.000000 15 H 3.421294 4.298950 3.801074 1.072273 0.000000 16 H 2.735736 3.801175 2.578200 1.073938 1.834486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558179 -0.051796 -0.184182 2 1 0 2.323331 -0.095939 -0.938783 3 6 0 1.023652 -1.250524 0.268634 4 1 0 1.358424 -2.193240 -0.117396 5 1 0 0.256852 -1.267657 1.020357 6 6 0 1.169310 1.200654 0.272771 7 1 0 1.613685 2.098120 -0.110446 8 1 0 0.409800 1.305999 1.024696 9 6 0 -1.559656 0.038005 0.183190 10 1 0 -2.328314 0.049934 0.935422 11 6 0 -1.109901 -1.196628 -0.265262 12 1 0 -1.511710 -2.112360 0.121766 13 1 0 -0.343943 -1.269789 -1.014475 14 6 0 -1.081756 1.258695 -0.275268 15 1 0 -1.462688 2.186276 0.104538 16 1 0 -0.314404 1.308221 -1.024977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6860468 3.4430158 2.1583816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4297285845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.520651984 A.U. after 13 cycles Convg = 0.4613D-08 -V/T = 2.0014 ********************************************************************** 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 -- -11.17497 -11.17456 -11.17211 -11.17111 -11.16757 Alpha occ. eigenvalues -- -11.16746 -1.09977 -1.04283 -0.96400 -0.87925 Alpha occ. eigenvalues -- -0.78979 -0.73471 -0.66635 -0.64877 -0.60593 Alpha occ. eigenvalues -- -0.60377 -0.54894 -0.53157 -0.52712 -0.51259 Alpha occ. eigenvalues -- -0.43193 -0.33453 -0.24389 Alpha virt. eigenvalues -- 0.09833 0.17318 0.28054 0.28155 0.31230 Alpha virt. eigenvalues -- 0.32019 0.32484 0.34735 0.36064 0.38008 Alpha virt. eigenvalues -- 0.38401 0.39035 0.40023 0.52413 0.54475 Alpha virt. eigenvalues -- 0.55938 0.61016 0.82682 0.90700 0.92275 Alpha virt. eigenvalues -- 0.93292 0.99245 1.02482 1.05369 1.06239 Alpha virt. eigenvalues -- 1.06718 1.06809 1.14920 1.15567 1.18822 Alpha virt. eigenvalues -- 1.19350 1.26121 1.29671 1.33816 1.33923 Alpha virt. eigenvalues -- 1.35732 1.36359 1.40255 1.40308 1.43129 Alpha virt. eigenvalues -- 1.47945 1.56363 1.66622 1.67085 1.67280 Alpha virt. eigenvalues -- 1.77049 1.86896 1.87894 2.13716 2.18845 Alpha virt. eigenvalues -- 2.21783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278851 0.405907 0.408711 -0.046000 -0.046542 0.444159 2 H 0.405907 0.445388 -0.039451 -0.001282 0.001663 -0.037363 3 C 0.408711 -0.039451 5.465242 0.391292 0.401770 -0.094958 4 H -0.046000 -0.001282 0.391292 0.451926 -0.018150 0.002236 5 H -0.046542 0.001663 0.401770 -0.018150 0.427689 0.001806 6 C 0.444159 -0.037363 -0.094958 0.002236 0.001806 5.399311 7 H -0.046710 -0.001395 0.002277 -0.000038 -0.000004 0.390839 8 H -0.048394 0.001662 0.001763 -0.000003 0.001255 0.402185 9 C -0.003837 -0.000109 -0.031783 0.000990 -0.015473 -0.021621 10 H -0.000110 0.000000 0.000038 -0.000005 0.000063 0.000019 11 C -0.030222 0.000031 0.024762 -0.005435 -0.028483 -0.007587 12 H 0.000922 -0.000004 -0.004930 0.000071 -0.001316 0.000042 13 H -0.014776 0.000064 -0.028378 -0.001502 -0.006948 0.000282 14 C -0.023283 0.000029 -0.008300 0.000052 0.000310 0.006360 15 H 0.000628 -0.000002 0.000046 0.000000 -0.000001 -0.001929 16 H -0.011629 0.000029 0.000035 -0.000004 0.000086 -0.019437 7 8 9 10 11 12 1 C -0.046710 -0.048394 -0.003837 -0.000110 -0.030222 0.000922 2 H -0.001395 0.001662 -0.000109 0.000000 0.000031 -0.000004 3 C 0.002277 0.001763 -0.031783 0.000038 0.024762 -0.004930 4 H -0.000038 -0.000003 0.000990 -0.000005 -0.005435 0.000071 5 H -0.000004 0.001255 -0.015473 0.000063 -0.028483 -0.001316 6 C 0.390839 0.402185 -0.021621 0.000019 -0.007587 0.000042 7 H 0.455425 -0.019198 0.000585 -0.000002 0.000038 0.000000 8 H -0.019198 0.430218 -0.010697 0.000027 0.000021 -0.000003 9 C 0.000585 -0.010697 5.278903 0.405931 0.408262 -0.046038 10 H -0.000002 0.000027 0.405931 0.445452 -0.039503 -0.001291 11 C 0.000038 0.000021 0.408262 -0.039503 5.463942 0.391185 12 H 0.000000 -0.000003 -0.046038 -0.001291 0.391185 0.451450 13 H -0.000001 0.000073 -0.046483 0.001662 0.401548 -0.018195 14 C -0.001739 -0.018909 0.444351 -0.037314 -0.094911 0.002232 15 H 0.000040 -0.000632 -0.046673 -0.001404 0.002280 -0.000039 16 H -0.000569 -0.006260 -0.048552 0.001664 0.001753 -0.000003 13 14 15 16 1 C -0.014776 -0.023283 0.000628 -0.011629 2 H 0.000064 0.000029 -0.000002 0.000029 3 C -0.028378 -0.008300 0.000046 0.000035 4 H -0.001502 0.000052 0.000000 -0.000004 5 H -0.006948 0.000310 -0.000001 0.000086 6 C 0.000282 0.006360 -0.001929 -0.019437 7 H -0.000001 -0.001739 0.000040 -0.000569 8 H 0.000073 -0.018909 -0.000632 -0.006260 9 C -0.046483 0.444351 -0.046673 -0.048552 10 H 0.001662 -0.037314 -0.001404 0.001664 11 C 0.401548 -0.094911 0.002280 0.001753 12 H -0.018195 0.002232 -0.000039 -0.000003 13 H 0.427642 0.001835 -0.000005 0.001254 14 C 0.001835 5.400091 0.391014 0.402722 15 H -0.000005 0.391014 0.456008 -0.019256 16 H 0.001254 0.402722 -0.019256 0.430888 Mulliken atomic charges: 1 1 C -0.267675 2 H 0.224835 3 C -0.488137 4 H 0.225853 5 H 0.282277 6 C -0.464343 7 H 0.220452 8 H 0.266893 9 C -0.267755 10 H 0.224773 11 C -0.487681 12 H 0.225918 13 H 0.281927 14 C -0.464540 15 H 0.219925 16 H 0.267278 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042839 3 C 0.019992 6 C 0.023002 9 C -0.042982 11 C 0.020164 14 C 0.022663 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.3259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0030 Y= -0.0778 Z= 0.0037 Tot= 0.0779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4893 YY= -34.9533 ZZ= -41.2057 XY= 0.2906 XZ= -5.9837 YZ= 0.2098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9398 YY= 4.5961 ZZ= -1.6563 XY= 0.2906 XZ= -5.9837 YZ= 0.2098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0258 YYY= -0.0602 ZZZ= 0.0176 XYY= -0.0026 XXY= 0.2549 XXZ= 0.0272 XZZ= 0.0329 YZZ= 0.1442 YYZ= -0.0203 XYZ= 0.3966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.7683 YYYY= -309.6409 ZZZZ= -79.7946 XXXY= 1.5565 XXXZ= -31.5251 YYYX= 0.8063 YYYZ= 1.0390 ZZZX= -10.7585 ZZZY= 0.3895 XXYY= -122.5429 XXZZ= -90.8166 YYZZ= -72.9015 XXYZ= 0.2654 YYXZ= -10.4079 ZZXY= 0.1012 N-N= 2.264297285845D+02 E-N=-9.907151547771D+02 KE= 2.312013959896D+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 0.014139987 -0.004789103 -0.021167727 2 1 -0.000124877 -0.000503064 0.002441320 3 6 0.006273004 -0.013706661 -0.010048079 4 1 0.000259321 0.000009220 -0.000534509 5 1 0.001075886 0.019269413 -0.037238764 6 6 -0.021319677 0.000432674 -0.009041973 7 1 -0.000224789 -0.000171833 0.002141582 8 1 0.005223795 0.016053618 -0.027659087 9 6 0.013938482 0.000726635 0.022328884 10 1 0.000208110 0.000486514 -0.002463647 11 6 0.010152850 0.011617333 0.010527874 12 1 0.000236668 0.000246081 -0.000410505 13 1 -0.007431403 -0.018046470 0.037066261 14 6 -0.020474128 0.005291558 0.007530970 15 1 -0.000080575 0.000051689 -0.001629643 16 1 -0.001852656 -0.016967604 0.028157045 ------------------------------------------------------------------- Cartesian Forces: Max 0.037238764 RMS 0.013501939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020638887 RMS 0.005546159 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02221 0.02693 0.02921 0.02992 0.03136 Eigenvalues --- 0.03472 0.03721 0.04479 0.04484 0.04741 Eigenvalues --- 0.04832 0.05411 0.06033 0.06476 0.07754 Eigenvalues --- 0.08612 0.09863 0.11071 0.11498 0.12640 Eigenvalues --- 0.12799 0.14203 0.14612 0.15511 0.15744 Eigenvalues --- 0.16627 0.30564 0.31034 0.31566 0.32506 Eigenvalues --- 0.36536 0.36536 0.36942 0.36942 0.36944 Eigenvalues --- 0.36944 0.39573 0.40123 0.44267 0.45610 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.88831546D-02 EMin= 2.22079216D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.02307032 RMS(Int)= 0.00064553 Iteration 2 RMS(Cart)= 0.00045288 RMS(Int)= 0.00031334 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00031334 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00001839 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00002054 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00002317 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00002490 Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.00002591 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00015 0.00000 0.00024 0.00024 2.03276 R2 2.62373 -0.00673 0.00000 -0.00696 -0.00731 2.61643 R3 2.62438 -0.02028 0.00000 -0.02585 -0.02571 2.59866 R4 4.54752 0.00910 0.00000 0.06452 0.06439 4.61191 R5 2.02633 -0.00026 0.00000 -0.00043 -0.00043 2.02590 R6 2.02947 -0.01070 0.00000 -0.02695 -0.02693 2.00254 R7 4.15740 0.00089 0.00000 0.00000 0.00000 4.15740 R8 3.54396 0.01791 0.00000 0.11514 0.11512 3.65908 R9 4.51376 0.01014 0.00000 0.07182 0.07169 4.58544 R10 3.54840 0.01751 0.00000 0.11378 0.11376 3.66216 R11 2.02630 0.00007 0.00000 0.00011 0.00011 2.02641 R12 2.02945 -0.00860 0.00000 -0.02104 -0.02068 2.00877 R13 4.37953 0.00246 0.00000 0.00000 0.00001 4.37953 R14 3.73054 0.01848 0.00000 0.12940 0.12908 3.85962 R15 3.73998 0.01803 0.00000 0.12739 0.12708 3.86706 R16 2.03251 0.00015 0.00000 0.00025 0.00025 2.03276 R17 2.62373 -0.00653 0.00000 -0.00645 -0.00678 2.61695 R18 2.62438 -0.02064 0.00000 -0.02644 -0.02627 2.59811 R19 2.02633 -0.00023 0.00000 -0.00038 -0.00038 2.02595 R20 2.02947 -0.01052 0.00000 -0.02631 -0.02630 2.00317 R21 2.02630 0.00005 0.00000 0.00008 0.00008 2.02638 R22 2.02945 -0.00897 0.00000 -0.02159 -0.02119 2.00826 A1 2.05699 0.00126 0.00000 0.01212 0.01221 2.06920 A2 2.05676 0.00051 0.00000 0.00084 0.00083 2.05759 A3 1.87493 -0.00199 0.00000 -0.01549 -0.01564 1.85930 A4 2.16944 -0.00176 0.00000 -0.01296 -0.01310 2.15634 A5 1.92693 -0.00167 0.00000 -0.01316 -0.01330 1.91364 A6 2.11933 -0.00031 0.00000 -0.00272 -0.00271 2.11663 A7 2.11407 0.00134 0.00000 0.00062 -0.00040 2.11367 A8 1.84737 -0.00227 0.00000 -0.00699 -0.00723 1.84014 A9 2.04978 -0.00103 0.00000 0.00212 0.00224 2.05202 A10 1.81002 -0.00081 0.00000 -0.00543 -0.00579 1.80423 A11 1.54312 -0.00013 0.00000 0.00252 0.00270 1.54582 A12 1.52885 0.00503 0.00000 0.05011 0.05008 1.57893 A13 1.86392 -0.00608 0.00000 -0.03850 -0.03878 1.82515 A14 2.11904 -0.00190 0.00000 -0.00862 -0.00885 2.11019 A15 2.11399 0.00298 0.00000 0.01278 0.01221 2.12620 A16 1.78929 -0.00010 0.00000 0.00075 0.00051 1.78980 A17 1.61410 0.00055 0.00000 0.00090 0.00098 1.61508 A18 2.05016 -0.00108 0.00000 -0.00412 -0.00483 2.04533 A19 1.87241 -0.00132 0.00000 -0.00571 -0.00588 1.86653 A20 1.60173 -0.00070 0.00000 -0.00731 -0.00706 1.59467 A21 1.49411 0.00499 0.00000 0.05841 0.05790 1.55201 A22 1.88014 -0.00222 0.00000 -0.01640 -0.01649 1.86365 A23 1.91184 -0.00103 0.00000 -0.01056 -0.01067 1.90117 A24 2.05699 0.00120 0.00000 0.01212 0.01222 2.06921 A25 2.05676 0.00030 0.00000 0.00068 0.00067 2.05743 A26 2.16944 -0.00151 0.00000 -0.01280 -0.01296 2.15648 A27 1.83128 -0.00165 0.00000 -0.00354 -0.00376 1.82752 A28 1.82853 -0.00149 0.00000 -0.00844 -0.00886 1.81967 A29 1.56412 -0.00084 0.00000 -0.00138 -0.00119 1.56293 A30 1.52671 0.00515 0.00000 0.05051 0.05050 1.57721 A31 2.11933 -0.00048 0.00000 -0.00358 -0.00355 2.11579 A32 2.11407 0.00174 0.00000 0.00144 0.00032 2.11439 A33 2.04978 -0.00126 0.00000 0.00216 0.00232 2.05210 A34 1.86353 -0.00638 0.00000 -0.03879 -0.03909 1.82443 A35 1.80716 -0.00103 0.00000 -0.00268 -0.00295 1.80421 A36 1.85768 -0.00072 0.00000 -0.00376 -0.00389 1.85379 A37 1.63436 -0.00057 0.00000 -0.00356 -0.00341 1.63095 A38 1.58520 0.00003 0.00000 -0.00441 -0.00424 1.58096 A39 1.48964 0.00526 0.00000 0.05930 0.05883 1.54847 A40 2.11904 -0.00172 0.00000 -0.00812 -0.00836 2.11068 A41 2.11399 0.00288 0.00000 0.01261 0.01210 2.12609 A42 2.05016 -0.00116 0.00000 -0.00445 -0.00517 2.04499 D1 -0.00004 0.00121 0.00000 0.01410 0.01398 0.01394 D2 -3.14098 -0.00380 0.00000 -0.03228 -0.03248 3.10973 D3 -2.05121 0.00439 0.00000 0.02893 0.02934 -2.02187 D4 3.14099 0.00107 0.00000 0.00286 0.00261 -3.13959 D5 0.00004 -0.00394 0.00000 -0.04352 -0.04385 -0.04381 D6 1.08981 0.00425 0.00000 0.01769 0.01797 1.10778 D7 0.00007 -0.00073 0.00000 -0.01256 -0.01258 -0.01251 D8 3.14098 0.00481 0.00000 0.04754 0.04787 -3.09434 D9 2.08542 -0.00369 0.00000 -0.02463 -0.02510 2.06032 D10 1.63364 -0.00137 0.00000 -0.02130 -0.02096 1.61268 D11 -3.14095 -0.00059 0.00000 -0.00133 -0.00128 3.14095 D12 -0.00004 0.00495 0.00000 0.05877 0.05916 0.05913 D13 -1.05560 -0.00355 0.00000 -0.01340 -0.01380 -1.06940 D14 -1.50738 -0.00123 0.00000 -0.01007 -0.00966 -1.51704 D15 -2.16252 0.00311 0.00000 0.01992 0.01977 -2.14275 D16 0.97839 0.00865 0.00000 0.08002 0.08021 1.05861 D17 -0.07717 0.00015 0.00000 0.00785 0.00725 -0.06992 D18 -0.52895 0.00247 0.00000 0.01118 0.01139 -0.51756 D19 -3.11549 0.00048 0.00000 -0.01617 -0.01619 -3.13169 D20 -0.85142 -0.00155 0.00000 -0.03606 -0.03557 -0.88698 D21 0.99992 0.00491 0.00000 0.04733 0.04701 1.04693 D22 -2.14105 0.00010 0.00000 0.00274 0.00222 -2.13883 D23 -0.62328 0.00265 0.00000 0.03160 0.03132 -0.59197 D24 -0.85779 -0.00254 0.00000 -0.02263 -0.02286 -0.88065 D25 -3.10801 -0.00024 0.00000 -0.01178 -0.01184 -3.11985 D26 -3.10649 -0.00049 0.00000 -0.01261 -0.01268 -3.11917 D27 0.92649 0.00181 0.00000 -0.00176 -0.00167 0.92482 D28 -3.11891 0.00038 0.00000 -0.01558 -0.01566 -3.13457 D29 -0.86174 -0.00155 0.00000 -0.03397 -0.03357 -0.89531 D30 0.83290 0.00417 0.00000 0.01481 0.01515 0.84805 D31 3.08525 0.00116 0.00000 0.00163 0.00156 3.08680 D32 3.08292 0.00117 0.00000 0.00203 0.00195 3.08488 D33 -0.94791 -0.00184 0.00000 -0.01115 -0.01164 -0.95955 D34 -2.06242 0.00486 0.00000 0.03079 0.03126 -2.03115 D35 -0.00004 0.00120 0.00000 0.01435 0.01424 0.01421 D36 -3.14098 -0.00383 0.00000 -0.03296 -0.03316 3.10905 D37 1.07860 0.00472 0.00000 0.01923 0.01957 1.09817 D38 3.14099 0.00107 0.00000 0.00278 0.00254 -3.13966 D39 0.00004 -0.00396 0.00000 -0.04453 -0.04486 -0.04481 D40 -0.07570 0.00020 0.00000 0.00746 0.00689 -0.06881 D41 -0.52985 0.00259 0.00000 0.01152 0.01169 -0.51816 D42 -2.15645 0.00307 0.00000 0.01969 0.01952 -2.13693 D43 0.98446 0.00848 0.00000 0.07904 0.07922 1.06368 D44 2.08082 -0.00350 0.00000 -0.02369 -0.02411 2.05672 D45 1.62667 -0.00111 0.00000 -0.01963 -0.01931 1.60736 D46 0.00007 -0.00063 0.00000 -0.01146 -0.01148 -0.01141 D47 3.14098 0.00477 0.00000 0.04789 0.04822 -3.09398 D48 -1.06020 -0.00337 0.00000 -0.01213 -0.01249 -1.07268 D49 -1.51435 -0.00098 0.00000 -0.00807 -0.00769 -1.52204 D50 -3.14095 -0.00050 0.00000 0.00010 0.00014 -3.14081 D51 -0.00004 0.00490 0.00000 0.05945 0.05984 0.05980 D52 -0.61783 0.00244 0.00000 0.03023 0.03000 -0.58783 D53 0.98278 0.00547 0.00000 0.05110 0.05081 1.03359 D54 -2.15819 0.00063 0.00000 0.00561 0.00508 -2.15310 Item Value Threshold Converged? Maximum Force 0.020527 0.000450 NO RMS Force 0.005582 0.000300 NO Maximum Displacement 0.113896 0.001800 NO RMS Displacement 0.023150 0.001200 NO Predicted change in Energy=-1.475178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130550 1.324427 0.720335 2 1 0 0.258331 2.350247 1.017779 3 6 0 -1.153633 0.850994 0.511239 4 1 0 -2.007677 1.488397 0.628043 5 1 0 -1.324630 -0.144203 0.189829 6 6 0 1.258150 0.549611 0.581675 7 1 0 2.233478 0.960705 0.753816 8 1 0 1.207820 -0.459083 0.250065 9 6 0 -0.355486 -1.524323 1.934534 10 1 0 -0.503771 -2.547954 1.639061 11 6 0 -1.462482 -0.699165 2.041474 12 1 0 -2.450773 -1.067285 1.848745 13 1 0 -1.366987 0.308116 2.357595 14 6 0 0.931677 -1.103807 2.172478 15 1 0 1.758897 -1.779324 2.076353 16 1 0 1.146159 -0.118656 2.508426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075690 0.000000 3 C 1.384553 2.120846 0.000000 4 H 2.146490 2.455499 1.072062 0.000000 5 H 2.134446 3.068151 1.059699 1.823175 0.000000 6 C 1.375153 2.105258 2.431561 3.398395 2.702901 7 H 2.134413 2.429343 3.397558 4.275707 3.768161 8 H 2.136018 3.063209 2.713112 3.778223 2.552661 9 C 3.134627 4.028586 2.881828 3.676021 2.426513 10 H 4.030106 4.995916 3.639664 4.424480 2.924398 11 C 2.894492 3.648023 2.200000 2.660912 1.937931 12 H 3.695514 4.439513 2.674189 2.866697 2.207324 13 H 2.440518 2.933781 1.936302 2.189725 2.214858 14 C 2.940551 3.703676 3.305976 4.212434 3.153198 15 H 3.758134 4.519473 4.225043 5.192560 3.967460 16 H 2.512213 3.017573 3.196563 4.008134 3.388413 6 7 8 9 10 6 C 0.000000 7 H 1.072332 0.000000 8 H 1.062997 1.822509 0.000000 9 C 2.955546 3.777856 2.533002 0.000000 10 H 3.717169 4.537277 3.036814 1.075692 0.000000 11 C 3.330510 4.251277 3.224485 1.384832 2.121105 12 H 4.239803 5.220519 4.038687 2.146269 2.455029 13 H 3.178609 3.995164 3.414661 2.135403 3.068969 14 C 2.317549 2.823031 2.046362 1.374860 2.104900 15 H 2.812251 3.079301 2.319925 2.134422 2.429338 16 H 2.042423 2.329365 2.284707 2.135460 3.062606 11 12 13 14 15 11 C 0.000000 12 H 1.072089 0.000000 13 H 1.060031 1.823526 0.000000 14 C 2.431644 3.398103 2.704006 0.000000 15 H 3.397830 4.275527 3.769304 1.072314 0.000000 16 H 2.712940 3.777962 2.553583 1.062726 1.822074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554404 -0.038654 -0.193671 2 1 0 2.301107 -0.069938 -0.967339 3 6 0 1.033443 -1.233922 0.272079 4 1 0 1.369671 -2.175707 -0.114324 5 1 0 0.317212 -1.251631 1.052886 6 6 0 1.159517 1.194367 0.269762 7 1 0 1.592375 2.094191 -0.121197 8 1 0 0.457756 1.297144 1.061552 9 6 0 -1.555584 0.029235 0.192663 10 1 0 -2.304954 0.040077 0.964312 11 6 0 -1.098561 -1.193716 -0.269162 12 1 0 -1.486887 -2.114659 0.118706 13 1 0 -0.382490 -1.252638 -1.048545 14 6 0 -1.093443 1.237922 -0.271816 15 1 0 -1.476999 2.160856 0.116685 16 1 0 -0.385451 1.300909 -1.061859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7397576 3.4418670 2.1787362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0888659535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.537981629 A.U. after 12 cycles Convg = 0.7107D-08 -V/T = 2.0009 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 0.009323628 -0.000476287 -0.018279585 2 1 -0.001231204 -0.000724745 0.002991362 3 6 0.000839604 -0.008701140 -0.002801577 4 1 -0.000269593 -0.000208235 -0.000794387 5 1 -0.000554205 0.009014805 -0.037297553 6 6 -0.008759429 0.001016178 -0.005966615 7 1 0.000477376 -0.000916879 0.002065996 8 1 0.003655942 0.007912618 -0.025794436 9 6 0.007804557 -0.001978809 0.018978543 10 1 -0.000777437 0.001023561 -0.003115131 11 6 0.004180329 0.008241632 0.002980308 12 1 -0.000250042 0.000614154 0.000006296 13 1 -0.006128143 -0.008109950 0.036965559 14 6 -0.008243380 0.001168767 0.005415811 15 1 0.000785570 0.000531949 -0.001559313 16 1 -0.000853572 -0.008407620 0.026204722 ------------------------------------------------------------------- Cartesian Forces: Max 0.037297553 RMS 0.010907720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015218734 RMS 0.004059147 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.73D-02 DEPred=-1.48D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1122D+00 Trust test= 1.17D+00 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04275232 RMS(Int)= 0.00741993 Iteration 2 RMS(Cart)= 0.00525698 RMS(Int)= 0.00186051 Iteration 3 RMS(Cart)= 0.00002034 RMS(Int)= 0.00186037 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00186037 Iteration 1 RMS(Cart)= 0.00014875 RMS(Int)= 0.00018076 Iteration 2 RMS(Cart)= 0.00008070 RMS(Int)= 0.00020190 Iteration 3 RMS(Cart)= 0.00004387 RMS(Int)= 0.00022798 Iteration 4 RMS(Cart)= 0.00002391 RMS(Int)= 0.00024518 Iteration 5 RMS(Cart)= 0.00001307 RMS(Int)= 0.00025527 Iteration 6 RMS(Cart)= 0.00000716 RMS(Int)= 0.00026098 Iteration 7 RMS(Cart)= 0.00000394 RMS(Int)= 0.00026417 Iteration 8 RMS(Cart)= 0.00000218 RMS(Int)= 0.00026594 Iteration 9 RMS(Cart)= 0.00000121 RMS(Int)= 0.00026692 Iteration 10 RMS(Cart)= 0.00000068 RMS(Int)= 0.00026746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03276 -0.00001 0.00049 0.00000 0.00049 2.03325 R2 2.61643 -0.00048 -0.01461 0.00000 -0.01675 2.59968 R3 2.59866 -0.00747 -0.05143 0.00000 -0.05056 2.54810 R4 4.61191 0.00847 0.12879 0.00000 0.12811 4.74002 R5 2.02590 0.00000 -0.00086 0.00000 -0.00086 2.02504 R6 2.00254 -0.00179 -0.05385 0.00000 -0.05377 1.94878 R7 4.15740 -0.00047 0.00000 0.00000 0.00000 4.15740 R8 3.65908 0.01468 0.23024 0.00000 0.22957 3.88865 R9 4.58544 0.00916 0.14337 0.00000 0.14259 4.72804 R10 3.66216 0.01442 0.22752 0.00000 0.22684 3.88900 R11 2.02641 0.00041 0.00022 0.00000 0.00022 2.02664 R12 2.00877 -0.00183 -0.04135 0.00000 -0.03933 1.96944 R13 4.37953 0.00199 0.00001 0.00000 0.00000 4.37953 R14 3.85962 0.01522 0.25817 0.00000 0.25539 4.11501 R15 3.86706 0.01489 0.25417 0.00000 0.25147 4.11854 R16 2.03276 -0.00001 0.00050 0.00000 0.00050 2.03326 R17 2.61695 -0.00051 -0.01356 0.00000 -0.01558 2.60137 R18 2.59811 -0.00750 -0.05254 0.00000 -0.05149 2.54661 R19 2.02595 0.00002 -0.00076 0.00000 -0.00076 2.02520 R20 2.00317 -0.00186 -0.05260 0.00000 -0.05257 1.95060 R21 2.02638 0.00041 0.00015 0.00000 0.00015 2.02653 R22 2.00826 -0.00193 -0.04238 0.00000 -0.04018 1.96808 A1 2.06920 0.00047 0.02443 0.00000 0.02508 2.09428 A2 2.05759 0.00013 0.00166 0.00000 0.00158 2.05917 A3 1.85930 -0.00329 -0.03127 0.00000 -0.03209 1.82720 A4 2.15634 -0.00060 -0.02620 0.00000 -0.02713 2.12921 A5 1.91364 0.00046 -0.02660 0.00000 -0.02726 1.88637 A6 2.11663 0.00013 -0.00541 0.00000 -0.00542 2.11121 A7 2.11367 0.00047 -0.00080 0.00000 -0.00688 2.10679 A8 1.84014 -0.00188 -0.01446 0.00000 -0.01594 1.82420 A9 2.05202 -0.00078 0.00448 0.00000 0.00510 2.05713 A10 1.80423 -0.00092 -0.01158 0.00000 -0.01378 1.79044 A11 1.54582 -0.00099 0.00540 0.00000 0.00610 1.55192 A12 1.57893 0.00688 0.10016 0.00000 0.10023 1.67916 A13 1.82515 -0.00671 -0.07755 0.00000 -0.07951 1.74564 A14 2.11019 -0.00037 -0.01770 0.00000 -0.01900 2.09119 A15 2.12620 0.00096 0.02443 0.00000 0.02064 2.14684 A16 1.78980 -0.00076 0.00102 0.00000 -0.00052 1.78927 A17 1.61508 -0.00076 0.00196 0.00000 0.00220 1.61728 A18 2.04533 -0.00082 -0.00966 0.00000 -0.01373 2.03159 A19 1.86653 -0.00130 -0.01176 0.00000 -0.01291 1.85362 A20 1.59467 -0.00107 -0.01412 0.00000 -0.01282 1.58185 A21 1.55201 0.00580 0.11580 0.00000 0.11323 1.66524 A22 1.86365 -0.00352 -0.03298 0.00000 -0.03349 1.83016 A23 1.90117 0.00099 -0.02135 0.00000 -0.02184 1.87933 A24 2.06921 0.00042 0.02445 0.00000 0.02519 2.09440 A25 2.05743 0.00004 0.00134 0.00000 0.00127 2.05870 A26 2.15648 -0.00046 -0.02591 0.00000 -0.02695 2.12953 A27 1.82752 -0.00138 -0.00752 0.00000 -0.00886 1.81866 A28 1.81967 -0.00149 -0.01772 0.00000 -0.02022 1.79945 A29 1.56293 -0.00161 -0.00238 0.00000 -0.00157 1.56136 A30 1.57721 0.00702 0.10099 0.00000 0.10119 1.67840 A31 2.11579 0.00005 -0.00709 0.00000 -0.00699 2.10880 A32 2.11439 0.00073 0.00065 0.00000 -0.00601 2.10838 A33 2.05210 -0.00097 0.00464 0.00000 0.00551 2.05761 A34 1.82443 -0.00685 -0.07819 0.00000 -0.08032 1.74411 A35 1.80421 -0.00147 -0.00590 0.00000 -0.00758 1.79663 A36 1.85379 -0.00080 -0.00779 0.00000 -0.00875 1.84504 A37 1.63095 -0.00157 -0.00682 0.00000 -0.00614 1.62481 A38 1.58096 -0.00048 -0.00848 0.00000 -0.00762 1.57334 A39 1.54847 0.00598 0.11765 0.00000 0.11529 1.66376 A40 2.11068 -0.00027 -0.01672 0.00000 -0.01811 2.09257 A41 2.12609 0.00087 0.02420 0.00000 0.02075 2.14684 A42 2.04499 -0.00083 -0.01034 0.00000 -0.01445 2.03054 D1 0.01394 0.00114 0.02796 0.00000 0.02725 0.04120 D2 3.10973 -0.00385 -0.06496 0.00000 -0.06599 3.04373 D3 -2.02187 0.00382 0.05868 0.00000 0.06118 -1.96069 D4 -3.13959 0.00094 0.00522 0.00000 0.00369 -3.13590 D5 -0.04381 -0.00404 -0.08771 0.00000 -0.08955 -0.13336 D6 1.10778 0.00362 0.03594 0.00000 0.03762 1.14540 D7 -0.01251 -0.00073 -0.02516 0.00000 -0.02514 -0.03765 D8 -3.09434 0.00394 0.09573 0.00000 0.09779 -2.99654 D9 2.06032 -0.00325 -0.05020 0.00000 -0.05288 2.00745 D10 1.61268 -0.00246 -0.04192 0.00000 -0.04012 1.57257 D11 3.14095 -0.00054 -0.00257 0.00000 -0.00219 3.13876 D12 0.05913 0.00414 0.11833 0.00000 0.12074 0.17987 D13 -1.06940 -0.00306 -0.02760 0.00000 -0.02993 -1.09933 D14 -1.51704 -0.00227 -0.01932 0.00000 -0.01717 -1.53421 D15 -2.14275 0.00324 0.03954 0.00000 0.03870 -2.10405 D16 1.05861 0.00792 0.16043 0.00000 0.16164 1.22024 D17 -0.06992 0.00072 0.01450 0.00000 0.01097 -0.05895 D18 -0.51756 0.00151 0.02278 0.00000 0.02373 -0.49383 D19 -3.13169 -0.00071 -0.03239 0.00000 -0.03278 3.11872 D20 -0.88698 -0.00252 -0.07113 0.00000 -0.06837 -0.95535 D21 1.04693 0.00398 0.09402 0.00000 0.09167 1.13860 D22 -2.13883 -0.00080 0.00443 0.00000 0.00099 -2.13784 D23 -0.59197 0.00167 0.06263 0.00000 0.06097 -0.53099 D24 -0.88065 -0.00190 -0.04571 0.00000 -0.04718 -0.92782 D25 -3.11985 -0.00043 -0.02369 0.00000 -0.02427 3.13907 D26 -3.11917 -0.00057 -0.02535 0.00000 -0.02591 3.13811 D27 0.92482 0.00090 -0.00333 0.00000 -0.00300 0.92182 D28 -3.13457 -0.00080 -0.03133 0.00000 -0.03201 3.11661 D29 -0.89531 -0.00248 -0.06715 0.00000 -0.06494 -0.96026 D30 0.84805 0.00234 0.03030 0.00000 0.03231 0.88036 D31 3.08680 0.00078 0.00311 0.00000 0.00273 3.08953 D32 3.08488 0.00080 0.00390 0.00000 0.00344 3.08832 D33 -0.95955 -0.00075 -0.02329 0.00000 -0.02614 -0.98569 D34 -2.03115 0.00419 0.06253 0.00000 0.06535 -1.96580 D35 0.01421 0.00113 0.02848 0.00000 0.02786 0.04206 D36 3.10905 -0.00387 -0.06632 0.00000 -0.06722 3.04183 D37 1.09817 0.00402 0.03913 0.00000 0.04112 1.13929 D38 -3.13966 0.00096 0.00509 0.00000 0.00363 -3.13603 D39 -0.04481 -0.00405 -0.08971 0.00000 -0.09145 -0.13626 D40 -0.06881 0.00081 0.01379 0.00000 0.01043 -0.05838 D41 -0.51816 0.00168 0.02338 0.00000 0.02412 -0.49404 D42 -2.13693 0.00321 0.03904 0.00000 0.03807 -2.09887 D43 1.06368 0.00781 0.15845 0.00000 0.15957 1.22325 D44 2.05672 -0.00308 -0.04822 0.00000 -0.05061 2.00610 D45 1.60736 -0.00222 -0.03862 0.00000 -0.03693 1.57044 D46 -0.01141 -0.00068 -0.02296 0.00000 -0.02298 -0.03439 D47 -3.09398 0.00391 0.09644 0.00000 0.09853 -2.99545 D48 -1.07268 -0.00291 -0.02497 0.00000 -0.02702 -1.09970 D49 -1.52204 -0.00205 -0.01538 0.00000 -0.01333 -1.53537 D50 -3.14081 -0.00051 0.00028 0.00000 0.00062 -3.14019 D51 0.05980 0.00409 0.11968 0.00000 0.12212 0.18193 D52 -0.58783 0.00148 0.06001 0.00000 0.05867 -0.52916 D53 1.03359 0.00443 0.10162 0.00000 0.09937 1.13295 D54 -2.15310 -0.00037 0.01017 0.00000 0.00669 -2.14641 Item Value Threshold Converged? Maximum Force 0.015008 0.000450 NO RMS Force 0.004084 0.000300 NO Maximum Displacement 0.219509 0.001800 NO RMS Displacement 0.046492 0.001200 NO Predicted change in Energy=-2.438955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128171 1.311093 0.707379 2 1 0 0.265995 2.326851 1.034343 3 6 0 -1.139967 0.825919 0.486127 4 1 0 -1.998958 1.456701 0.598319 5 1 0 -1.281987 -0.116070 0.091210 6 6 0 1.223708 0.537792 0.566046 7 1 0 2.196193 0.953000 0.745000 8 1 0 1.196951 -0.411546 0.136872 9 6 0 -0.350687 -1.511202 1.947586 10 1 0 -0.485240 -2.528095 1.622766 11 6 0 -1.438990 -0.676482 2.065170 12 1 0 -2.430184 -1.036177 1.873674 13 1 0 -1.337220 0.272509 2.458261 14 6 0 0.905138 -1.085965 2.188686 15 1 0 1.728536 -1.765217 2.085423 16 1 0 1.118165 -0.164414 2.624585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075948 0.000000 3 C 1.375689 2.128395 0.000000 4 H 2.134895 2.465216 1.071606 0.000000 5 H 2.098810 3.041974 1.031247 1.801336 0.000000 6 C 1.348395 2.082607 2.382512 3.351270 2.632776 7 H 2.099133 2.386808 3.348601 4.227827 3.697037 8 H 2.106004 3.028358 2.667299 3.730565 2.496903 9 C 3.119739 3.993114 2.867222 3.653187 2.501969 10 H 3.994192 4.947838 3.601392 4.383998 2.966199 11 C 2.872289 3.604107 2.200000 2.648714 2.057968 12 H 3.662663 4.391333 2.656566 2.833183 2.311305 13 H 2.508309 2.969538 2.057785 2.302084 2.399369 14 C 2.922983 3.659005 3.276653 4.174708 3.181764 15 H 3.731468 4.470885 4.183305 5.146498 3.969864 16 H 2.613979 3.075949 3.263881 4.055887 3.490137 6 7 8 9 10 6 C 0.000000 7 H 1.072450 0.000000 8 H 1.042184 1.797300 0.000000 9 C 2.930145 3.742339 2.623569 0.000000 10 H 3.665627 4.480913 3.085033 1.075957 0.000000 11 C 3.288129 4.196739 3.276692 1.376586 2.129280 12 H 4.187862 5.160822 4.069736 2.134343 2.464058 13 H 3.195185 3.985391 3.504112 2.101348 3.044225 14 C 2.317549 2.812193 2.179435 1.347610 2.081624 15 H 2.804854 3.066617 2.431432 2.099211 2.386805 16 H 2.177571 2.437950 2.501200 2.104683 3.026803 11 12 13 14 15 11 C 0.000000 12 H 1.071688 0.000000 13 H 1.032211 1.802490 0.000000 14 C 2.382828 3.350535 2.635582 0.000000 15 H 3.349474 4.227444 3.700027 1.072395 0.000000 16 H 2.667246 3.730230 2.499496 1.041463 1.796057 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544561 -0.015765 -0.214821 2 1 0 2.249637 -0.023048 -1.027520 3 6 0 1.050835 -1.201492 0.277933 4 1 0 1.386008 -2.142217 -0.110700 5 1 0 0.442328 -1.213176 1.110431 6 6 0 1.142365 1.179214 0.263125 7 1 0 1.552395 2.082195 -0.145103 8 1 0 0.563760 1.280736 1.123972 9 6 0 -1.545453 0.013472 0.213819 10 1 0 -2.252077 0.024261 1.025145 11 6 0 -1.078200 -1.185132 -0.276090 12 1 0 -1.438068 -2.115864 0.114741 13 1 0 -0.469248 -1.214340 -1.109028 14 6 0 -1.114319 1.197392 -0.264207 15 1 0 -1.500479 2.111022 0.143460 16 1 0 -0.532990 1.284299 -1.123944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8542314 3.4417266 2.2220034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5846298514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.561887773 A.U. after 12 cycles Convg = 0.5467D-08 -V/T = 1.9997 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 -0.001785918 0.011397676 -0.011260126 2 1 -0.003503109 -0.001239390 0.004147708 3 6 -0.011088423 0.005050432 0.015191092 4 1 -0.001475577 -0.000542839 -0.001555905 5 1 -0.004348455 -0.014682406 -0.041146696 6 6 0.019569630 0.002465092 0.001338244 7 1 0.002160382 -0.002363999 0.002169864 8 1 0.000766615 -0.010074680 -0.025257357 9 6 -0.006778603 -0.009990845 0.010806833 10 1 -0.002769688 0.002184978 -0.004485412 11 6 -0.009572064 -0.001812158 -0.015728469 12 1 -0.001408560 0.001307601 0.001058357 13 1 -0.003415602 0.014991545 0.040399730 14 6 0.019199922 -0.008292526 0.000295365 15 1 0.002793430 0.001356462 -0.001641333 16 1 0.001656020 0.010245057 0.025668104 ------------------------------------------------------------------- Cartesian Forces: Max 0.041146696 RMS 0.012479596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022934810 RMS 0.005966824 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.556 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.93371. Iteration 1 RMS(Cart)= 0.04137114 RMS(Int)= 0.00512554 Iteration 2 RMS(Cart)= 0.00346404 RMS(Int)= 0.00225286 Iteration 3 RMS(Cart)= 0.00000948 RMS(Int)= 0.00225283 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00225283 Iteration 1 RMS(Cart)= 0.00026985 RMS(Int)= 0.00032710 Iteration 2 RMS(Cart)= 0.00014782 RMS(Int)= 0.00036532 Iteration 3 RMS(Cart)= 0.00008107 RMS(Int)= 0.00041291 Iteration 4 RMS(Cart)= 0.00004452 RMS(Int)= 0.00044457 Iteration 5 RMS(Cart)= 0.00002449 RMS(Int)= 0.00046329 Iteration 6 RMS(Cart)= 0.00001350 RMS(Int)= 0.00047395 Iteration 7 RMS(Cart)= 0.00000746 RMS(Int)= 0.00047992 Iteration 8 RMS(Cart)= 0.00000414 RMS(Int)= 0.00048325 Iteration 9 RMS(Cart)= 0.00000230 RMS(Int)= 0.00048510 Iteration 10 RMS(Cart)= 0.00000128 RMS(Int)= 0.00048613 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00048670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 -0.00036 0.00046 0.00000 0.00046 2.03370 R2 2.59968 0.01375 -0.01564 0.00000 -0.01840 2.58127 R3 2.54810 0.02230 -0.04721 0.00000 -0.04613 2.50197 R4 4.74002 0.00747 0.11962 0.00000 0.11896 4.85897 R5 2.02504 0.00070 -0.00080 0.00000 -0.00080 2.02424 R6 1.94878 0.02119 -0.05020 0.00000 -0.05002 1.89875 R7 4.15740 -0.00382 0.00000 0.00000 0.00000 4.15740 R8 3.88865 0.00862 0.21435 0.00000 0.21255 4.10120 R9 4.72804 0.00756 0.13314 0.00000 0.13229 4.86032 R10 3.88900 0.00863 0.21180 0.00000 0.20993 4.09893 R11 2.02664 0.00141 0.00021 0.00000 0.00021 2.02685 R12 1.96944 0.01412 -0.03672 0.00000 -0.03440 1.93505 R13 4.37953 0.00035 0.00000 0.00000 0.00000 4.37953 R14 4.11501 0.00991 0.23846 0.00000 0.23380 4.34881 R15 4.11854 0.00977 0.23480 0.00000 0.23032 4.34886 R16 2.03326 -0.00036 0.00047 0.00000 0.00047 2.03373 R17 2.60137 0.01316 -0.01455 0.00000 -0.01717 2.58420 R18 2.54661 0.02293 -0.04808 0.00000 -0.04683 2.49978 R19 2.02520 0.00067 -0.00071 0.00000 -0.00071 2.02449 R20 1.95060 0.02054 -0.04909 0.00000 -0.04900 1.90160 R21 2.02653 0.00144 0.00014 0.00000 0.00014 2.02668 R22 1.96808 0.01452 -0.03752 0.00000 -0.03501 1.93307 A1 2.09428 -0.00111 0.02342 0.00000 0.02443 2.11871 A2 2.05917 -0.00058 0.00148 0.00000 0.00133 2.06051 A3 1.82720 -0.00584 -0.02996 0.00000 -0.03082 1.79638 A4 2.12921 0.00168 -0.02533 0.00000 -0.02667 2.10254 A5 1.88637 0.00492 -0.02546 0.00000 -0.02594 1.86043 A6 2.11121 0.00090 -0.00506 0.00000 -0.00529 2.10592 A7 2.10679 -0.00095 -0.00643 0.00000 -0.01364 2.09314 A8 1.82420 -0.00057 -0.01488 0.00000 -0.01674 1.80747 A9 2.05713 -0.00048 0.00477 0.00000 0.00532 2.06245 A10 1.79044 -0.00079 -0.01287 0.00000 -0.01559 1.77486 A11 1.55192 -0.00289 0.00570 0.00000 0.00586 1.55778 A12 1.67916 0.01048 0.09359 0.00000 0.09420 1.77336 A13 1.74564 -0.00778 -0.07424 0.00000 -0.07730 1.66834 A14 2.09119 0.00280 -0.01775 0.00000 -0.01932 2.07186 A15 2.14684 -0.00285 0.01927 0.00000 0.01411 2.16095 A16 1.78927 -0.00193 -0.00049 0.00000 -0.00248 1.78679 A17 1.61728 -0.00325 0.00206 0.00000 0.00204 1.61932 A18 2.03159 -0.00029 -0.01282 0.00000 -0.01757 2.01403 A19 1.85362 -0.00104 -0.01205 0.00000 -0.01358 1.84004 A20 1.58185 -0.00215 -0.01197 0.00000 -0.01069 1.57116 A21 1.66524 0.00752 0.10573 0.00000 0.10360 1.76884 A22 1.83016 -0.00611 -0.03127 0.00000 -0.03173 1.79843 A23 1.87933 0.00520 -0.02039 0.00000 -0.02071 1.85862 A24 2.09440 -0.00115 0.02352 0.00000 0.02463 2.11903 A25 2.05870 -0.00045 0.00119 0.00000 0.00108 2.05978 A26 2.12953 0.00160 -0.02516 0.00000 -0.02666 2.10287 A27 1.81866 -0.00027 -0.00828 0.00000 -0.00997 1.80869 A28 1.79945 -0.00116 -0.01888 0.00000 -0.02196 1.77749 A29 1.56136 -0.00333 -0.00147 0.00000 -0.00120 1.56016 A30 1.67840 0.01067 0.09448 0.00000 0.09528 1.77368 A31 2.10880 0.00100 -0.00653 0.00000 -0.00661 2.10218 A32 2.10838 -0.00093 -0.00561 0.00000 -0.01355 2.09484 A33 2.05761 -0.00060 0.00514 0.00000 0.00600 2.06361 A34 1.74411 -0.00758 -0.07500 0.00000 -0.07828 1.66583 A35 1.79663 -0.00223 -0.00708 0.00000 -0.00917 1.78746 A36 1.84504 -0.00071 -0.00817 0.00000 -0.00954 1.83550 A37 1.62481 -0.00351 -0.00573 0.00000 -0.00524 1.61957 A38 1.57334 -0.00178 -0.00711 0.00000 -0.00633 1.56701 A39 1.66376 0.00749 0.10765 0.00000 0.10572 1.76948 A40 2.09257 0.00274 -0.01690 0.00000 -0.01858 2.07399 A41 2.14684 -0.00290 0.01938 0.00000 0.01461 2.16146 A42 2.03054 -0.00018 -0.01349 0.00000 -0.01826 2.01229 D1 0.04120 0.00101 0.02545 0.00000 0.02459 0.06578 D2 3.04373 -0.00348 -0.06162 0.00000 -0.06261 2.98112 D3 -1.96069 0.00198 0.05712 0.00000 0.06012 -1.90057 D4 -3.13590 0.00073 0.00345 0.00000 0.00153 -3.13437 D5 -0.13336 -0.00376 -0.08361 0.00000 -0.08567 -0.21902 D6 1.14540 0.00170 0.03512 0.00000 0.03707 1.18247 D7 -0.03765 -0.00066 -0.02348 0.00000 -0.02335 -0.06100 D8 -2.99654 0.00166 0.09131 0.00000 0.09395 -2.90259 D9 2.00745 -0.00193 -0.04937 0.00000 -0.05241 1.95503 D10 1.57257 -0.00481 -0.03746 0.00000 -0.03575 1.53682 D11 3.13876 -0.00037 -0.00205 0.00000 -0.00153 3.13723 D12 0.17987 0.00195 0.11274 0.00000 0.11578 0.29565 D13 -1.09933 -0.00164 -0.02794 0.00000 -0.03059 -1.12992 D14 -1.53421 -0.00452 -0.01603 0.00000 -0.01393 -1.54814 D15 -2.10405 0.00353 0.03613 0.00000 0.03514 -2.06892 D16 1.22024 0.00585 0.15092 0.00000 0.15244 1.37268 D17 -0.05895 0.00226 0.01024 0.00000 0.00607 -0.05288 D18 -0.49383 -0.00063 0.02215 0.00000 0.02273 -0.47110 D19 3.11872 -0.00315 -0.03060 0.00000 -0.03153 3.08720 D20 -0.95535 -0.00455 -0.06383 0.00000 -0.06095 -1.01629 D21 1.13860 0.00151 0.08559 0.00000 0.08197 1.22057 D22 -2.13784 -0.00274 0.00093 0.00000 -0.00386 -2.14170 D23 -0.53099 -0.00050 0.05693 0.00000 0.05515 -0.47585 D24 -0.92782 -0.00052 -0.04405 0.00000 -0.04598 -0.97381 D25 3.13907 -0.00096 -0.02266 0.00000 -0.02364 3.11543 D26 3.13811 -0.00088 -0.02419 0.00000 -0.02514 3.11297 D27 0.92182 -0.00132 -0.00280 0.00000 -0.00280 0.91902 D28 3.11661 -0.00317 -0.02989 0.00000 -0.03113 3.08548 D29 -0.96026 -0.00439 -0.06064 0.00000 -0.05841 -1.01866 D30 0.88036 -0.00174 0.03017 0.00000 0.03250 0.91286 D31 3.08953 -0.00011 0.00255 0.00000 0.00216 3.09169 D32 3.08832 -0.00005 0.00322 0.00000 0.00271 3.09103 D33 -0.98569 0.00158 -0.02440 0.00000 -0.02763 -1.01332 D34 -1.96580 0.00217 0.06102 0.00000 0.06444 -1.90136 D35 0.04206 0.00102 0.02601 0.00000 0.02526 0.06732 D36 3.04183 -0.00349 -0.06276 0.00000 -0.06348 2.97836 D37 1.13929 0.00194 0.03840 0.00000 0.04072 1.18001 D38 -3.13603 0.00079 0.00339 0.00000 0.00154 -3.13449 D39 -0.13626 -0.00372 -0.08539 0.00000 -0.08719 -0.22345 D40 -0.05838 0.00242 0.00974 0.00000 0.00577 -0.05260 D41 -0.49404 -0.00035 0.02252 0.00000 0.02286 -0.47118 D42 -2.09887 0.00353 0.03554 0.00000 0.03434 -2.06453 D43 1.22325 0.00588 0.14899 0.00000 0.15043 1.37369 D44 2.00610 -0.00181 -0.04726 0.00000 -0.04992 1.95618 D45 1.57044 -0.00458 -0.03448 0.00000 -0.03284 1.53760 D46 -0.03439 -0.00070 -0.02145 0.00000 -0.02136 -0.05575 D47 -2.99545 0.00165 0.09200 0.00000 0.09474 -2.90072 D48 -1.09970 -0.00158 -0.02523 0.00000 -0.02750 -1.12720 D49 -1.53537 -0.00434 -0.01245 0.00000 -0.01041 -1.54578 D50 -3.14019 -0.00046 0.00057 0.00000 0.00107 -3.13913 D51 0.18193 0.00189 0.11403 0.00000 0.11716 0.29909 D52 -0.52916 -0.00068 0.05478 0.00000 0.05327 -0.47589 D53 1.13295 0.00173 0.09278 0.00000 0.08917 1.22212 D54 -2.14641 -0.00252 0.00625 0.00000 0.00142 -2.14499 Item Value Threshold Converged? Maximum Force 0.023110 0.000450 NO RMS Force 0.005993 0.000300 NO Maximum Displacement 0.194309 0.001800 NO RMS Displacement 0.043718 0.001200 NO Predicted change in Energy=-8.723615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124224 1.296537 0.694693 2 1 0 0.271433 2.301633 1.050074 3 6 0 -1.126899 0.800210 0.461947 4 1 0 -1.991022 1.423631 0.571786 5 1 0 -1.236957 -0.086329 0.002043 6 6 0 1.190238 0.524802 0.549862 7 1 0 2.159445 0.944745 0.736066 8 1 0 1.186785 -0.361242 0.036586 9 6 0 -0.347238 -1.496542 1.960292 10 1 0 -0.468384 -2.505991 1.607373 11 6 0 -1.416041 -0.653103 2.088071 12 1 0 -2.410035 -1.003379 1.895723 13 1 0 -1.304906 0.234204 2.549525 14 6 0 0.879672 -1.067011 2.205373 15 1 0 1.698685 -1.750493 2.094625 16 1 0 1.090621 -0.212976 2.727409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076190 0.000000 3 C 1.365950 2.134361 0.000000 4 H 2.122622 2.473530 1.071180 0.000000 5 H 2.060314 3.012635 1.004777 1.781348 0.000000 6 C 1.323985 2.061927 2.335102 3.305872 2.562199 7 H 2.065816 2.346132 3.300922 4.181231 3.624562 8 H 2.076143 2.992646 2.623554 3.683838 2.439527 9 C 3.102468 3.954414 2.850961 3.627311 2.571972 10 H 3.955172 4.896035 3.560422 4.339677 3.003756 11 C 2.848686 3.557453 2.200000 2.634872 2.169059 12 H 3.626921 4.339182 2.637250 2.796205 2.408966 13 H 2.571258 3.001244 2.170260 2.407685 2.568467 14 C 2.905032 3.612815 3.248441 4.136760 3.208819 15 H 3.704473 4.421296 4.141937 5.099807 3.970684 16 H 2.710071 3.131737 3.328101 4.101428 3.586262 6 7 8 9 10 6 C 0.000000 7 H 1.072560 0.000000 8 H 1.023982 1.772271 0.000000 9 C 2.904992 3.707030 2.709756 0.000000 10 H 3.613179 4.424053 3.131598 1.076204 0.000000 11 C 3.247497 4.143083 3.326932 1.367500 2.135958 12 H 4.136260 5.100994 4.099493 2.121912 2.472043 13 H 3.210738 3.974321 3.588585 2.063929 3.015972 14 C 2.317549 2.800686 2.301318 1.322827 2.060467 15 H 2.796744 3.053242 2.535268 2.065995 2.346142 16 H 2.301293 2.539321 2.696620 2.074476 2.990468 11 12 13 14 15 11 C 0.000000 12 H 1.071314 0.000000 13 H 1.006282 1.783361 0.000000 14 C 2.335675 3.304861 2.565927 0.000000 15 H 3.302397 4.180828 3.628706 1.072471 0.000000 16 H 2.624085 3.683888 2.443391 1.022935 1.770343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532632 0.001876 -0.237071 2 1 0 2.193029 0.015193 -1.086708 3 6 0 1.064883 -1.171732 0.282230 4 1 0 1.394463 -2.112432 -0.110055 5 1 0 0.564696 -1.170245 1.153658 6 6 0 1.128909 1.162346 0.256136 7 1 0 1.517391 2.066557 -0.170326 8 1 0 0.673695 1.266807 1.167404 9 6 0 -1.533538 0.000471 0.236118 10 1 0 -2.195052 0.013656 1.084906 11 6 0 -1.061654 -1.174013 -0.281538 12 1 0 -1.392799 -2.113208 0.113393 13 1 0 -0.561514 -1.174482 -1.154730 14 6 0 -1.131287 1.160487 -0.256253 15 1 0 -1.516674 2.065382 0.171340 16 1 0 -0.676900 1.266155 -1.166617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9717631 3.4444263 2.2656581 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2019646538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.569621424 A.U. after 12 cycles Convg = 0.6341D-08 -V/T = 1.9984 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 -0.013761041 0.026706053 -0.002990576 2 1 -0.005715490 -0.001782462 0.005208710 3 6 -0.024079362 0.022947689 0.036098160 4 1 -0.002726377 -0.000749063 -0.002451489 5 1 -0.008114281 -0.040259780 -0.049365251 6 6 0.049904871 0.003811312 0.009367472 7 1 0.004049474 -0.003680780 0.002561743 8 1 -0.001386402 -0.028111002 -0.028223197 9 6 -0.023191087 -0.020905020 0.001185570 10 1 -0.004683185 0.003360963 -0.005763177 11 6 -0.025310026 -0.015573344 -0.037471078 12 1 -0.002655477 0.001888186 0.002210008 13 1 -0.000493646 0.039970076 0.048121995 14 6 0.048545537 -0.018231038 -0.005366049 15 1 0.004987595 0.001992354 -0.001974390 16 1 0.004628895 0.028615855 0.028851549 ------------------------------------------------------------------- Cartesian Forces: Max 0.049904871 RMS 0.022089711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.056658210 RMS 0.011886148 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01600 0.02204 0.02875 0.03135 0.03235 Eigenvalues --- 0.03657 0.04130 0.04395 0.04902 0.05348 Eigenvalues --- 0.05438 0.05652 0.05970 0.06821 0.07240 Eigenvalues --- 0.08256 0.08881 0.10294 0.10973 0.11920 Eigenvalues --- 0.12634 0.13904 0.14291 0.15351 0.15395 Eigenvalues --- 0.16421 0.31464 0.31884 0.31952 0.36280 Eigenvalues --- 0.36536 0.36540 0.36942 0.36942 0.36944 Eigenvalues --- 0.36967 0.40000 0.40029 0.44558 0.69469 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.17548603D-02 EMin= 1.59983462D-02 Quartic linear search produced a step of -0.00860. Iteration 1 RMS(Cart)= 0.03232676 RMS(Int)= 0.00112885 Iteration 2 RMS(Cart)= 0.00076810 RMS(Int)= 0.00057454 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00057454 Iteration 1 RMS(Cart)= 0.00021930 RMS(Int)= 0.00026114 Iteration 2 RMS(Cart)= 0.00011833 RMS(Int)= 0.00029171 Iteration 3 RMS(Cart)= 0.00006396 RMS(Int)= 0.00032921 Iteration 4 RMS(Cart)= 0.00003465 RMS(Int)= 0.00035381 Iteration 5 RMS(Cart)= 0.00001882 RMS(Int)= 0.00036817 Iteration 6 RMS(Cart)= 0.00001025 RMS(Int)= 0.00037625 Iteration 7 RMS(Cart)= 0.00000561 RMS(Int)= 0.00038073 Iteration 8 RMS(Cart)= 0.00000308 RMS(Int)= 0.00038321 Iteration 9 RMS(Cart)= 0.00000170 RMS(Int)= 0.00038457 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00038532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03370 -0.00073 0.00000 -0.00118 -0.00118 2.03252 R2 2.58127 0.02922 0.00016 0.04053 0.03943 2.62070 R3 2.50197 0.05532 0.00040 0.06161 0.06204 2.56401 R4 4.85897 0.00716 -0.00102 0.09273 0.09326 4.95223 R5 2.02424 0.00151 0.00001 0.00241 0.00241 2.02665 R6 1.89875 0.04897 0.00043 0.06840 0.06945 1.96821 R7 4.15740 -0.00799 0.00000 0.00000 -0.00001 4.15739 R8 4.10120 0.00361 -0.00183 0.14004 0.14047 4.24167 R9 4.86032 0.00676 -0.00114 0.09491 0.09539 4.95571 R10 4.09893 0.00389 -0.00180 0.13989 0.14041 4.23934 R11 2.02685 0.00266 0.00000 0.00490 0.00490 2.03175 R12 1.93505 0.03128 0.00030 0.04831 0.04898 1.98403 R13 4.37953 -0.00216 0.00000 0.00000 -0.00001 4.37952 R14 4.34881 0.00638 -0.00201 0.12928 0.12905 4.47786 R15 4.34886 0.00633 -0.00198 0.12807 0.12783 4.47669 R16 2.03373 -0.00074 0.00000 -0.00119 -0.00120 2.03253 R17 2.58420 0.02792 0.00015 0.03865 0.03752 2.62172 R18 2.49978 0.05666 0.00040 0.06322 0.06368 2.56346 R19 2.02449 0.00145 0.00001 0.00233 0.00234 2.02683 R20 1.90160 0.04770 0.00042 0.06593 0.06697 1.96857 R21 2.02668 0.00274 0.00000 0.00503 0.00503 2.03170 R22 1.93307 0.03212 0.00030 0.04979 0.05049 1.98356 A1 2.11871 -0.00284 -0.00021 -0.01249 -0.01281 2.10590 A2 2.06051 -0.00107 -0.00001 0.00146 0.00167 2.06217 A3 1.79638 -0.00801 0.00026 -0.04740 -0.04647 1.74992 A4 2.10254 0.00390 0.00023 0.01036 0.01040 2.11294 A5 1.86043 0.00919 0.00022 0.01436 0.01346 1.87389 A6 2.10592 0.00148 0.00005 0.00918 0.00903 2.11495 A7 2.09314 -0.00152 0.00012 -0.01360 -0.01403 2.07911 A8 1.80747 0.00144 0.00014 -0.01364 -0.01340 1.79407 A9 2.06245 -0.00053 -0.00005 -0.00718 -0.00761 2.05483 A10 1.77486 -0.00012 0.00013 -0.00270 -0.00256 1.77229 A11 1.55778 -0.00468 -0.00005 -0.00105 -0.00029 1.55749 A12 1.77336 0.01286 -0.00081 0.07719 0.07420 1.84756 A13 1.66834 -0.00789 0.00066 -0.06814 -0.06594 1.60240 A14 2.07186 0.00589 0.00017 0.01550 0.01554 2.08740 A15 2.16095 -0.00563 -0.00012 -0.01691 -0.01709 2.14385 A16 1.78679 -0.00276 0.00002 -0.01098 -0.01078 1.77601 A17 1.61932 -0.00507 -0.00002 -0.01195 -0.01114 1.60819 A18 2.01403 -0.00007 0.00015 -0.00998 -0.01018 2.00385 A19 1.84004 -0.00045 0.00012 -0.01528 -0.01516 1.82489 A20 1.57116 -0.00351 0.00009 -0.01606 -0.01549 1.55567 A21 1.76884 0.00855 -0.00089 0.06820 0.06598 1.83482 A22 1.79843 -0.00835 0.00027 -0.04885 -0.04789 1.75054 A23 1.85862 0.00923 0.00018 0.01673 0.01577 1.87439 A24 2.11903 -0.00286 -0.00021 -0.01318 -0.01351 2.10552 A25 2.05978 -0.00075 -0.00001 0.00220 0.00242 2.06220 A26 2.10287 0.00360 0.00023 0.01032 0.01038 2.11324 A27 1.80869 0.00157 0.00009 -0.01173 -0.01155 1.79714 A28 1.77749 -0.00029 0.00019 -0.00559 -0.00542 1.77207 A29 1.56016 -0.00497 0.00001 -0.00399 -0.00309 1.55707 A30 1.77368 0.01311 -0.00082 0.07808 0.07513 1.84881 A31 2.10218 0.00174 0.00006 0.01007 0.00994 2.11213 A32 2.09484 -0.00168 0.00012 -0.01369 -0.01415 2.08068 A33 2.06361 -0.00064 -0.00005 -0.00812 -0.00851 2.05510 A34 1.66583 -0.00738 0.00067 -0.06754 -0.06543 1.60040 A35 1.78746 -0.00267 0.00008 -0.01351 -0.01328 1.77418 A36 1.83550 -0.00029 0.00008 -0.01259 -0.01248 1.82303 A37 1.61957 -0.00489 0.00005 -0.01437 -0.01348 1.60609 A38 1.56701 -0.00328 0.00005 -0.01335 -0.01285 1.55416 A39 1.76948 0.00830 -0.00091 0.06845 0.06620 1.83568 A40 2.07399 0.00568 0.00016 0.01493 0.01495 2.08895 A41 2.16146 -0.00567 -0.00013 -0.01681 -0.01697 2.14448 A42 2.01229 0.00014 0.00016 -0.00944 -0.00966 2.00262 D1 0.06578 0.00092 -0.00021 0.02576 0.02532 0.09110 D2 2.98112 -0.00207 0.00054 -0.03486 -0.03309 2.94803 D3 -1.90057 -0.00075 -0.00052 0.03464 0.03402 -1.86654 D4 -3.13437 0.00058 -0.00001 0.01204 0.01184 -3.12253 D5 -0.21902 -0.00241 0.00074 -0.04857 -0.04657 -0.26559 D6 1.18247 -0.00110 -0.00032 0.02093 0.02055 1.20302 D7 -0.06100 -0.00043 0.00020 -0.01197 -0.01158 -0.07259 D8 -2.90259 -0.00129 -0.00081 0.03529 0.03379 -2.86879 D9 1.95503 0.00002 0.00045 -0.03101 -0.03050 1.92453 D10 1.53682 -0.00685 0.00031 -0.03589 -0.03476 1.50206 D11 3.13723 -0.00003 0.00001 0.00177 0.00205 3.13928 D12 0.29565 -0.00089 -0.00100 0.04903 0.04743 0.34307 D13 -1.12992 0.00042 0.00026 -0.01727 -0.01687 -1.14679 D14 -1.54814 -0.00645 0.00012 -0.02215 -0.02112 -1.56926 D15 -2.06892 0.00370 -0.00030 0.03704 0.03673 -2.03219 D16 1.37268 0.00283 -0.00131 0.08429 0.08211 1.45479 D17 -0.05288 0.00415 -0.00005 0.01799 0.01781 -0.03507 D18 -0.47110 -0.00272 -0.00020 0.01311 0.01356 -0.45754 D19 3.08720 -0.00523 0.00027 -0.02899 -0.02876 3.05844 D20 -1.01629 -0.00618 0.00052 -0.04511 -0.04444 -1.06073 D21 1.22057 -0.00170 -0.00070 0.03125 0.02881 1.24938 D22 -2.14170 -0.00436 0.00003 -0.02573 -0.02541 -2.16711 D23 -0.47585 -0.00276 -0.00047 0.01423 0.01366 -0.46219 D24 -0.97381 0.00094 0.00040 -0.00862 -0.00822 -0.98203 D25 3.11543 -0.00156 0.00020 -0.01227 -0.01198 3.10345 D26 3.11297 -0.00128 0.00022 -0.01178 -0.01146 3.10151 D27 0.91902 -0.00378 0.00002 -0.01544 -0.01522 0.90381 D28 3.08548 -0.00516 0.00027 -0.02952 -0.02928 3.05620 D29 -1.01866 -0.00586 0.00050 -0.04431 -0.04374 -1.06241 D30 0.91286 -0.00628 -0.00028 -0.00926 -0.00986 0.90300 D31 3.09169 -0.00127 -0.00002 -0.00464 -0.00484 3.08686 D32 3.09103 -0.00116 -0.00002 -0.00406 -0.00425 3.08678 D33 -1.01332 0.00386 0.00024 0.00056 0.00077 -1.01255 D34 -1.90136 -0.00077 -0.00055 0.03604 0.03538 -1.86598 D35 0.06732 0.00091 -0.00022 0.02542 0.02495 0.09227 D36 2.97836 -0.00207 0.00055 -0.03476 -0.03305 2.94530 D37 1.18001 -0.00100 -0.00035 0.02303 0.02263 1.20265 D38 -3.13449 0.00068 -0.00001 0.01240 0.01220 -3.12229 D39 -0.22345 -0.00230 0.00075 -0.04778 -0.04580 -0.26926 D40 -0.05260 0.00438 -0.00005 0.01851 0.01836 -0.03425 D41 -0.47118 -0.00232 -0.00020 0.01406 0.01447 -0.45671 D42 -2.06453 0.00378 -0.00030 0.03633 0.03605 -2.02848 D43 1.37369 0.00304 -0.00129 0.08385 0.08169 1.45538 D44 1.95618 0.00004 0.00043 -0.03015 -0.02967 1.92651 D45 1.53760 -0.00666 0.00028 -0.03460 -0.03355 1.50405 D46 -0.05575 -0.00055 0.00018 -0.01233 -0.01198 -0.06772 D47 -2.90072 -0.00130 -0.00081 0.03519 0.03366 -2.86705 D48 -1.12720 0.00035 0.00024 -0.01703 -0.01667 -1.14388 D49 -1.54578 -0.00635 0.00009 -0.02149 -0.02056 -1.56634 D50 -3.13913 -0.00025 -0.00001 0.00078 0.00102 -3.13811 D51 0.29909 -0.00099 -0.00101 0.04830 0.04666 0.34574 D52 -0.47589 -0.00299 -0.00046 0.01334 0.01281 -0.46308 D53 1.22212 -0.00177 -0.00077 0.03284 0.03035 1.25247 D54 -2.14499 -0.00438 -0.00001 -0.02362 -0.02331 -2.16831 Item Value Threshold Converged? Maximum Force 0.056811 0.000450 NO RMS Force 0.011931 0.000300 NO Maximum Displacement 0.143478 0.001800 NO RMS Displacement 0.032290 0.001200 NO Predicted change in Energy=-1.917686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117513 1.293808 0.696743 2 1 0 0.250749 2.291556 1.075669 3 6 0 -1.152746 0.794188 0.451628 4 1 0 -2.022251 1.413600 0.553872 5 1 0 -1.253302 -0.099407 -0.073882 6 6 0 1.217656 0.514229 0.545450 7 1 0 2.191438 0.926436 0.739850 8 1 0 1.217912 -0.364741 -0.028753 9 6 0 -0.351851 -1.491918 1.957259 10 1 0 -0.483256 -2.490308 1.579368 11 6 0 -1.437823 -0.639699 2.095610 12 1 0 -2.436865 -0.982929 1.909941 13 1 0 -1.321160 0.251051 2.622997 14 6 0 0.910159 -1.065327 2.213222 15 1 0 1.735754 -1.743902 2.095610 16 1 0 1.117694 -0.217941 2.796862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075564 0.000000 3 C 1.386816 2.145073 0.000000 4 H 2.147872 2.491909 1.072458 0.000000 5 H 2.100963 3.049646 1.041530 1.809572 0.000000 6 C 1.356815 2.091634 2.388720 3.362431 2.620259 7 H 2.106652 2.396372 3.359185 4.245832 3.685206 8 H 2.118492 3.034974 2.682145 3.741739 2.485828 9 C 3.093457 3.931286 2.852129 3.633424 2.622449 10 H 3.931855 4.864021 3.536655 4.319797 3.007094 11 C 2.848570 3.533244 2.199995 2.633353 2.243360 12 H 3.630458 4.317584 2.633207 2.784632 2.473255 13 H 2.620606 3.004794 2.244594 2.474737 2.720401 14 C 2.914363 3.605206 3.288857 4.183007 3.293085 15 H 3.715268 4.419326 4.181867 5.144841 4.042959 16 H 2.774211 3.164123 3.417517 4.189533 3.725164 6 7 8 9 10 6 C 0.000000 7 H 1.075154 0.000000 8 H 1.049904 1.790430 0.000000 9 C 2.912247 3.714679 2.771088 0.000000 10 H 3.604071 4.419607 3.161971 1.075570 0.000000 11 C 3.284222 4.178804 3.411957 1.387355 2.145334 12 H 4.178378 5.141593 4.183071 2.146763 2.489590 13 H 3.291056 4.042368 3.722616 2.102548 3.050622 14 C 2.317545 2.789198 2.368962 1.356527 2.091398 15 H 2.787576 3.029265 2.585182 2.107304 2.397423 16 H 2.369582 2.587243 2.831200 2.118375 3.034631 11 12 13 14 15 11 C 0.000000 12 H 1.072550 0.000000 13 H 1.041720 1.809958 0.000000 14 C 2.389144 3.361746 2.622890 0.000000 15 H 3.360187 4.245504 3.688184 1.075130 0.000000 16 H 2.683337 3.742555 2.489617 1.049652 1.789500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525772 0.000875 -0.252470 2 1 0 2.156488 0.004902 -1.123688 3 6 0 1.068446 -1.193415 0.283983 4 1 0 1.397184 -2.137946 -0.103261 5 1 0 0.608791 -1.186236 1.218569 6 6 0 1.125314 1.194434 0.253494 7 1 0 1.496332 2.106049 -0.179243 8 1 0 0.718915 1.297150 1.216087 9 6 0 -1.526290 -0.009799 0.251790 10 1 0 -2.157842 -0.011881 1.122415 11 6 0 -1.056948 -1.200337 -0.284021 12 1 0 -1.379667 -2.146485 0.104592 13 1 0 -0.598364 -1.191103 -1.219327 14 6 0 -1.136168 1.187294 -0.253125 15 1 0 -1.511363 2.096279 0.181477 16 1 0 -0.731242 1.294962 -1.215524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7517275 3.4401727 2.2347146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2274458550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.592745705 A.U. after 12 cycles Convg = 0.5897D-08 -V/T = 2.0009 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 -0.003463339 0.002042475 -0.009461108 2 1 -0.004165538 -0.002076151 0.005661618 3 6 -0.004865462 -0.005113991 0.024246044 4 1 -0.000624033 -0.000367489 -0.001789004 5 1 -0.003900506 -0.009243112 -0.028633877 6 6 0.016087525 0.001272205 0.004493151 7 1 0.000337723 -0.002148336 0.002605514 8 1 -0.002043662 -0.008740089 -0.014523171 9 6 -0.005200218 -0.000482977 0.008971056 10 1 -0.002878746 0.003161195 -0.006058179 11 6 -0.001103979 0.005379764 -0.024174277 12 1 -0.000697902 0.000740985 0.001801080 13 1 -0.003465328 0.010168173 0.028107019 14 6 0.015627773 -0.005710546 -0.003305415 15 1 0.001031820 0.001714399 -0.002426859 16 1 -0.000676129 0.009403495 0.014486409 ------------------------------------------------------------------- Cartesian Forces: Max 0.028633877 RMS 0.009777057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014620594 RMS 0.004264394 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.31D-02 DEPred=-1.92D-02 R= 1.21D+00 SS= 1.41D+00 RLast= 4.51D-01 DXNew= 8.4853D-01 1.3540D+00 Trust test= 1.21D+00 RLast= 4.51D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01405 0.02169 0.02903 0.03167 0.03250 Eigenvalues --- 0.03687 0.04250 0.04450 0.04990 0.05261 Eigenvalues --- 0.05516 0.05867 0.05984 0.06924 0.07121 Eigenvalues --- 0.08031 0.08640 0.10228 0.10816 0.11803 Eigenvalues --- 0.12617 0.12973 0.14148 0.15207 0.15386 Eigenvalues --- 0.16361 0.31211 0.31450 0.32035 0.34924 Eigenvalues --- 0.36535 0.36536 0.36942 0.36942 0.36944 Eigenvalues --- 0.36972 0.39975 0.40251 0.44652 0.63343 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.86096308D-02 EMin= 1.40536719D-02 Quartic linear search produced a step of 1.05300. Iteration 1 RMS(Cart)= 0.05740194 RMS(Int)= 0.02168658 Iteration 2 RMS(Cart)= 0.01453197 RMS(Int)= 0.00263544 Iteration 3 RMS(Cart)= 0.00011415 RMS(Int)= 0.00263210 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00263210 Iteration 1 RMS(Cart)= 0.00060587 RMS(Int)= 0.00069526 Iteration 2 RMS(Cart)= 0.00032207 RMS(Int)= 0.00077687 Iteration 3 RMS(Cart)= 0.00017156 RMS(Int)= 0.00087523 Iteration 4 RMS(Cart)= 0.00009160 RMS(Int)= 0.00093865 Iteration 5 RMS(Cart)= 0.00004904 RMS(Int)= 0.00097509 Iteration 6 RMS(Cart)= 0.00002634 RMS(Int)= 0.00099527 Iteration 7 RMS(Cart)= 0.00001419 RMS(Int)= 0.00100630 Iteration 8 RMS(Cart)= 0.00000768 RMS(Int)= 0.00101229 Iteration 9 RMS(Cart)= 0.00000417 RMS(Int)= 0.00101554 Iteration 10 RMS(Cart)= 0.00000228 RMS(Int)= 0.00101731 Iteration 11 RMS(Cart)= 0.00000125 RMS(Int)= 0.00101826 Iteration 12 RMS(Cart)= 0.00000069 RMS(Int)= 0.00101879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 -0.00045 -0.00125 -0.00080 -0.00204 2.03048 R2 2.62070 0.00590 0.04152 -0.02475 0.01107 2.63177 R3 2.56401 0.01353 0.06533 -0.03693 0.02835 2.59236 R4 4.95223 0.00255 0.09820 0.12970 0.23286 5.18509 R5 2.02665 0.00012 0.00254 -0.00189 0.00065 2.02730 R6 1.96821 0.01462 0.07313 -0.02791 0.04696 2.01517 R7 4.15739 -0.01031 -0.00001 0.00000 0.00000 4.15739 R8 4.24167 0.00389 0.14792 0.21428 0.36730 4.60897 R9 4.95571 0.00235 0.10044 0.13247 0.23801 5.19372 R10 4.23934 0.00402 0.14785 0.21355 0.36653 4.60587 R11 2.03175 -0.00005 0.00516 -0.00350 0.00166 2.03341 R12 1.98403 0.01108 0.05158 -0.01126 0.04112 2.02516 R13 4.37952 -0.00458 -0.00001 0.00000 0.00000 4.37953 R14 4.47786 0.00392 0.13589 0.17654 0.31732 4.79518 R15 4.47669 0.00395 0.13460 0.17498 0.31455 4.79124 R16 2.03253 -0.00045 -0.00126 -0.00081 -0.00207 2.03046 R17 2.62172 0.00547 0.03951 -0.02434 0.00948 2.63120 R18 2.56346 0.01382 0.06706 -0.03775 0.02938 2.59284 R19 2.02683 0.00010 0.00246 -0.00185 0.00061 2.02744 R20 1.96857 0.01449 0.07052 -0.02611 0.04613 2.01469 R21 2.03170 -0.00002 0.00529 -0.00355 0.00174 2.03345 R22 1.98356 0.01130 0.05316 -0.01207 0.04203 2.02558 A1 2.10590 -0.00228 -0.01349 -0.00157 -0.01438 2.09152 A2 2.06217 0.00009 0.00175 0.00486 0.00649 2.06866 A3 1.74992 -0.00570 -0.04893 -0.06456 -0.11047 1.63945 A4 2.11294 0.00215 0.01096 -0.00549 0.00371 2.11665 A5 1.87389 0.00454 0.01417 -0.00250 0.00714 1.88102 A6 2.11495 0.00077 0.00951 -0.00482 0.00270 2.11765 A7 2.07911 -0.00007 -0.01478 -0.00817 -0.02748 2.05162 A8 1.79407 -0.00018 -0.01411 -0.02279 -0.03813 1.75593 A9 2.05483 -0.00181 -0.00802 -0.00958 -0.02121 2.03362 A10 1.77229 -0.00076 -0.00270 -0.00720 -0.01175 1.76055 A11 1.55749 -0.00270 -0.00030 0.00352 0.00589 1.56339 A12 1.84756 0.00865 0.07813 0.09595 0.16733 2.01489 A13 1.60240 -0.00771 -0.06944 -0.09479 -0.15955 1.44285 A14 2.08740 0.00287 0.01636 0.00013 0.01567 2.10307 A15 2.14385 -0.00420 -0.01800 -0.01925 -0.03844 2.10541 A16 1.77601 -0.00230 -0.01135 -0.01611 -0.02766 1.74835 A17 1.60819 -0.00381 -0.01173 -0.01779 -0.02540 1.58279 A18 2.00385 0.00138 -0.01072 0.00408 -0.00884 1.99500 A19 1.82489 -0.00106 -0.01596 -0.02863 -0.04557 1.77931 A20 1.55567 -0.00134 -0.01631 -0.01783 -0.03266 1.52301 A21 1.83482 0.00565 0.06948 0.08166 0.14655 1.98137 A22 1.75054 -0.00575 -0.05043 -0.06498 -0.11227 1.63827 A23 1.87439 0.00450 0.01660 0.00003 0.01218 1.88657 A24 2.10552 -0.00231 -0.01423 -0.00118 -0.01467 2.09085 A25 2.06220 0.00015 0.00255 0.00425 0.00680 2.06899 A26 2.11324 0.00213 0.01093 -0.00525 0.00381 2.11705 A27 1.79714 -0.00027 -0.01216 -0.02185 -0.03514 1.76200 A28 1.77207 -0.00075 -0.00571 -0.01037 -0.01803 1.75403 A29 1.55707 -0.00270 -0.00325 0.00054 0.00023 1.55731 A30 1.84881 0.00863 0.07911 0.09577 0.16833 2.01714 A31 2.11213 0.00098 0.01047 -0.00373 0.00481 2.11694 A32 2.08068 -0.00024 -0.01491 -0.00930 -0.02886 2.05182 A33 2.05510 -0.00184 -0.00896 -0.00936 -0.02150 2.03360 A34 1.60040 -0.00752 -0.06890 -0.09487 -0.15948 1.44092 A35 1.77418 -0.00216 -0.01398 -0.01863 -0.03294 1.74124 A36 1.82303 -0.00101 -0.01314 -0.02561 -0.03963 1.78340 A37 1.60609 -0.00365 -0.01420 -0.02049 -0.03038 1.57571 A38 1.55416 -0.00131 -0.01353 -0.01526 -0.02758 1.52658 A39 1.83568 0.00556 0.06970 0.08293 0.14798 1.98365 A40 2.08895 0.00269 0.01575 -0.00092 0.01393 2.10288 A41 2.14448 -0.00421 -0.01787 -0.01873 -0.03776 2.10673 A42 2.00262 0.00153 -0.01017 0.00444 -0.00809 1.99453 D1 0.09110 0.00150 0.02666 0.05277 0.07796 0.16906 D2 2.94803 -0.00330 -0.03485 -0.04031 -0.07175 2.87629 D3 -1.86654 0.00222 0.03583 0.08127 0.11930 -1.74724 D4 -3.12253 0.00084 0.01247 0.01657 0.02734 -3.09519 D5 -0.26559 -0.00397 -0.04904 -0.07652 -0.12237 -0.38796 D6 1.20302 0.00155 0.02164 0.04506 0.06868 1.27169 D7 -0.07259 -0.00044 -0.01220 -0.02595 -0.03758 -0.11016 D8 -2.86879 -0.00093 0.03559 0.02546 0.05906 -2.80973 D9 1.92453 -0.00202 -0.03212 -0.07322 -0.10657 1.81796 D10 1.50206 -0.00404 -0.03660 -0.05658 -0.08982 1.41224 D11 3.13928 0.00031 0.00216 0.00962 0.01324 -3.13067 D12 0.34307 -0.00018 0.04994 0.06103 0.10987 0.45295 D13 -1.14679 -0.00127 -0.01776 -0.03765 -0.05575 -1.20254 D14 -1.56926 -0.00329 -0.02224 -0.02101 -0.03900 -1.60826 D15 -2.03219 0.00350 0.03868 0.05468 0.09210 -1.94008 D16 1.45479 0.00301 0.08646 0.10610 0.18874 1.64353 D17 -0.03507 0.00193 0.01876 0.00742 0.02311 -0.01196 D18 -0.45754 -0.00010 0.01428 0.02406 0.03986 -0.41768 D19 3.05844 -0.00234 -0.03028 -0.02021 -0.05323 3.00521 D20 -1.06073 -0.00313 -0.04679 -0.04800 -0.09407 -1.15480 D21 1.24938 0.00133 0.03034 0.05934 0.08024 1.32962 D22 -2.16711 -0.00290 -0.02676 -0.02979 -0.05826 -2.22537 D23 -0.46219 -0.00183 0.01438 0.02554 0.03789 -0.42430 D24 -0.98203 0.00055 -0.00866 -0.02986 -0.04085 -1.02288 D25 3.10345 -0.00010 -0.01262 -0.01210 -0.02522 3.07823 D26 3.10151 0.00009 -0.01207 -0.01192 -0.02422 3.07729 D27 0.90381 -0.00056 -0.01602 0.00585 -0.00859 0.89521 D28 3.05620 -0.00224 -0.03083 -0.01858 -0.05215 3.00405 D29 -1.06241 -0.00301 -0.04606 -0.04628 -0.09213 -1.15454 D30 0.90300 -0.00201 -0.01038 0.01596 0.00274 0.90574 D31 3.08686 -0.00043 -0.00509 -0.00474 -0.01134 3.07552 D32 3.08678 -0.00033 -0.00448 -0.00388 -0.00982 3.07696 D33 -1.01255 0.00126 0.00081 -0.02459 -0.02390 -1.03645 D34 -1.86598 0.00213 0.03726 0.08311 0.12267 -1.74331 D35 0.09227 0.00146 0.02627 0.05188 0.07665 0.16892 D36 2.94530 -0.00326 -0.03480 -0.03907 -0.07052 2.87479 D37 1.20265 0.00151 0.02383 0.04768 0.07362 1.27626 D38 -3.12229 0.00084 0.01284 0.01645 0.02760 -3.09469 D39 -0.26926 -0.00388 -0.04823 -0.07450 -0.11956 -0.38882 D40 -0.03425 0.00196 0.01933 0.00658 0.02299 -0.01126 D41 -0.45671 -0.00003 0.01524 0.02309 0.03969 -0.41702 D42 -2.02848 0.00346 0.03796 0.05238 0.08908 -1.93940 D43 1.45538 0.00308 0.08602 0.10496 0.18722 1.64259 D44 1.92651 -0.00206 -0.03124 -0.07318 -0.10554 1.82097 D45 1.50405 -0.00404 -0.03533 -0.05667 -0.08883 1.41521 D46 -0.06772 -0.00055 -0.01261 -0.02738 -0.03945 -0.10717 D47 -2.86705 -0.00093 0.03545 0.02520 0.05869 -2.80836 D48 -1.14388 -0.00135 -0.01756 -0.03840 -0.05622 -1.20010 D49 -1.56634 -0.00333 -0.02165 -0.02189 -0.03951 -1.60585 D50 -3.13811 0.00016 0.00107 0.00741 0.00988 -3.12823 D51 0.34574 -0.00022 0.04913 0.05999 0.10801 0.45376 D52 -0.46308 -0.00185 0.01348 0.02544 0.03692 -0.42616 D53 1.25247 0.00121 0.03196 0.06070 0.08311 1.33558 D54 -2.16831 -0.00290 -0.02455 -0.02637 -0.05258 -2.22089 Item Value Threshold Converged? Maximum Force 0.015306 0.000450 NO RMS Force 0.004009 0.000300 NO Maximum Displacement 0.320633 0.001800 NO RMS Displacement 0.067176 0.001200 NO Predicted change in Energy=-1.567058D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105837 1.257271 0.685484 2 1 0 0.212802 2.227171 1.135334 3 6 0 -1.164776 0.754774 0.416075 4 1 0 -2.038546 1.370983 0.503910 5 1 0 -1.235322 -0.080140 -0.243554 6 6 0 1.227059 0.484168 0.520982 7 1 0 2.202003 0.882010 0.742461 8 1 0 1.230923 -0.331106 -0.174563 9 6 0 -0.350469 -1.453243 1.966721 10 1 0 -0.493100 -2.417578 1.514825 11 6 0 -1.437019 -0.597917 2.129578 12 1 0 -2.441218 -0.933434 1.956160 13 1 0 -1.319135 0.228607 2.792596 14 6 0 0.928993 -1.040411 2.240817 15 1 0 1.760450 -1.708507 2.098635 16 1 0 1.111141 -0.253953 2.945985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074483 0.000000 3 C 1.392674 2.140796 0.000000 4 H 2.155059 2.490045 1.072801 0.000000 5 H 2.109618 3.053209 1.066382 1.819239 0.000000 6 C 1.371820 2.108129 2.409379 3.383919 2.639371 7 H 2.130253 2.433254 3.384954 4.275308 3.703129 8 H 2.128013 3.049128 2.695804 3.747914 2.479941 9 C 3.032601 3.814961 2.818322 3.600788 2.748398 10 H 3.814584 4.713386 3.423773 4.214682 3.017682 11 C 2.812034 3.419292 2.199996 2.623204 2.437321 12 H 3.591837 4.207969 2.617482 2.753455 2.649724 13 H 2.743832 3.014566 2.438961 2.657191 3.052959 14 C 2.894130 3.523083 3.306998 4.199756 3.431979 15 H 3.678394 4.337364 4.178003 5.143810 4.136675 16 H 2.899016 3.200226 3.549333 4.304030 3.963490 6 7 8 9 10 6 C 0.000000 7 H 1.076033 0.000000 8 H 1.071666 1.804322 0.000000 9 C 2.886575 3.669786 2.888787 0.000000 10 H 3.516646 4.329828 3.190557 1.074475 0.000000 11 C 3.294814 4.166144 3.535275 1.392370 2.140110 12 H 4.186357 5.131121 4.288053 2.154424 2.488498 13 H 3.421790 4.126548 3.952228 2.109266 3.052430 14 C 2.317545 2.749787 2.535416 1.372072 2.108555 15 H 2.753419 2.957187 2.710178 2.130385 2.433537 16 H 2.537499 2.708489 3.123799 2.129215 3.050096 11 12 13 14 15 11 C 0.000000 12 H 1.072875 0.000000 13 H 1.066129 1.819075 0.000000 14 C 2.409603 3.383902 2.639876 0.000000 15 H 3.384992 4.274932 3.703760 1.076053 0.000000 16 H 2.697767 3.749759 2.482465 1.071893 1.804254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487647 0.008089 -0.294921 2 1 0 2.007806 -0.001391 -1.235058 3 6 0 1.080605 -1.191446 0.283847 4 1 0 1.404834 -2.137036 -0.105558 5 1 0 0.796639 -1.171862 1.311539 6 6 0 1.116227 1.217196 0.236111 7 1 0 1.429599 2.136471 -0.227115 8 1 0 0.878860 1.306480 1.277338 9 6 0 -1.486806 -0.029027 0.294925 10 1 0 -2.005993 -0.055690 1.235261 11 6 0 -1.044429 -1.215034 -0.285063 12 1 0 -1.340424 -2.169992 0.104171 13 1 0 -0.762949 -1.186488 -1.312967 14 6 0 -1.152747 1.191616 -0.235182 15 1 0 -1.491696 2.100386 0.230801 16 1 0 -0.919660 1.290760 -1.276718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6161454 3.4737447 2.2525163 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9691644456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.609363167 A.U. after 14 cycles Convg = 0.3033D-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 0.004069934 -0.001944524 -0.007372394 2 1 -0.002453133 -0.001953874 0.006095847 3 6 0.000323547 -0.017632897 0.018992462 4 1 0.000206456 0.000572439 -0.000496140 5 1 -0.003631347 0.000631784 -0.007486174 6 6 0.001266661 -0.002458593 -0.000038870 7 1 -0.001565881 -0.000652365 0.002130169 8 1 -0.001651754 -0.001122213 0.001453601 9 6 0.003846089 0.000791105 0.007805496 10 1 -0.001104804 0.002507510 -0.006317712 11 6 0.006013160 0.016309086 -0.018526863 12 1 0.000001794 -0.000689441 0.000789402 13 1 -0.004277315 0.000762075 0.007154691 14 6 0.001345955 0.002282188 -0.000113278 15 1 -0.001106611 0.001085413 -0.002331182 16 1 -0.001282751 0.001512307 -0.001739053 ------------------------------------------------------------------- Cartesian Forces: Max 0.018992462 RMS 0.006032874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011609760 RMS 0.002048772 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.66D-02 DEPred=-1.57D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1435D+00 Trust test= 1.06D+00 RLast= 1.05D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01440 0.02129 0.02969 0.03268 0.03291 Eigenvalues --- 0.03833 0.04557 0.04616 0.05075 0.05215 Eigenvalues --- 0.05753 0.06155 0.06556 0.07034 0.07131 Eigenvalues --- 0.07516 0.08222 0.10076 0.10376 0.11420 Eigenvalues --- 0.12159 0.12516 0.13652 0.14982 0.15330 Eigenvalues --- 0.16205 0.30044 0.30493 0.31572 0.34732 Eigenvalues --- 0.36536 0.36543 0.36942 0.36944 0.36945 Eigenvalues --- 0.37006 0.39918 0.40378 0.44826 0.63566 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.31380080D-03 EMin= 1.43970840D-02 Quartic linear search produced a step of 0.32704. Iteration 1 RMS(Cart)= 0.02991821 RMS(Int)= 0.00118142 Iteration 2 RMS(Cart)= 0.00073704 RMS(Int)= 0.00092805 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00092804 Iteration 1 RMS(Cart)= 0.00010907 RMS(Int)= 0.00012419 Iteration 2 RMS(Cart)= 0.00005784 RMS(Int)= 0.00013877 Iteration 3 RMS(Cart)= 0.00003074 RMS(Int)= 0.00015630 Iteration 4 RMS(Cart)= 0.00001638 RMS(Int)= 0.00016758 Iteration 5 RMS(Cart)= 0.00000875 RMS(Int)= 0.00017404 Iteration 6 RMS(Cart)= 0.00000469 RMS(Int)= 0.00017762 Iteration 7 RMS(Cart)= 0.00000252 RMS(Int)= 0.00017956 Iteration 8 RMS(Cart)= 0.00000136 RMS(Int)= 0.00018062 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00018120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03048 0.00054 -0.00067 0.00219 0.00152 2.03200 R2 2.63177 0.00075 0.00362 0.00097 0.00303 2.63480 R3 2.59236 -0.00225 0.00927 -0.00786 0.00122 2.59359 R4 5.18509 -0.00076 0.07616 0.04845 0.12559 5.31068 R5 2.02730 0.00012 0.00021 0.00064 0.00086 2.02816 R6 2.01517 0.00155 0.01536 -0.00020 0.01616 2.03133 R7 4.15739 -0.01161 0.00000 0.00000 0.00000 4.15739 R8 4.60897 -0.00141 0.12012 0.02532 0.14618 4.75515 R9 5.19372 -0.00104 0.07784 0.04209 0.12092 5.31464 R10 4.60587 -0.00127 0.11987 0.02610 0.14665 4.75252 R11 2.03341 -0.00122 0.00054 -0.00364 -0.00310 2.03031 R12 2.02516 -0.00041 0.01345 -0.00579 0.00781 2.03296 R13 4.37953 -0.00415 0.00000 0.00000 0.00000 4.37952 R14 4.79518 -0.00166 0.10378 -0.01587 0.08887 4.88405 R15 4.79124 -0.00152 0.10287 -0.01505 0.08884 4.88009 R16 2.03046 0.00055 -0.00068 0.00222 0.00155 2.03201 R17 2.63120 0.00087 0.00310 0.00130 0.00285 2.63405 R18 2.59284 -0.00240 0.00961 -0.00813 0.00130 2.59414 R19 2.02744 0.00009 0.00020 0.00053 0.00073 2.02817 R20 2.01469 0.00167 0.01509 0.00011 0.01618 2.03087 R21 2.03345 -0.00122 0.00057 -0.00365 -0.00308 2.03037 R22 2.02558 -0.00046 0.01375 -0.00627 0.00765 2.03324 A1 2.09152 -0.00115 -0.00470 -0.00670 -0.01153 2.07999 A2 2.06866 0.00066 0.00212 -0.00061 0.00062 2.06927 A3 1.63945 -0.00350 -0.03613 -0.03833 -0.07336 1.56609 A4 2.11665 0.00037 0.00121 0.00305 0.00349 2.12015 A5 1.88102 0.00258 0.00233 0.01165 0.01259 1.89362 A6 2.11765 -0.00016 0.00088 -0.01243 -0.01253 2.10512 A7 2.05162 0.00061 -0.00899 0.01614 0.00531 2.05693 A8 1.75593 -0.00017 -0.01247 -0.00117 -0.01442 1.74151 A9 2.03362 -0.00176 -0.00694 -0.01013 -0.01898 2.01465 A10 1.76055 -0.00118 -0.00384 0.00400 -0.00093 1.75961 A11 1.56339 -0.00212 0.00193 -0.01154 -0.00866 1.55473 A12 2.01489 0.00530 0.05472 0.01286 0.06566 2.08055 A13 1.44285 -0.00510 -0.05218 -0.02458 -0.07518 1.36767 A14 2.10307 0.00030 0.00512 -0.00234 0.00221 2.10528 A15 2.10541 -0.00107 -0.01257 0.00040 -0.01251 2.09290 A16 1.74835 -0.00152 -0.00905 -0.00754 -0.01683 1.73152 A17 1.58279 -0.00195 -0.00831 -0.01188 -0.01886 1.56393 A18 1.99500 0.00120 -0.00289 0.01431 0.01110 2.00610 A19 1.77931 -0.00070 -0.01490 -0.01394 -0.02944 1.74988 A20 1.52301 -0.00040 -0.01068 -0.01234 -0.02279 1.50023 A21 1.98137 0.00155 0.04793 -0.00564 0.04124 2.02260 A22 1.63827 -0.00338 -0.03672 -0.03813 -0.07373 1.56454 A23 1.88657 0.00233 0.00398 0.00975 0.01237 1.89894 A24 2.09085 -0.00110 -0.00480 -0.00576 -0.01063 2.08022 A25 2.06899 0.00060 0.00222 -0.00150 -0.00012 2.06887 A26 2.11705 0.00037 0.00125 0.00304 0.00347 2.12053 A27 1.76200 -0.00046 -0.01149 -0.00485 -0.01709 1.74490 A28 1.75403 -0.00089 -0.00590 0.00651 -0.00052 1.75352 A29 1.55731 -0.00186 0.00008 -0.00946 -0.00841 1.54890 A30 2.01714 0.00516 0.05505 0.01222 0.06544 2.08258 A31 2.11694 -0.00008 0.00157 -0.01198 -0.01136 2.10558 A32 2.05182 0.00049 -0.00944 0.01575 0.00452 2.05634 A33 2.03360 -0.00170 -0.00703 -0.00955 -0.01831 2.01530 A34 1.44092 -0.00499 -0.05216 -0.02395 -0.07459 1.36633 A35 1.74124 -0.00116 -0.01077 -0.00467 -0.01571 1.72553 A36 1.78340 -0.00092 -0.01296 -0.01536 -0.02889 1.75451 A37 1.57571 -0.00161 -0.00994 -0.00919 -0.01774 1.55796 A38 1.52658 -0.00061 -0.00902 -0.01352 -0.02238 1.50421 A39 1.98365 0.00148 0.04839 -0.00595 0.04139 2.02504 A40 2.10288 0.00025 0.00456 -0.00236 0.00164 2.10452 A41 2.10673 -0.00111 -0.01235 -0.00001 -0.01271 2.09401 A42 1.99453 0.00124 -0.00265 0.01410 0.01108 2.00561 D1 0.16906 0.00164 0.02550 0.04506 0.07003 0.23909 D2 2.87629 -0.00215 -0.02346 0.02639 0.00328 2.87957 D3 -1.74724 0.00329 0.03902 0.04612 0.08630 -1.66095 D4 -3.09519 0.00046 0.00894 0.00400 0.01253 -3.08266 D5 -0.38796 -0.00333 -0.04002 -0.01468 -0.05423 -0.44219 D6 1.27169 0.00211 0.02246 0.00506 0.02879 1.30048 D7 -0.11016 -0.00035 -0.01229 -0.02832 -0.04057 -0.15073 D8 -2.80973 -0.00178 0.01931 -0.06433 -0.04539 -2.85512 D9 1.81796 -0.00215 -0.03485 -0.05170 -0.08726 1.73070 D10 1.41224 -0.00198 -0.02937 -0.04960 -0.07829 1.33395 D11 -3.13067 0.00094 0.00433 0.01264 0.01743 -3.11324 D12 0.45295 -0.00049 0.03593 -0.02337 0.01261 0.46556 D13 -1.20254 -0.00086 -0.01823 -0.01074 -0.02926 -1.23180 D14 -1.60826 -0.00069 -0.01275 -0.00864 -0.02029 -1.62855 D15 -1.94008 0.00198 0.03012 0.01171 0.04118 -1.89890 D16 1.64353 0.00055 0.06173 -0.02430 0.03637 1.67990 D17 -0.01196 0.00018 0.00756 -0.01167 -0.00551 -0.01747 D18 -0.41768 0.00035 0.01304 -0.00957 0.00346 -0.41422 D19 3.00521 -0.00045 -0.01741 0.03339 0.01452 3.01973 D20 -1.15480 -0.00048 -0.03077 0.01991 -0.01130 -1.16611 D21 1.32962 0.00132 0.02624 0.00107 0.02483 1.35445 D22 -2.22537 -0.00192 -0.01905 -0.01769 -0.03730 -2.26266 D23 -0.42430 -0.00237 0.01239 -0.03047 -0.01959 -0.44389 D24 -1.02288 -0.00009 -0.01336 0.01081 -0.00372 -1.02660 D25 3.07823 0.00049 -0.00825 0.02313 0.01469 3.09292 D26 3.07729 0.00058 -0.00792 0.02323 0.01524 3.09253 D27 0.89521 0.00115 -0.00281 0.03555 0.03365 0.92886 D28 3.00405 -0.00031 -0.01706 0.03553 0.01698 3.02103 D29 -1.15454 -0.00044 -0.03013 0.02040 -0.01029 -1.16483 D30 0.90574 0.00037 0.00090 0.01092 0.01031 0.91606 D31 3.07552 -0.00012 -0.00371 0.00113 -0.00308 3.07244 D32 3.07696 -0.00013 -0.00321 0.00046 -0.00320 3.07375 D33 -1.03645 -0.00062 -0.00782 -0.00932 -0.01659 -1.05305 D34 -1.74331 0.00308 0.04012 0.04476 0.08607 -1.65724 D35 0.16892 0.00161 0.02507 0.04434 0.06892 0.23784 D36 2.87479 -0.00207 -0.02306 0.02750 0.00485 2.87964 D37 1.27626 0.00187 0.02408 0.00386 0.02922 1.30548 D38 -3.09469 0.00041 0.00903 0.00345 0.01206 -3.08263 D39 -0.38882 -0.00328 -0.03910 -0.01339 -0.05200 -0.44082 D40 -0.01126 0.00011 0.00752 -0.01219 -0.00603 -0.01729 D41 -0.41702 0.00027 0.01298 -0.01018 0.00277 -0.41424 D42 -1.93940 0.00194 0.02913 0.01087 0.03934 -1.90006 D43 1.64259 0.00062 0.06123 -0.02357 0.03663 1.67922 D44 1.82097 -0.00227 -0.03452 -0.05373 -0.08890 1.73207 D45 1.41521 -0.00211 -0.02905 -0.05172 -0.08010 1.33512 D46 -0.10717 -0.00044 -0.01290 -0.03067 -0.04353 -0.15070 D47 -2.80836 -0.00176 0.01919 -0.06511 -0.04624 -2.85461 D48 -1.20010 -0.00097 -0.01839 -0.01304 -0.03169 -1.23178 D49 -1.60585 -0.00080 -0.01292 -0.01103 -0.02288 -1.62873 D50 -3.12823 0.00086 0.00323 0.01002 0.01368 -3.11455 D51 0.45376 -0.00046 0.03532 -0.02442 0.01097 0.46473 D52 -0.42616 -0.00227 0.01207 -0.02932 -0.01874 -0.44490 D53 1.33558 0.00105 0.02718 -0.00207 0.02253 1.35811 D54 -2.22089 -0.00208 -0.01720 -0.01911 -0.03688 -2.25777 Item Value Threshold Converged? Maximum Force 0.003123 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.125190 0.001800 NO RMS Displacement 0.030031 0.001200 NO Predicted change in Energy=-2.413971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107652 1.233517 0.675509 2 1 0 0.203707 2.176074 1.184036 3 6 0 -1.165584 0.735405 0.402083 4 1 0 -2.029667 1.365863 0.490162 5 1 0 -1.249288 -0.065656 -0.309802 6 6 0 1.230643 0.463581 0.503009 7 1 0 2.203048 0.852628 0.742567 8 1 0 1.226808 -0.337493 -0.215049 9 6 0 -0.343481 -1.430567 1.976257 10 1 0 -0.482126 -2.366003 1.464404 11 6 0 -1.434632 -0.579799 2.145022 12 1 0 -2.433949 -0.930949 1.971948 13 1 0 -1.342437 0.218664 2.858409 14 6 0 0.935931 -1.020673 2.258329 15 1 0 1.768852 -1.680499 2.099388 16 1 0 1.104145 -0.245397 2.985173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075286 0.000000 3 C 1.394276 2.135869 0.000000 4 H 2.149419 2.475048 1.073255 0.000000 5 H 2.121314 3.060735 1.074935 1.816090 0.000000 6 C 1.372467 2.109745 2.413706 3.382883 2.662857 7 H 2.130788 2.437984 3.387824 4.271182 3.724157 8 H 2.124542 3.053227 2.693604 3.742109 2.492774 9 C 2.998801 3.732946 2.800948 3.587718 2.812389 10 H 3.731854 4.602112 3.348787 4.155822 3.004653 11 C 2.797538 3.347011 2.199996 2.622637 2.514926 12 H 3.581257 4.151099 2.617243 2.763056 2.712662 13 H 2.810291 3.004254 2.516315 2.719733 3.182307 14 C 2.876236 3.451006 3.308447 4.197230 3.504644 15 H 3.643968 4.261537 4.162734 5.128224 4.185819 16 H 2.918001 3.149350 3.575751 4.317640 4.053123 6 7 8 9 10 6 C 0.000000 7 H 1.074392 0.000000 8 H 1.075799 1.812860 0.000000 9 C 2.869864 3.635901 2.909028 0.000000 10 H 3.444474 4.253327 3.139406 1.075293 0.000000 11 C 3.299778 4.153486 3.565377 1.393879 2.135658 12 H 4.187091 5.118033 4.305380 2.149348 2.475196 13 H 3.496947 4.177220 4.044315 2.120394 3.060047 14 C 2.317545 2.722568 2.582430 1.372761 2.109766 15 H 2.726752 2.906238 2.730220 2.130629 2.437216 16 H 2.584529 2.728099 3.203896 2.125597 3.053844 11 12 13 14 15 11 C 0.000000 12 H 1.073264 0.000000 13 H 1.074693 1.816266 0.000000 14 C 2.413872 3.383217 2.662145 0.000000 15 H 3.387615 4.271019 3.723312 1.074425 0.000000 16 H 2.695008 3.743624 2.493429 1.075942 1.812723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467137 0.006949 -0.312068 2 1 0 1.903456 -0.009113 -1.294721 3 6 0 1.078442 -1.194667 0.278731 4 1 0 1.402329 -2.133590 -0.127958 5 1 0 0.878554 -1.193462 1.334917 6 6 0 1.120263 1.218227 0.232128 7 1 0 1.405033 2.135887 -0.248626 8 1 0 0.934663 1.298254 1.288770 9 6 0 -1.465742 -0.023642 0.312506 10 1 0 -1.900081 -0.050838 1.295799 11 6 0 -1.049361 -1.214698 -0.279872 12 1 0 -1.348821 -2.161750 0.126714 13 1 0 -0.851302 -1.207084 -1.336129 14 6 0 -1.150312 1.196579 -0.231588 15 1 0 -1.457828 2.106077 0.250738 16 1 0 -0.968559 1.283131 -1.288529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5763707 3.5028528 2.2686701 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9269241708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.612339736 A.U. after 12 cycles Convg = 0.1752D-08 -V/T = 2.0025 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 0.006355541 -0.002384415 -0.003997103 2 1 -0.001645532 -0.001660187 0.003578435 3 6 -0.001542574 -0.017676153 0.017086473 4 1 -0.000045768 0.000406908 0.000543020 5 1 -0.002086958 0.001999112 -0.000049124 6 6 -0.003418381 -0.000667624 -0.000709394 7 1 -0.000560129 -0.000384947 0.001420265 8 1 -0.000496283 -0.000363977 0.004477426 9 6 0.006606174 0.000335486 0.004782486 10 1 -0.000755553 0.002036538 -0.003702476 11 6 0.004403049 0.017178976 -0.017043265 12 1 -0.000089543 -0.000520784 -0.000276039 13 1 -0.002649590 -0.001117171 -0.000091807 14 6 -0.003706459 0.001748374 0.000216206 15 1 -0.000249508 0.000621126 -0.001627121 16 1 -0.000118485 0.000448739 -0.004607983 ------------------------------------------------------------------- Cartesian Forces: Max 0.017676153 RMS 0.005536813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011195972 RMS 0.001862627 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.98D-03 DEPred=-2.41D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 4.64D-01 DXNew= 2.4000D+00 1.3924D+00 Trust test= 1.23D+00 RLast= 4.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01208 0.02220 0.02961 0.03109 0.03359 Eigenvalues --- 0.03926 0.04467 0.04675 0.04699 0.05267 Eigenvalues --- 0.05826 0.06256 0.06813 0.06954 0.07203 Eigenvalues --- 0.07223 0.08081 0.10015 0.10181 0.11265 Eigenvalues --- 0.11843 0.12292 0.13329 0.15105 0.15331 Eigenvalues --- 0.16157 0.29458 0.30184 0.31084 0.35165 Eigenvalues --- 0.36536 0.36543 0.36935 0.36942 0.36944 Eigenvalues --- 0.37018 0.39877 0.40477 0.44884 0.63605 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.19405161D-03 EMin= 1.20756344D-02 Quartic linear search produced a step of 0.46179. Iteration 1 RMS(Cart)= 0.02164532 RMS(Int)= 0.00053741 Iteration 2 RMS(Cart)= 0.00041915 RMS(Int)= 0.00033522 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00033522 Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00001356 Iteration 2 RMS(Cart)= 0.00000630 RMS(Int)= 0.00001515 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00001707 Iteration 4 RMS(Cart)= 0.00000180 RMS(Int)= 0.00001832 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03200 0.00009 0.00070 -0.00012 0.00058 2.03258 R2 2.63480 0.00130 0.00140 0.00368 0.00522 2.64002 R3 2.59359 -0.00483 0.00056 -0.00887 -0.00851 2.58507 R4 5.31068 -0.00174 0.05800 0.02285 0.08074 5.39142 R5 2.02816 0.00032 0.00040 0.00131 0.00171 2.02987 R6 2.03133 -0.00118 0.00746 -0.00413 0.00383 2.03516 R7 4.15739 -0.01120 0.00000 0.00000 0.00000 4.15739 R8 4.75515 -0.00381 0.06750 -0.01301 0.05462 4.80976 R9 5.31464 -0.00191 0.05584 0.01890 0.07464 5.38928 R10 4.75252 -0.00373 0.06772 -0.01258 0.05518 4.80770 R11 2.03031 -0.00033 -0.00143 -0.00019 -0.00162 2.02868 R12 2.03296 -0.00199 0.00361 -0.00453 -0.00104 2.03193 R13 4.37952 -0.00251 0.00000 0.00000 0.00000 4.37952 R14 4.88405 -0.00257 0.04104 -0.04441 -0.00322 4.88083 R15 4.88009 -0.00246 0.04103 -0.04344 -0.00224 4.87784 R16 2.03201 0.00009 0.00071 -0.00013 0.00058 2.03259 R17 2.63405 0.00148 0.00132 0.00398 0.00544 2.63949 R18 2.59414 -0.00503 0.00060 -0.00920 -0.00881 2.58533 R19 2.02817 0.00030 0.00034 0.00124 0.00158 2.02976 R20 2.03087 -0.00107 0.00747 -0.00393 0.00401 2.03489 R21 2.03037 -0.00033 -0.00142 -0.00020 -0.00162 2.02875 R22 2.03324 -0.00200 0.00353 -0.00461 -0.00120 2.03203 A1 2.07999 -0.00079 -0.00533 -0.01092 -0.01700 2.06300 A2 2.06927 0.00037 0.00028 -0.00081 -0.00131 2.06796 A3 1.56609 -0.00208 -0.03388 -0.01870 -0.05222 1.51387 A4 2.12015 0.00027 0.00161 0.00785 0.00925 2.12940 A5 1.89362 0.00206 0.00582 0.00952 0.01491 1.90852 A6 2.10512 0.00014 -0.00579 -0.00476 -0.01091 2.09421 A7 2.05693 -0.00019 0.00245 0.00886 0.01096 2.06789 A8 1.74151 0.00003 -0.00666 0.00302 -0.00390 1.73761 A9 2.01465 -0.00111 -0.00876 -0.00277 -0.01203 2.00262 A10 1.75961 -0.00145 -0.00043 0.00031 -0.00045 1.75917 A11 1.55473 -0.00186 -0.00400 -0.01306 -0.01642 1.53831 A12 2.08055 0.00394 0.03032 -0.00522 0.02408 2.10463 A13 1.36767 -0.00358 -0.03472 -0.00624 -0.04049 1.32718 A14 2.10528 -0.00009 0.00102 0.00166 0.00221 2.10749 A15 2.09290 0.00048 -0.00578 0.00697 0.00100 2.09390 A16 1.73152 -0.00119 -0.00777 -0.00401 -0.01187 1.71966 A17 1.56393 -0.00109 -0.00871 -0.00706 -0.01558 1.54835 A18 2.00610 0.00012 0.00513 0.00630 0.01135 2.01746 A19 1.74988 -0.00034 -0.01359 -0.00915 -0.02296 1.72692 A20 1.50023 -0.00032 -0.01052 -0.00967 -0.02024 1.47999 A21 2.02260 0.00016 0.01904 -0.01904 -0.00005 2.02255 A22 1.56454 -0.00200 -0.03405 -0.01850 -0.05222 1.51232 A23 1.89894 0.00185 0.00571 0.00739 0.01267 1.91161 A24 2.08022 -0.00078 -0.00491 -0.01105 -0.01668 2.06354 A25 2.06887 0.00037 -0.00006 -0.00071 -0.00157 2.06730 A26 2.12053 0.00025 0.00160 0.00785 0.00924 2.12977 A27 1.74490 -0.00015 -0.00789 0.00088 -0.00729 1.73762 A28 1.75352 -0.00120 -0.00024 0.00299 0.00241 1.75593 A29 1.54890 -0.00163 -0.00388 -0.01072 -0.01400 1.53490 A30 2.08258 0.00384 0.03022 -0.00562 0.02362 2.10620 A31 2.10558 0.00014 -0.00524 -0.00513 -0.01073 2.09486 A32 2.05634 -0.00021 0.00209 0.00915 0.01096 2.06730 A33 2.01530 -0.00108 -0.00845 -0.00280 -0.01172 2.00358 A34 1.36633 -0.00353 -0.03445 -0.00600 -0.03995 1.32638 A35 1.72553 -0.00089 -0.00725 -0.00141 -0.00872 1.71681 A36 1.75451 -0.00057 -0.01334 -0.01119 -0.02474 1.72977 A37 1.55796 -0.00081 -0.00819 -0.00454 -0.01252 1.54544 A38 1.50421 -0.00052 -0.01033 -0.01137 -0.02175 1.48246 A39 2.02504 0.00010 0.01911 -0.01966 -0.00060 2.02444 A40 2.10452 -0.00007 0.00076 0.00210 0.00243 2.10695 A41 2.09401 0.00044 -0.00587 0.00642 0.00035 2.09436 A42 2.00561 0.00014 0.00512 0.00634 0.01138 2.01699 D1 0.23909 0.00097 0.03234 0.02006 0.05212 0.29121 D2 2.87957 -0.00187 0.00152 0.02230 0.02333 2.90290 D3 -1.66095 0.00267 0.03985 0.01944 0.05941 -1.60154 D4 -3.08266 0.00003 0.00578 -0.00517 0.00076 -3.08190 D5 -0.44219 -0.00282 -0.02504 -0.00293 -0.02803 -0.47022 D6 1.30048 0.00172 0.01329 -0.00579 0.00805 1.30853 D7 -0.15073 -0.00008 -0.01874 -0.01636 -0.03521 -0.18594 D8 -2.85512 -0.00147 -0.02096 -0.05712 -0.07824 -2.93336 D9 1.73070 -0.00133 -0.04030 -0.02960 -0.07020 1.66050 D10 1.33395 -0.00110 -0.03615 -0.03191 -0.06828 1.26567 D11 -3.11324 0.00097 0.00805 0.00974 0.01786 -3.09538 D12 0.46556 -0.00041 0.00582 -0.03102 -0.02517 0.44039 D13 -1.23180 -0.00027 -0.01351 -0.00350 -0.01714 -1.24894 D14 -1.62855 -0.00004 -0.00937 -0.00581 -0.01522 -1.64377 D15 -1.89890 0.00103 0.01902 0.00096 0.01990 -1.87900 D16 1.67990 -0.00035 0.01679 -0.03980 -0.02312 1.65678 D17 -0.01747 -0.00021 -0.00254 -0.01228 -0.01509 -0.03255 D18 -0.41422 0.00002 0.00160 -0.01458 -0.01317 -0.42739 D19 3.01973 -0.00039 0.00670 0.02727 0.03397 3.05369 D20 -1.16611 -0.00040 -0.00522 0.02102 0.01526 -1.15084 D21 1.35445 0.00109 0.01147 -0.00620 0.00566 1.36011 D22 -2.26266 -0.00127 -0.01722 -0.00486 -0.02179 -2.28445 D23 -0.44389 -0.00199 -0.00905 -0.02719 -0.03682 -0.48071 D24 -1.02660 0.00037 -0.00172 0.02284 0.02063 -1.00597 D25 3.09292 0.00068 0.00678 0.02703 0.03377 3.12668 D26 3.09253 0.00070 0.00704 0.02679 0.03379 3.12633 D27 0.92886 0.00101 0.01554 0.03098 0.04693 0.97580 D28 3.02103 -0.00037 0.00784 0.02723 0.03498 3.05601 D29 -1.16483 -0.00039 -0.00475 0.02066 0.01541 -1.14942 D30 0.91606 0.00062 0.00476 0.00692 0.01110 0.92716 D31 3.07244 0.00007 -0.00142 0.00522 0.00369 3.07613 D32 3.07375 0.00003 -0.00148 0.00450 0.00296 3.07671 D33 -1.05305 -0.00052 -0.00766 0.00279 -0.00445 -1.05750 D34 -1.65724 0.00251 0.03975 0.01803 0.05791 -1.59933 D35 0.23784 0.00099 0.03182 0.02032 0.05190 0.28974 D36 2.87964 -0.00184 0.00224 0.02233 0.02416 2.90380 D37 1.30548 0.00152 0.01349 -0.00763 0.00639 1.31188 D38 -3.08263 0.00000 0.00557 -0.00534 0.00038 -3.08224 D39 -0.44082 -0.00282 -0.02401 -0.00333 -0.02736 -0.46818 D40 -0.01729 -0.00028 -0.00279 -0.01240 -0.01546 -0.03275 D41 -0.41424 -0.00005 0.00128 -0.01466 -0.01355 -0.42779 D42 -1.90006 0.00103 0.01817 0.00140 0.01947 -1.88059 D43 1.67922 -0.00033 0.01691 -0.03915 -0.02235 1.65687 D44 1.73207 -0.00142 -0.04105 -0.03078 -0.07211 1.65996 D45 1.33512 -0.00119 -0.03699 -0.03304 -0.07020 1.26492 D46 -0.15070 -0.00011 -0.02010 -0.01698 -0.03718 -0.18788 D47 -2.85461 -0.00147 -0.02136 -0.05753 -0.07900 -2.93361 D48 -1.23178 -0.00033 -0.01463 -0.00425 -0.01899 -1.25077 D49 -1.62873 -0.00010 -0.01057 -0.00650 -0.01708 -1.64581 D50 -3.11455 0.00099 0.00632 0.00955 0.01594 -3.09861 D51 0.46473 -0.00037 0.00507 -0.03099 -0.02588 0.43885 D52 -0.44490 -0.00191 -0.00865 -0.02658 -0.03578 -0.48068 D53 1.35811 0.00091 0.01041 -0.00809 0.00267 1.36078 D54 -2.25777 -0.00144 -0.01703 -0.00708 -0.02381 -2.28158 Item Value Threshold Converged? Maximum Force 0.004869 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.082264 0.001800 NO RMS Displacement 0.021741 0.001200 NO Predicted change in Energy=-9.652212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115367 1.215533 0.667143 2 1 0 0.205531 2.132541 1.222004 3 6 0 -1.166651 0.729575 0.398825 4 1 0 -2.017863 1.377311 0.497283 5 1 0 -1.276824 -0.051164 -0.334762 6 6 0 1.233621 0.447950 0.489261 7 1 0 2.205643 0.827322 0.741691 8 1 0 1.220694 -0.365189 -0.214161 9 6 0 -0.333444 -1.415281 1.985252 10 1 0 -0.465645 -2.325010 1.426831 11 6 0 -1.436778 -0.574735 2.149764 12 1 0 -2.427820 -0.946907 1.968055 13 1 0 -1.377218 0.212499 2.882052 14 6 0 0.940102 -1.005062 2.270724 15 1 0 1.777055 -1.655227 2.099425 16 1 0 1.103852 -0.215459 2.982058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075595 0.000000 3 C 1.397040 2.128103 0.000000 4 H 2.146088 2.457453 1.074159 0.000000 5 H 2.132260 3.064224 1.076959 1.811624 0.000000 6 C 1.367961 2.105167 2.418428 3.381704 2.688952 7 H 2.127327 2.436133 3.391088 4.266172 3.749409 8 H 2.120643 3.054796 2.696975 3.745759 2.520070 9 C 2.976580 3.668799 2.794887 3.584675 2.851884 10 H 3.667444 4.512449 3.298286 4.120755 2.988577 11 C 2.795063 3.299585 2.199995 2.622754 2.544126 12 H 3.582780 4.119968 2.619851 2.780868 2.725823 13 H 2.853017 2.991224 2.545216 2.730264 3.229162 14 C 2.860542 3.388800 3.309287 4.191700 3.551512 15 H 3.613018 4.193655 4.152676 5.115129 4.221902 16 H 2.895458 3.068857 3.566703 4.296060 4.086063 6 7 8 9 10 6 C 0.000000 7 H 1.073533 0.000000 8 H 1.075250 1.818203 0.000000 9 C 2.857501 3.608695 2.890580 0.000000 10 H 3.384649 4.188364 3.062269 1.075601 0.000000 11 C 3.306688 4.149176 3.562893 1.396756 2.128190 12 H 4.187912 5.110855 4.290933 2.146178 2.458092 13 H 3.549277 4.218536 4.082818 2.131521 3.063916 14 C 2.317544 2.701327 2.581244 1.368098 2.104885 15 H 2.703942 2.861849 2.706735 2.127161 2.435302 16 H 2.582826 2.705657 3.201857 2.121088 3.054874 11 12 13 14 15 11 C 0.000000 12 H 1.074101 0.000000 13 H 1.076815 1.812010 0.000000 14 C 2.418547 3.381994 2.688149 0.000000 15 H 3.390976 4.266139 3.748378 1.073567 0.000000 16 H 2.697516 3.746455 2.519694 1.075306 1.818014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454856 0.004077 -0.316369 2 1 0 1.827197 -0.015765 -1.325266 3 6 0 1.071521 -1.204730 0.269770 4 1 0 1.391471 -2.135416 -0.160665 5 1 0 0.912725 -1.231586 1.334619 6 6 0 1.128951 1.212768 0.235146 7 1 0 1.397459 2.129724 -0.254311 8 1 0 0.939805 1.287960 1.290956 9 6 0 -1.453559 -0.007591 0.316886 10 1 0 -1.823866 -0.030505 1.326472 11 6 0 -1.061104 -1.212562 -0.270441 12 1 0 -1.370776 -2.146456 0.160419 13 1 0 -0.903470 -1.236737 -1.335381 14 6 0 -1.140380 1.204427 -0.235044 15 1 0 -1.418754 2.118374 0.254605 16 1 0 -0.953511 1.282071 -1.291138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529244 3.5308672 2.2781991 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1064917306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613580766 A.U. after 11 cycles Convg = 0.6989D-08 -V/T = 2.0025 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 0.004671542 -0.001754287 -0.000724770 2 1 -0.000521921 -0.000328304 0.000943474 3 6 -0.003558002 -0.017685111 0.018087357 4 1 0.000150716 0.000008660 0.000992213 5 1 -0.000498482 0.001834411 0.001686182 6 6 -0.004159085 -0.000103707 -0.000679861 7 1 0.000004372 -0.000390096 0.000725678 8 1 0.000366235 0.000247017 0.003282391 9 6 0.005088245 0.000122025 0.001362369 10 1 -0.000377241 0.000455630 -0.000970013 11 6 0.003144782 0.017875327 -0.018339023 12 1 0.000217771 -0.000151265 -0.000814827 13 1 -0.000957171 -0.001535613 -0.001697806 14 6 -0.004268832 0.001299629 0.000316247 15 1 0.000207734 0.000458419 -0.000880452 16 1 0.000489338 -0.000352735 -0.003289159 ------------------------------------------------------------------- Cartesian Forces: Max 0.018339023 RMS 0.005496319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011655158 RMS 0.001773683 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.24D-03 DEPred=-9.65D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 3.17D-01 DXNew= 2.4000D+00 9.5169D-01 Trust test= 1.29D+00 RLast= 3.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01063 0.02099 0.02933 0.03071 0.03398 Eigenvalues --- 0.03904 0.04155 0.04714 0.04730 0.05247 Eigenvalues --- 0.05836 0.06299 0.06702 0.06980 0.07145 Eigenvalues --- 0.07257 0.08112 0.09978 0.10090 0.11206 Eigenvalues --- 0.11809 0.12143 0.13115 0.15117 0.15366 Eigenvalues --- 0.16144 0.29218 0.30189 0.30776 0.34922 Eigenvalues --- 0.36536 0.36543 0.36941 0.36942 0.36944 Eigenvalues --- 0.37018 0.39831 0.40150 0.44898 0.60563 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.03784349D-04 EMin= 1.06333851D-02 Quartic linear search produced a step of 0.48842. Iteration 1 RMS(Cart)= 0.01359092 RMS(Int)= 0.00023372 Iteration 2 RMS(Cart)= 0.00014839 RMS(Int)= 0.00017748 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017748 Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00001704 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00001918 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00002054 Iteration 5 RMS(Cart)= 0.00000106 RMS(Int)= 0.00002131 Iteration 6 RMS(Cart)= 0.00000056 RMS(Int)= 0.00002173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 0.00016 0.00028 0.00064 0.00092 2.03350 R2 2.64002 0.00185 0.00255 0.00242 0.00519 2.64521 R3 2.58507 -0.00397 -0.00416 -0.00616 -0.01043 2.57464 R4 5.39142 -0.00233 0.03944 -0.00283 0.03656 5.42798 R5 2.02987 -0.00002 0.00084 -0.00045 0.00039 2.03025 R6 2.03516 -0.00099 0.00187 -0.00583 -0.00379 2.03137 R7 4.15739 -0.01166 0.00000 0.00000 0.00000 4.15739 R8 4.80976 -0.00477 0.02668 -0.02030 0.00649 4.81625 R9 5.38928 -0.00235 0.03645 -0.00205 0.03437 5.42365 R10 4.80770 -0.00475 0.02695 -0.02028 0.00674 4.81445 R11 2.02868 0.00004 -0.00079 0.00047 -0.00032 2.02836 R12 2.03193 -0.00174 -0.00051 -0.00449 -0.00507 2.02686 R13 4.37952 -0.00147 0.00000 0.00000 0.00000 4.37952 R14 4.88083 -0.00169 -0.00157 -0.02981 -0.03124 4.84959 R15 4.87784 -0.00164 -0.00109 -0.02921 -0.03014 4.84771 R16 2.03259 0.00016 0.00028 0.00065 0.00093 2.03352 R17 2.63949 0.00196 0.00266 0.00268 0.00555 2.64504 R18 2.58533 -0.00407 -0.00430 -0.00626 -0.01067 2.57466 R19 2.02976 -0.00001 0.00077 -0.00038 0.00040 2.03015 R20 2.03489 -0.00093 0.00196 -0.00575 -0.00363 2.03125 R21 2.02875 0.00002 -0.00079 0.00043 -0.00036 2.02839 R22 2.03203 -0.00173 -0.00059 -0.00445 -0.00511 2.02693 A1 2.06300 0.00006 -0.00830 -0.00176 -0.01048 2.05252 A2 2.06796 -0.00009 -0.00064 0.00110 0.00018 2.06815 A3 1.51387 -0.00092 -0.02551 0.00615 -0.01922 1.49465 A4 2.12940 -0.00007 0.00452 0.00095 0.00541 2.13481 A5 1.90852 0.00169 0.00728 0.00114 0.00820 1.91673 A6 2.09421 0.00008 -0.00533 -0.00124 -0.00670 2.08751 A7 2.06789 -0.00080 0.00535 0.00154 0.00693 2.07482 A8 1.73761 0.00037 -0.00190 0.00276 0.00073 1.73834 A9 2.00262 -0.00050 -0.00588 0.00454 -0.00141 2.00121 A10 1.75917 -0.00150 -0.00022 -0.00264 -0.00291 1.75626 A11 1.53831 -0.00166 -0.00802 -0.00723 -0.01489 1.52342 A12 2.10463 0.00368 0.01176 -0.00900 0.00208 2.10671 A13 1.32718 -0.00293 -0.01978 0.00547 -0.01430 1.31288 A14 2.10749 -0.00025 0.00108 0.00071 0.00148 2.10897 A15 2.09390 0.00113 0.00049 0.00798 0.00815 2.10205 A16 1.71966 -0.00107 -0.00580 0.00034 -0.00549 1.71416 A17 1.54835 -0.00082 -0.00761 -0.00087 -0.00848 1.53986 A18 2.01746 -0.00054 0.00554 -0.00234 0.00281 2.02027 A19 1.72692 0.00001 -0.01121 -0.00246 -0.01374 1.71318 A20 1.47999 -0.00012 -0.00989 -0.00307 -0.01291 1.46707 A21 2.02255 -0.00006 -0.00002 -0.01321 -0.01320 2.00935 A22 1.51232 -0.00088 -0.02551 0.00636 -0.01902 1.49329 A23 1.91161 0.00159 0.00619 0.00026 0.00625 1.91786 A24 2.06354 0.00004 -0.00815 -0.00233 -0.01088 2.05266 A25 2.06730 -0.00004 -0.00077 0.00166 0.00059 2.06789 A26 2.12977 -0.00012 0.00451 0.00081 0.00526 2.13503 A27 1.73762 0.00033 -0.00356 0.00324 -0.00046 1.73716 A28 1.75593 -0.00140 0.00118 -0.00171 -0.00058 1.75534 A29 1.53490 -0.00154 -0.00684 -0.00623 -0.01271 1.52219 A30 2.10620 0.00364 0.01154 -0.00907 0.00182 2.10802 A31 2.09486 0.00006 -0.00524 -0.00180 -0.00717 2.08769 A32 2.06730 -0.00077 0.00535 0.00193 0.00733 2.07463 A33 2.00358 -0.00053 -0.00572 0.00401 -0.00179 2.00179 A34 1.32638 -0.00294 -0.01951 0.00527 -0.01423 1.31215 A35 1.71681 -0.00095 -0.00426 0.00098 -0.00331 1.71349 A36 1.72977 -0.00013 -0.01208 -0.00365 -0.01577 1.71400 A37 1.54544 -0.00070 -0.00612 -0.00020 -0.00629 1.53915 A38 1.48246 -0.00024 -0.01062 -0.00412 -0.01471 1.46775 A39 2.02444 -0.00010 -0.00029 -0.01364 -0.01391 2.01053 A40 2.10695 -0.00022 0.00119 0.00102 0.00192 2.10887 A41 2.09436 0.00109 0.00017 0.00780 0.00765 2.10201 A42 2.01699 -0.00052 0.00556 -0.00213 0.00303 2.02002 D1 0.29121 0.00042 0.02546 -0.00934 0.01593 0.30714 D2 2.90290 -0.00225 0.01139 0.00201 0.01314 2.91604 D3 -1.60154 0.00197 0.02902 -0.00751 0.02143 -1.58011 D4 -3.08190 -0.00013 0.00037 -0.00772 -0.00728 -3.08918 D5 -0.47022 -0.00280 -0.01369 0.00363 -0.01007 -0.48029 D6 1.30853 0.00142 0.00393 -0.00590 -0.00179 1.30674 D7 -0.18594 0.00027 -0.01720 0.00397 -0.01326 -0.19920 D8 -2.93336 -0.00061 -0.03821 -0.01413 -0.05254 -2.98589 D9 1.66050 -0.00051 -0.03429 0.00145 -0.03297 1.62753 D10 1.26567 -0.00034 -0.03335 -0.00020 -0.03364 1.23203 D11 -3.09538 0.00080 0.00872 0.00272 0.01150 -3.08388 D12 0.44039 -0.00008 -0.01229 -0.01539 -0.02778 0.41261 D13 -1.24894 0.00002 -0.00837 0.00020 -0.00821 -1.25715 D14 -1.64377 0.00019 -0.00743 -0.00146 -0.00888 -1.65265 D15 -1.87900 0.00043 0.00972 -0.00461 0.00516 -1.87383 D16 1.65678 -0.00045 -0.01129 -0.02272 -0.03411 1.62266 D17 -0.03255 -0.00035 -0.00737 -0.00713 -0.01455 -0.04710 D18 -0.42739 -0.00018 -0.00643 -0.00879 -0.01521 -0.44260 D19 3.05369 -0.00056 0.01659 0.00729 0.02412 3.07781 D20 -1.15084 -0.00078 0.00745 0.01089 0.01820 -1.13265 D21 1.36011 0.00135 0.00277 -0.00448 -0.00140 1.35871 D22 -2.28445 -0.00100 -0.01064 0.00464 -0.00579 -2.29024 D23 -0.48071 -0.00128 -0.01798 -0.00713 -0.02505 -0.50577 D24 -1.00597 0.00014 0.01008 0.01021 0.02008 -0.98589 D25 3.12668 0.00042 0.01649 0.01161 0.02807 -3.12843 D26 3.12633 0.00042 0.01651 0.01147 0.02793 -3.12893 D27 0.97580 0.00070 0.02292 0.01286 0.03592 1.01172 D28 3.05601 -0.00062 0.01708 0.00608 0.02335 3.07936 D29 -1.14942 -0.00078 0.00753 0.01027 0.01767 -1.13175 D30 0.92716 0.00085 0.00542 0.00618 0.01141 0.93856 D31 3.07613 0.00031 0.00180 0.00651 0.00821 3.08434 D32 3.07671 0.00028 0.00144 0.00633 0.00769 3.08440 D33 -1.05750 -0.00026 -0.00217 0.00666 0.00449 -1.05301 D34 -1.59933 0.00192 0.02829 -0.00790 0.02031 -1.57901 D35 0.28974 0.00046 0.02535 -0.00849 0.01669 0.30643 D36 2.90380 -0.00227 0.01180 0.00128 0.01284 2.91665 D37 1.31188 0.00133 0.00312 -0.00694 -0.00364 1.30824 D38 -3.08224 -0.00012 0.00019 -0.00753 -0.00726 -3.08950 D39 -0.46818 -0.00285 -0.01336 0.00224 -0.01111 -0.47928 D40 -0.03275 -0.00040 -0.00755 -0.00697 -0.01458 -0.04733 D41 -0.42779 -0.00022 -0.00662 -0.00857 -0.01518 -0.44298 D42 -1.88059 0.00045 0.00951 -0.00355 0.00601 -1.87458 D43 1.65687 -0.00046 -0.01092 -0.02264 -0.03365 1.62322 D44 1.65996 -0.00055 -0.03522 0.00161 -0.03374 1.62621 D45 1.26492 -0.00038 -0.03429 0.00001 -0.03435 1.23057 D46 -0.18788 0.00030 -0.01816 0.00504 -0.01316 -0.20104 D47 -2.93361 -0.00062 -0.03859 -0.01405 -0.05281 -2.98642 D48 -1.25077 0.00002 -0.00927 0.00115 -0.00815 -1.25892 D49 -1.64581 0.00020 -0.00834 -0.00044 -0.00876 -1.65457 D50 -3.09861 0.00087 0.00779 0.00458 0.01244 -3.08617 D51 0.43885 -0.00005 -0.01264 -0.01451 -0.02722 0.41163 D52 -0.48068 -0.00126 -0.01747 -0.00735 -0.02473 -0.50541 D53 1.36078 0.00132 0.00130 -0.00406 -0.00245 1.35833 D54 -2.28158 -0.00109 -0.01163 0.00353 -0.00788 -2.28947 Item Value Threshold Converged? Maximum Force 0.003839 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.046684 0.001800 NO RMS Displacement 0.013577 0.001200 NO Predicted change in Energy=-3.044435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122124 1.207315 0.663140 2 1 0 0.211885 2.112381 1.238253 3 6 0 -1.167687 0.731181 0.400297 4 1 0 -2.009469 1.389301 0.512269 5 1 0 -1.296125 -0.039718 -0.337770 6 6 0 1.232938 0.439572 0.481741 7 1 0 2.206361 0.810501 0.740521 8 1 0 1.215780 -0.388534 -0.199690 9 6 0 -0.326071 -1.409488 1.990327 10 1 0 -0.453831 -2.308040 1.412173 11 6 0 -1.439511 -0.576229 2.148662 12 1 0 -2.423251 -0.962182 1.955166 13 1 0 -1.401041 0.207242 2.883569 14 6 0 0.940025 -0.996081 2.277322 15 1 0 1.781856 -1.637771 2.099304 16 1 0 1.105638 -0.190756 2.966162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076084 0.000000 3 C 1.399786 2.124406 0.000000 4 H 2.144660 2.446285 1.074363 0.000000 5 H 2.137368 3.064224 1.074953 1.809287 0.000000 6 C 1.362440 2.100749 2.419642 3.378774 2.701384 7 H 2.123086 2.433221 3.392085 4.261494 3.762046 8 H 2.118323 3.054515 2.700863 3.750975 2.539765 9 C 2.968158 3.641232 2.796243 3.584927 2.870071 10 H 3.640123 4.473650 3.281821 4.110981 2.986142 11 C 2.797590 3.283988 2.199998 2.620294 2.547695 12 H 3.585384 4.112279 2.619454 2.789739 2.716415 13 H 2.872365 2.989673 2.548648 2.718550 3.232495 14 C 2.851228 3.357437 3.308943 4.183894 3.571232 15 H 3.593299 4.155702 4.147091 5.104507 4.238758 16 H 2.868068 3.014781 3.549879 4.268731 4.087450 6 7 8 9 10 6 C 0.000000 7 H 1.073363 0.000000 8 H 1.072568 1.817397 0.000000 9 C 2.850502 3.592154 2.866326 0.000000 10 H 3.355632 4.153677 3.011679 1.076095 0.000000 11 C 3.309450 4.147079 3.549726 1.399692 2.124417 12 H 4.183732 5.104025 4.267906 2.144640 2.446383 13 H 3.572198 4.239094 4.087687 2.137114 3.064124 14 C 2.317544 2.688699 2.565296 1.362449 2.100607 15 H 2.689457 2.832054 2.677015 2.123051 2.433044 16 H 2.566294 2.677234 3.173936 2.118337 3.054459 11 12 13 14 15 11 C 0.000000 12 H 1.074311 0.000000 13 H 1.074893 1.809530 0.000000 14 C 2.419714 3.378839 2.701131 0.000000 15 H 3.392125 4.261469 3.761645 1.073377 0.000000 16 H 2.700867 3.751036 2.539422 1.072603 1.817297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450642 0.003977 -0.314978 2 1 0 1.796506 -0.015556 -1.333778 3 6 0 1.067358 -1.211833 0.263208 4 1 0 1.381944 -2.135697 -0.185977 5 1 0 0.920922 -1.257414 1.327165 6 6 0 1.133764 1.206794 0.240955 7 1 0 1.394053 2.125303 -0.249656 8 1 0 0.923805 1.282079 1.290074 9 6 0 -1.449821 0.004748 0.315319 10 1 0 -1.794185 -0.014359 1.334646 11 6 0 -1.068662 -1.211327 -0.263488 12 1 0 -1.382839 -2.134962 0.186330 13 1 0 -0.923389 -1.256637 -1.327555 14 6 0 -1.133105 1.207425 -0.241034 15 1 0 -1.393708 2.126029 0.249262 16 1 0 -0.924163 1.282513 -1.290406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5480721 3.5461211 2.2826989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3217983700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613936419 A.U. after 11 cycles Convg = 0.4259D-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 0.001213931 -0.000496523 0.000866912 2 1 0.000183113 0.000306323 -0.000564265 3 6 -0.004034389 -0.017486126 0.021060291 4 1 0.000082885 -0.000136303 0.000702408 5 1 0.000039851 0.000826810 0.000468235 6 6 -0.001574846 0.000004058 -0.000001893 7 1 0.000160523 -0.000283949 0.000343791 8 1 0.000306686 -0.000035710 0.000815339 9 6 0.001434074 -0.000009470 -0.000641933 10 1 0.000011295 -0.000349493 0.000597168 11 6 0.003153990 0.017708186 -0.021263713 12 1 0.000153132 0.000078520 -0.000642220 13 1 -0.000201874 -0.000763335 -0.000463185 14 6 -0.001554687 0.000427305 -0.000050859 15 1 0.000269398 0.000261605 -0.000414453 16 1 0.000356918 -0.000051898 -0.000811622 ------------------------------------------------------------------- Cartesian Forces: Max 0.021263713 RMS 0.005695369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012431559 RMS 0.001744344 Search for a local minimum. Step number 9 out of a maximum of 100 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 7 8 9 DE= -3.56D-04 DEPred=-3.04D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 1.82D-01 DXNew= 2.4000D+00 5.4484D-01 Trust test= 1.17D+00 RLast= 1.82D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01101 0.01943 0.02912 0.03310 0.03411 Eigenvalues --- 0.03814 0.04073 0.04724 0.04741 0.05208 Eigenvalues --- 0.05824 0.06310 0.06583 0.06952 0.07139 Eigenvalues --- 0.07287 0.08129 0.09970 0.10057 0.11196 Eigenvalues --- 0.11922 0.12177 0.13033 0.14910 0.15391 Eigenvalues --- 0.16143 0.29182 0.30299 0.30706 0.34375 Eigenvalues --- 0.36536 0.36547 0.36942 0.36944 0.36952 Eigenvalues --- 0.37017 0.39624 0.39809 0.44896 0.59071 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.87905569D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20863 -0.20863 Iteration 1 RMS(Cart)= 0.00415957 RMS(Int)= 0.00003012 Iteration 2 RMS(Cart)= 0.00001344 RMS(Int)= 0.00002624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002624 Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03350 -0.00003 0.00019 -0.00017 0.00002 2.03352 R2 2.64521 0.00203 0.00108 0.00076 0.00187 2.64708 R3 2.57464 -0.00124 -0.00218 -0.00099 -0.00318 2.57146 R4 5.42798 -0.00254 0.00763 -0.00020 0.00743 5.43542 R5 2.03025 -0.00008 0.00008 -0.00023 -0.00015 2.03010 R6 2.03137 0.00077 -0.00079 -0.00186 -0.00264 2.02873 R7 4.15739 -0.01243 0.00000 0.00000 0.00000 4.15739 R8 4.81625 -0.00500 0.00135 -0.00422 -0.00285 4.81339 R9 5.42365 -0.00249 0.00717 0.00112 0.00829 5.43194 R10 4.81445 -0.00500 0.00141 -0.00417 -0.00275 4.81170 R11 2.02836 0.00013 -0.00007 0.00038 0.00031 2.02867 R12 2.02686 -0.00039 -0.00106 -0.00044 -0.00151 2.02535 R13 4.37952 -0.00113 0.00000 0.00000 0.00000 4.37952 R14 4.84959 -0.00054 -0.00652 -0.00709 -0.01358 4.83601 R15 4.84771 -0.00052 -0.00629 -0.00680 -0.01306 4.83465 R16 2.03352 -0.00003 0.00019 -0.00018 0.00001 2.03354 R17 2.64504 0.00206 0.00116 0.00084 0.00203 2.64706 R18 2.57466 -0.00127 -0.00223 -0.00100 -0.00324 2.57142 R19 2.03015 -0.00005 0.00008 -0.00016 -0.00008 2.03007 R20 2.03125 0.00080 -0.00076 -0.00178 -0.00253 2.02873 R21 2.02839 0.00012 -0.00008 0.00036 0.00028 2.02867 R22 2.02693 -0.00040 -0.00107 -0.00047 -0.00154 2.02539 A1 2.05252 0.00064 -0.00219 0.00116 -0.00106 2.05146 A2 2.06815 -0.00050 0.00004 0.00061 0.00063 2.06878 A3 1.49465 -0.00041 -0.00401 0.00709 0.00309 1.49773 A4 2.13481 -0.00020 0.00113 -0.00046 0.00066 2.13547 A5 1.91673 0.00164 0.00171 -0.00075 0.00094 1.91766 A6 2.08751 -0.00003 -0.00140 -0.00014 -0.00155 2.08596 A7 2.07482 -0.00101 0.00145 -0.00053 0.00094 2.07576 A8 1.73834 0.00071 0.00015 0.00085 0.00098 1.73932 A9 2.00121 -0.00036 -0.00029 0.00218 0.00188 2.00308 A10 1.75626 -0.00133 -0.00061 -0.00203 -0.00263 1.75363 A11 1.52342 -0.00154 -0.00311 -0.00269 -0.00576 1.51766 A12 2.10671 0.00387 0.00043 -0.00178 -0.00143 2.10528 A13 1.31288 -0.00287 -0.00298 0.00137 -0.00163 1.31125 A14 2.10897 -0.00014 0.00031 0.00074 0.00100 2.10996 A15 2.10205 0.00080 0.00170 0.00220 0.00384 2.10589 A16 1.71416 -0.00114 -0.00115 0.00047 -0.00068 1.71348 A17 1.53986 -0.00099 -0.00177 -0.00004 -0.00182 1.53804 A18 2.02027 -0.00048 0.00059 -0.00152 -0.00104 2.01923 A19 1.71318 0.00029 -0.00287 -0.00116 -0.00402 1.70916 A20 1.46707 0.00013 -0.00269 -0.00100 -0.00368 1.46340 A21 2.00935 0.00027 -0.00275 -0.00309 -0.00583 2.00351 A22 1.49329 -0.00039 -0.00397 0.00729 0.00333 1.49662 A23 1.91786 0.00162 0.00130 -0.00091 0.00036 1.91823 A24 2.05266 0.00064 -0.00227 0.00100 -0.00129 2.05136 A25 2.06789 -0.00047 0.00012 0.00074 0.00085 2.06874 A26 2.13503 -0.00023 0.00110 -0.00053 0.00056 2.13559 A27 1.73716 0.00074 -0.00010 0.00149 0.00137 1.73853 A28 1.75534 -0.00132 -0.00012 -0.00197 -0.00209 1.75326 A29 1.52219 -0.00152 -0.00265 -0.00252 -0.00512 1.51707 A30 2.10802 0.00386 0.00038 -0.00186 -0.00156 2.10646 A31 2.08769 -0.00004 -0.00150 -0.00027 -0.00177 2.08591 A32 2.07463 -0.00098 0.00153 -0.00045 0.00110 2.07573 A33 2.00179 -0.00039 -0.00037 0.00189 0.00151 2.00329 A34 1.31215 -0.00289 -0.00297 0.00129 -0.00170 1.31046 A35 1.71349 -0.00112 -0.00069 0.00043 -0.00027 1.71323 A36 1.71400 0.00025 -0.00329 -0.00150 -0.00479 1.70921 A37 1.53915 -0.00097 -0.00131 -0.00007 -0.00139 1.53776 A38 1.46775 0.00009 -0.00307 -0.00133 -0.00438 1.46337 A39 2.01053 0.00026 -0.00290 -0.00326 -0.00616 2.00437 A40 2.10887 -0.00013 0.00040 0.00076 0.00111 2.10998 A41 2.10201 0.00080 0.00160 0.00225 0.00378 2.10579 A42 2.02002 -0.00047 0.00063 -0.00141 -0.00088 2.01914 D1 0.30714 0.00032 0.00332 -0.00993 -0.00662 0.30052 D2 2.91604 -0.00264 0.00274 -0.00617 -0.00344 2.91260 D3 -1.58011 0.00147 0.00447 -0.00798 -0.00352 -1.58363 D4 -3.08918 -0.00001 -0.00152 -0.00395 -0.00547 -3.09465 D5 -0.48029 -0.00297 -0.00210 -0.00019 -0.00229 -0.48258 D6 1.30674 0.00114 -0.00037 -0.00200 -0.00237 1.30438 D7 -0.19920 0.00044 -0.00277 0.00712 0.00435 -0.19485 D8 -2.98589 -0.00009 -0.01096 0.00274 -0.00826 -2.99415 D9 1.62753 0.00000 -0.00688 0.00626 -0.00064 1.62689 D10 1.23203 0.00001 -0.00702 0.00583 -0.00118 1.23085 D11 -3.08388 0.00061 0.00240 0.00101 0.00343 -3.08046 D12 0.41261 0.00009 -0.00579 -0.00337 -0.00919 0.40343 D13 -1.25715 0.00018 -0.00171 0.00015 -0.00156 -1.25872 D14 -1.65265 0.00018 -0.00185 -0.00027 -0.00210 -1.65475 D15 -1.87383 0.00019 0.00108 -0.00130 -0.00021 -1.87404 D16 1.62266 -0.00033 -0.00712 -0.00567 -0.01282 1.60984 D17 -0.04710 -0.00025 -0.00304 -0.00216 -0.00520 -0.05230 D18 -0.44260 -0.00024 -0.00317 -0.00258 -0.00574 -0.44834 D19 3.07781 -0.00070 0.00503 -0.00104 0.00402 3.08183 D20 -1.13265 -0.00120 0.00380 0.00214 0.00594 -1.12671 D21 1.35871 0.00169 -0.00029 -0.00033 -0.00060 1.35812 D22 -2.29024 -0.00101 -0.00121 0.00262 0.00144 -2.28880 D23 -0.50577 -0.00096 -0.00523 -0.00043 -0.00561 -0.51138 D24 -0.98589 -0.00015 0.00419 0.00222 0.00640 -0.97949 D25 -3.12843 0.00006 0.00586 0.00265 0.00851 -3.11992 D26 -3.12893 0.00007 0.00583 0.00275 0.00858 -3.12036 D27 1.01172 0.00028 0.00749 0.00317 0.01068 1.02240 D28 3.07936 -0.00074 0.00487 -0.00151 0.00338 3.08274 D29 -1.13175 -0.00121 0.00369 0.00188 0.00557 -1.12618 D30 0.93856 0.00064 0.00238 0.00229 0.00466 0.94322 D31 3.08434 0.00027 0.00171 0.00280 0.00449 3.08883 D32 3.08440 0.00027 0.00160 0.00288 0.00446 3.08886 D33 -1.05301 -0.00010 0.00094 0.00339 0.00430 -1.04872 D34 -1.57901 0.00147 0.00424 -0.00798 -0.00375 -1.58276 D35 0.30643 0.00034 0.00348 -0.00948 -0.00602 0.30041 D36 2.91665 -0.00266 0.00268 -0.00651 -0.00384 2.91280 D37 1.30824 0.00113 -0.00076 -0.00235 -0.00310 1.30514 D38 -3.08950 0.00000 -0.00151 -0.00385 -0.00537 -3.09487 D39 -0.47928 -0.00300 -0.00232 -0.00088 -0.00320 -0.48248 D40 -0.04733 -0.00026 -0.00304 -0.00205 -0.00510 -0.05243 D41 -0.44298 -0.00026 -0.00317 -0.00245 -0.00560 -0.44858 D42 -1.87458 0.00020 0.00125 -0.00076 0.00051 -1.87408 D43 1.62322 -0.00036 -0.00702 -0.00576 -0.01281 1.61041 D44 1.62621 0.00000 -0.00704 0.00656 -0.00049 1.62572 D45 1.23057 0.00001 -0.00717 0.00616 -0.00099 1.22957 D46 -0.20104 0.00047 -0.00274 0.00785 0.00511 -0.19592 D47 -2.98642 -0.00009 -0.01102 0.00285 -0.00820 -2.99462 D48 -1.25892 0.00020 -0.00170 0.00086 -0.00085 -1.25977 D49 -1.65457 0.00020 -0.00183 0.00045 -0.00135 -1.65592 D50 -3.08617 0.00067 0.00259 0.00214 0.00476 -3.08142 D51 0.41163 0.00011 -0.00568 -0.00285 -0.00856 0.40307 D52 -0.50541 -0.00098 -0.00516 -0.00064 -0.00576 -0.51117 D53 1.35833 0.00172 -0.00051 0.00019 -0.00030 1.35803 D54 -2.28947 -0.00103 -0.00164 0.00243 0.00081 -2.28865 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.015167 0.001800 NO RMS Displacement 0.004157 0.001200 NO Predicted change in Energy=-3.511407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124003 1.206730 0.662918 2 1 0 0.215582 2.112179 1.237159 3 6 0 -1.168225 0.733359 0.401702 4 1 0 -2.007649 1.393201 0.520295 5 1 0 -1.300627 -0.034635 -0.336659 6 6 0 1.231879 0.438007 0.480330 7 1 0 2.206518 0.805176 0.740569 8 1 0 1.213890 -0.395313 -0.193424 9 6 0 -0.324251 -1.409674 1.991100 10 1 0 -0.450730 -2.309267 1.414272 11 6 0 -1.440615 -0.578062 2.146972 12 1 0 -2.422040 -0.966719 1.947468 13 1 0 -1.407126 0.203940 2.881734 14 6 0 0.939217 -0.994261 2.278651 15 1 0 1.783578 -1.632343 2.098749 16 1 0 1.106216 -0.183620 2.959609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076093 0.000000 3 C 1.400773 2.124630 0.000000 4 H 2.144540 2.444091 1.074285 0.000000 5 H 2.137689 3.063431 1.073556 1.809134 0.000000 6 C 1.360758 2.099642 2.419486 3.377652 2.702675 7 H 2.122297 2.432834 3.392474 4.260692 3.763744 8 H 2.118424 3.054620 2.702322 3.753197 2.544288 9 C 2.968260 3.641880 2.798404 3.585136 2.874458 10 H 3.641028 4.474877 3.285981 4.114785 2.993666 11 C 2.799273 3.287574 2.199997 2.617915 2.546240 12 H 3.585566 4.115969 2.617577 2.788865 2.709905 13 H 2.876298 2.996529 2.547139 2.711339 3.228981 14 C 2.849478 3.355342 3.308914 4.180407 3.574581 15 H 3.588334 4.149987 4.146041 5.100866 4.242194 16 H 2.858777 3.005121 3.543560 4.258259 4.084174 6 7 8 9 10 6 C 0.000000 7 H 1.073526 0.000000 8 H 1.071770 1.816268 0.000000 9 C 2.849191 3.588060 2.857788 0.000000 10 H 3.354242 4.149048 3.003143 1.076102 0.000000 11 C 3.309428 4.146432 3.543621 1.400766 2.124569 12 H 4.180535 5.100957 4.257923 2.144488 2.443930 13 H 3.575734 4.243171 4.084780 2.137661 3.063388 14 C 2.317542 2.685092 2.558386 1.360736 2.099605 15 H 2.685145 2.822239 2.666242 2.122289 2.432872 16 H 2.559109 2.666931 3.161966 2.118361 3.054590 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.073556 1.809239 0.000000 14 C 2.419537 3.377645 2.702724 0.000000 15 H 3.392530 4.260653 3.763721 1.073527 0.000000 16 H 2.702279 3.753167 2.544240 1.071789 1.816232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450804 0.005433 -0.313719 2 1 0 1.798340 -0.012517 -1.331989 3 6 0 1.067568 -1.212977 0.261412 4 1 0 1.379634 -2.134577 -0.193952 5 1 0 0.922360 -1.262857 1.323932 6 6 0 1.133558 1.205545 0.243730 7 1 0 1.390789 2.125787 -0.245601 8 1 0 0.914103 1.281192 1.290061 9 6 0 -1.450343 0.007037 0.313906 10 1 0 -1.796738 -0.010474 1.332581 11 6 0 -1.069368 -1.211918 -0.261552 12 1 0 -1.382068 -2.133026 0.194331 13 1 0 -0.925247 -1.261996 -1.324210 14 6 0 -1.132121 1.206740 -0.243812 15 1 0 -1.388413 2.127316 0.245387 16 1 0 -0.913351 1.281990 -1.290334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5491013 3.5478878 2.2829040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3724174928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613985097 A.U. after 10 cycles Convg = 0.7859D-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 0.000085086 -0.000080608 0.000682665 2 1 0.000264083 0.000294705 -0.000576739 3 6 -0.003732059 -0.017226727 0.022554443 4 1 0.000010718 -0.000098626 0.000366752 5 1 -0.000076349 0.000220679 -0.000321132 6 6 -0.000299531 -0.000121704 0.000259084 7 1 0.000043985 -0.000136850 0.000175675 8 1 0.000088758 -0.000114331 0.000085198 9 6 0.000149138 0.000002768 -0.000637283 10 1 0.000116994 -0.000364447 0.000614284 11 6 0.003469097 0.017290682 -0.022615614 12 1 0.000057827 0.000086944 -0.000347878 13 1 -0.000171075 -0.000162535 0.000286762 14 6 -0.000229128 0.000188921 -0.000227938 15 1 0.000097270 0.000128250 -0.000205254 16 1 0.000125187 0.000092877 -0.000093027 ------------------------------------------------------------------- Cartesian Forces: Max 0.022615614 RMS 0.005853854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012692077 RMS 0.001768049 Search for a local minimum. Step number 10 out of a maximum of 100 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 7 8 9 10 DE= -4.87D-05 DEPred=-3.51D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 4.94D-02 DXNew= 2.4000D+00 1.4828D-01 Trust test= 1.39D+00 RLast= 4.94D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01042 0.01556 0.02905 0.02996 0.03405 Eigenvalues --- 0.03696 0.03997 0.04673 0.04735 0.05191 Eigenvalues --- 0.05820 0.06311 0.06341 0.06882 0.07214 Eigenvalues --- 0.07294 0.08157 0.09973 0.10053 0.11197 Eigenvalues --- 0.11731 0.12237 0.13036 0.14965 0.15395 Eigenvalues --- 0.16146 0.29193 0.30348 0.30715 0.35482 Eigenvalues --- 0.36536 0.36553 0.36941 0.36942 0.36944 Eigenvalues --- 0.37020 0.39244 0.39808 0.44893 0.62016 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.70718271D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05947 -1.24433 0.18486 Iteration 1 RMS(Cart)= 0.00412534 RMS(Int)= 0.00001857 Iteration 2 RMS(Cart)= 0.00001146 RMS(Int)= 0.00001467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001467 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03352 -0.00004 -0.00015 -0.00001 -0.00017 2.03336 R2 2.64708 0.00193 0.00102 0.00032 0.00132 2.64839 R3 2.57146 -0.00034 -0.00144 -0.00014 -0.00157 2.56989 R4 5.43542 -0.00255 0.00111 0.00782 0.00894 5.44436 R5 2.03010 -0.00003 -0.00023 0.00007 -0.00016 2.02995 R6 2.02873 0.00168 -0.00210 0.00140 -0.00072 2.02801 R7 4.15739 -0.01269 0.00000 0.00000 0.00001 4.15740 R8 4.81339 -0.00500 -0.00422 0.00344 -0.00079 4.81261 R9 5.43194 -0.00252 0.00243 0.00802 0.01045 5.44239 R10 4.81170 -0.00499 -0.00416 0.00368 -0.00048 4.81122 R11 2.02867 0.00004 0.00039 -0.00021 0.00017 2.02884 R12 2.02535 -0.00002 -0.00066 0.00022 -0.00043 2.02492 R13 4.37952 -0.00106 0.00000 0.00000 0.00001 4.37953 R14 4.83601 -0.00018 -0.00861 0.00008 -0.00854 4.82747 R15 4.83465 -0.00017 -0.00826 0.00029 -0.00799 4.82666 R16 2.03354 -0.00004 -0.00016 -0.00001 -0.00017 2.03337 R17 2.64706 0.00192 0.00112 0.00028 0.00139 2.64845 R18 2.57142 -0.00033 -0.00146 -0.00011 -0.00156 2.56986 R19 2.03007 -0.00002 -0.00016 0.00006 -0.00010 2.02997 R20 2.02873 0.00169 -0.00201 0.00136 -0.00066 2.02806 R21 2.02867 0.00003 0.00037 -0.00020 0.00016 2.02884 R22 2.02539 -0.00002 -0.00069 0.00021 -0.00046 2.02492 A1 2.05146 0.00072 0.00082 0.00026 0.00110 2.05256 A2 2.06878 -0.00059 0.00064 -0.00055 0.00009 2.06886 A3 1.49773 -0.00044 0.00682 0.00159 0.00840 1.50613 A4 2.13547 -0.00019 -0.00030 0.00040 0.00010 2.13557 A5 1.91766 0.00170 -0.00052 0.00026 -0.00026 1.91741 A6 2.08596 -0.00005 -0.00040 -0.00059 -0.00098 2.08498 A7 2.07576 -0.00098 -0.00029 0.00048 0.00019 2.07595 A8 1.73932 0.00084 0.00090 0.00060 0.00151 1.74083 A9 2.00308 -0.00043 0.00225 -0.00079 0.00145 2.00454 A10 1.75363 -0.00120 -0.00225 -0.00050 -0.00274 1.75088 A11 1.51766 -0.00151 -0.00335 -0.00192 -0.00530 1.51237 A12 2.10528 0.00396 -0.00190 0.00139 -0.00046 2.10482 A13 1.31125 -0.00295 0.00091 -0.00312 -0.00219 1.30906 A14 2.10996 -0.00012 0.00078 -0.00006 0.00075 2.11071 A15 2.10589 0.00055 0.00256 -0.00013 0.00247 2.10836 A16 1.71348 -0.00119 0.00029 -0.00037 -0.00008 1.71340 A17 1.53804 -0.00111 -0.00036 -0.00106 -0.00142 1.53662 A18 2.01923 -0.00029 -0.00162 0.00076 -0.00082 2.01842 A19 1.70916 0.00042 -0.00172 -0.00145 -0.00317 1.70599 A20 1.46340 0.00028 -0.00151 -0.00093 -0.00243 1.46096 A21 2.00351 0.00042 -0.00374 0.00027 -0.00347 2.00004 A22 1.49662 -0.00042 0.00704 0.00176 0.00879 1.50541 A23 1.91823 0.00169 -0.00077 0.00016 -0.00061 1.91762 A24 2.05136 0.00073 0.00064 0.00037 0.00104 2.05240 A25 2.06874 -0.00058 0.00079 -0.00062 0.00018 2.06892 A26 2.13559 -0.00020 -0.00038 0.00037 -0.00001 2.13558 A27 1.73853 0.00086 0.00153 0.00057 0.00211 1.74063 A28 1.75326 -0.00120 -0.00210 -0.00041 -0.00250 1.75075 A29 1.51707 -0.00150 -0.00308 -0.00182 -0.00492 1.51215 A30 2.10646 0.00395 -0.00199 0.00124 -0.00070 2.10576 A31 2.08591 -0.00005 -0.00055 -0.00053 -0.00107 2.08484 A32 2.07573 -0.00097 -0.00019 0.00047 0.00027 2.07601 A33 2.00329 -0.00044 0.00193 -0.00081 0.00112 2.00441 A34 1.31046 -0.00295 0.00083 -0.00298 -0.00213 1.30832 A35 1.71323 -0.00119 0.00033 -0.00026 0.00008 1.71330 A36 1.70921 0.00041 -0.00216 -0.00151 -0.00367 1.70554 A37 1.53776 -0.00110 -0.00031 -0.00096 -0.00127 1.53649 A38 1.46337 0.00027 -0.00192 -0.00097 -0.00290 1.46048 A39 2.00437 0.00041 -0.00395 0.00015 -0.00381 2.00056 A40 2.10998 -0.00012 0.00082 -0.00008 0.00076 2.11075 A41 2.10579 0.00055 0.00259 -0.00010 0.00252 2.10832 A42 2.01914 -0.00029 -0.00149 0.00078 -0.00068 2.01846 D1 0.30052 0.00046 -0.00996 -0.00202 -0.01197 0.28856 D2 2.91260 -0.00268 -0.00608 -0.00412 -0.01018 2.90242 D3 -1.58363 0.00138 -0.00769 -0.00160 -0.00929 -1.59292 D4 -3.09465 0.00012 -0.00445 -0.00163 -0.00608 -3.10073 D5 -0.48258 -0.00302 -0.00056 -0.00373 -0.00429 -0.48687 D6 1.30438 0.00104 -0.00218 -0.00121 -0.00340 1.30097 D7 -0.19485 0.00037 0.00706 0.00195 0.00902 -0.18583 D8 -2.99415 -0.00004 0.00096 -0.00018 0.00080 -2.99335 D9 1.62689 0.00006 0.00542 -0.00005 0.00538 1.63227 D10 1.23085 0.00003 0.00497 0.00023 0.00521 1.23606 D11 -3.08046 0.00053 0.00150 0.00144 0.00294 -3.07751 D12 0.40343 0.00012 -0.00460 -0.00069 -0.00528 0.39815 D13 -1.25872 0.00022 -0.00014 -0.00056 -0.00070 -1.25941 D14 -1.65475 0.00019 -0.00059 -0.00029 -0.00087 -1.65563 D15 -1.87404 0.00015 -0.00117 0.00010 -0.00107 -1.87511 D16 1.60984 -0.00026 -0.00728 -0.00203 -0.00929 1.60055 D17 -0.05230 -0.00016 -0.00281 -0.00190 -0.00471 -0.05701 D18 -0.44834 -0.00019 -0.00326 -0.00162 -0.00489 -0.45322 D19 3.08183 -0.00069 -0.00020 0.00178 0.00154 3.08337 D20 -1.12671 -0.00128 0.00293 0.00181 0.00475 -1.12195 D21 1.35812 0.00180 -0.00037 0.00126 0.00087 1.35898 D22 -2.28880 -0.00107 0.00259 -0.00070 0.00188 -2.28692 D23 -0.51138 -0.00098 -0.00132 -0.00294 -0.00428 -0.51566 D24 -0.97949 -0.00019 0.00307 0.00271 0.00580 -0.97370 D25 -3.11992 -0.00004 0.00383 0.00322 0.00705 -3.11287 D26 -3.12036 -0.00003 0.00392 0.00330 0.00723 -3.11313 D27 1.02240 0.00013 0.00468 0.00381 0.00848 1.03088 D28 3.08274 -0.00070 -0.00073 0.00179 0.00103 3.08377 D29 -1.12618 -0.00129 0.00263 0.00180 0.00444 -1.12174 D30 0.94322 0.00053 0.00283 0.00172 0.00456 0.94779 D31 3.08883 0.00020 0.00324 0.00117 0.00443 3.09326 D32 3.08886 0.00021 0.00331 0.00118 0.00450 3.09336 D33 -1.04872 -0.00012 0.00372 0.00064 0.00436 -1.04436 D34 -1.58276 0.00138 -0.00773 -0.00176 -0.00949 -1.59225 D35 0.30041 0.00047 -0.00946 -0.00207 -0.01152 0.28889 D36 2.91280 -0.00268 -0.00645 -0.00411 -0.01053 2.90227 D37 1.30514 0.00103 -0.00261 -0.00130 -0.00393 1.30121 D38 -3.09487 0.00013 -0.00434 -0.00161 -0.00596 -3.10083 D39 -0.48248 -0.00303 -0.00133 -0.00365 -0.00498 -0.48745 D40 -0.05243 -0.00017 -0.00270 -0.00191 -0.00460 -0.05703 D41 -0.44858 -0.00019 -0.00313 -0.00161 -0.00473 -0.45331 D42 -1.87408 0.00015 -0.00058 0.00011 -0.00047 -1.87455 D43 1.61041 -0.00027 -0.00735 -0.00209 -0.00943 1.60098 D44 1.62572 0.00006 0.00572 0.00006 0.00579 1.63152 D45 1.22957 0.00004 0.00530 0.00036 0.00566 1.23524 D46 -0.19592 0.00039 0.00785 0.00207 0.00993 -0.18600 D47 -2.99462 -0.00004 0.00108 -0.00012 0.00097 -2.99365 D48 -1.25977 0.00023 0.00061 -0.00054 0.00007 -1.25970 D49 -1.65592 0.00021 0.00019 -0.00025 -0.00006 -1.65598 D50 -3.08142 0.00055 0.00274 0.00147 0.00420 -3.07721 D51 0.40307 0.00013 -0.00403 -0.00073 -0.00476 0.39831 D52 -0.51117 -0.00099 -0.00153 -0.00293 -0.00448 -0.51565 D53 1.35803 0.00181 0.00014 0.00115 0.00127 1.35930 D54 -2.28865 -0.00107 0.00232 -0.00073 0.00158 -2.28708 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.015878 0.001800 NO RMS Displacement 0.004124 0.001200 NO Predicted change in Energy=-1.604999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125418 1.207338 0.663029 2 1 0 0.220553 2.115669 1.231952 3 6 0 -1.168722 0.736185 0.403541 4 1 0 -2.006465 1.396816 0.528698 5 1 0 -1.304206 -0.028720 -0.336914 6 6 0 1.230941 0.436940 0.479428 7 1 0 2.206717 0.800702 0.740568 8 1 0 1.211650 -0.399828 -0.189642 9 6 0 -0.323065 -1.410879 1.991460 10 1 0 -0.447573 -2.314433 1.420594 11 6 0 -1.441635 -0.580514 2.144755 12 1 0 -2.421179 -0.970598 1.939176 13 1 0 -1.412378 0.199636 2.881150 14 6 0 0.938576 -0.993044 2.279620 15 1 0 1.785158 -1.627962 2.098444 16 1 0 1.105830 -0.178613 2.955587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.401470 2.125871 0.000000 4 H 2.144498 2.443548 1.074202 0.000000 5 H 2.138118 3.063435 1.073177 1.809586 0.000000 6 C 1.359928 2.098883 2.419440 3.377068 2.703743 7 H 2.122068 2.432169 3.392836 4.260416 3.765035 8 H 2.118946 3.054657 2.703435 3.755024 2.547340 9 C 2.970004 3.648138 2.801161 3.585618 2.879987 10 H 3.647615 4.484170 3.295561 4.122983 3.007847 11 C 2.801353 3.296283 2.200001 2.615436 2.545986 12 H 3.585682 4.123586 2.615327 2.786770 2.704691 13 H 2.881030 3.009567 2.546723 2.705588 3.227968 14 C 2.848908 3.358164 3.309170 4.177371 3.578581 15 H 3.585259 4.148924 4.145756 5.098018 4.246495 16 H 2.852699 3.003059 3.538839 4.249488 4.083051 6 7 8 9 10 6 C 0.000000 7 H 1.073618 0.000000 8 H 1.071544 1.815688 0.000000 9 C 2.848791 3.585473 2.852153 0.000000 10 H 3.357567 4.148706 3.001932 1.076011 0.000000 11 C 3.309258 4.146079 3.538641 1.401501 2.125804 12 H 4.177321 5.098195 4.249129 2.144450 2.443346 13 H 3.579346 4.247495 4.083459 2.138202 3.063432 14 C 2.317547 2.682235 2.554159 1.359911 2.098905 15 H 2.681826 2.814240 2.659429 2.122069 2.432245 16 H 2.554589 2.660323 3.154774 2.118905 3.054667 11 12 13 14 15 11 C 0.000000 12 H 1.074214 0.000000 13 H 1.073204 1.809542 0.000000 14 C 2.419457 3.377035 2.703943 0.000000 15 H 3.392858 4.260372 3.765233 1.073614 0.000000 16 H 2.703433 3.755013 2.547544 1.071543 1.815708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451800 0.007321 -0.312522 2 1 0 1.806606 -0.007624 -1.328237 3 6 0 1.068658 -1.213379 0.259502 4 1 0 1.378339 -2.133025 -0.201214 5 1 0 0.925436 -1.266929 1.321730 6 6 0 1.132472 1.205185 0.246548 7 1 0 1.386945 2.127195 -0.241096 8 1 0 0.905975 1.280154 1.291194 9 6 0 -1.451677 0.007929 0.312574 10 1 0 -1.805776 -0.006938 1.328543 11 6 0 -1.069237 -1.212984 -0.259540 12 1 0 -1.379186 -2.132413 0.201458 13 1 0 -0.926867 -1.266823 -1.321895 14 6 0 -1.131996 1.205625 -0.246613 15 1 0 -1.385662 2.127769 0.241188 16 1 0 -0.905932 1.280452 -1.291362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5500005 3.5466547 2.2818578 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3664523977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614011575 A.U. after 10 cycles Convg = 0.8002D-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 -0.000339427 0.000111331 0.000156211 2 1 0.000142205 0.000133286 -0.000240059 3 6 -0.003471945 -0.017283994 0.023303932 4 1 -0.000040354 -0.000020808 0.000033269 5 1 -0.000157384 0.000031871 -0.000456876 6 6 0.000348193 -0.000313531 0.000350138 7 1 -0.000020714 0.000032401 -0.000021310 8 1 -0.000068063 -0.000062435 -0.000161794 9 6 -0.000372416 0.000013121 -0.000206766 10 1 0.000087447 -0.000174363 0.000262602 11 6 0.003721890 0.017211902 -0.023247206 12 1 -0.000026863 0.000036035 -0.000040574 13 1 -0.000180182 0.000035282 0.000401886 14 6 0.000464204 0.000191291 -0.000315153 15 1 -0.000032004 -0.000032451 0.000032368 16 1 -0.000054588 0.000091062 0.000149332 ------------------------------------------------------------------- Cartesian Forces: Max 0.023303932 RMS 0.005961925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012781439 RMS 0.001779731 Search for a local minimum. Step number 11 out of a maximum of 100 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 7 8 9 10 11 DE= -2.65D-05 DEPred=-1.60D-05 R= 1.65D+00 SS= 1.41D+00 RLast= 5.00D-02 DXNew= 2.4000D+00 1.4986D-01 Trust test= 1.65D+00 RLast= 5.00D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00824 0.01286 0.02411 0.02905 0.03401 Eigenvalues --- 0.03788 0.03948 0.04667 0.04733 0.05182 Eigenvalues --- 0.05819 0.06313 0.06448 0.06878 0.07303 Eigenvalues --- 0.07396 0.08250 0.09975 0.10051 0.11204 Eigenvalues --- 0.11525 0.12167 0.13054 0.15393 0.15662 Eigenvalues --- 0.16151 0.29199 0.30381 0.30750 0.35984 Eigenvalues --- 0.36536 0.36545 0.36942 0.36944 0.36976 Eigenvalues --- 0.37024 0.39815 0.40200 0.44889 0.63850 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.36415791D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.21685 -2.18119 1.09073 -0.12639 Iteration 1 RMS(Cart)= 0.00314664 RMS(Int)= 0.00001360 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001171 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03336 0.00000 -0.00010 0.00006 -0.00004 2.03332 R2 2.64839 0.00177 0.00046 0.00006 0.00054 2.64893 R3 2.56989 0.00003 -0.00016 0.00035 0.00018 2.57007 R4 5.44436 -0.00258 0.00834 0.00345 0.01178 5.45614 R5 2.02995 0.00002 0.00000 0.00008 0.00008 2.03003 R6 2.02801 0.00191 0.00119 -0.00057 0.00063 2.02864 R7 4.15740 -0.01278 0.00001 0.00000 -0.00001 4.15739 R8 4.81261 -0.00505 0.00261 0.00026 0.00289 4.81550 R9 5.44239 -0.00257 0.00907 0.00353 0.01258 5.45497 R10 4.81122 -0.00504 0.00292 0.00045 0.00338 4.81459 R11 2.02884 -0.00001 -0.00013 0.00011 -0.00001 2.02883 R12 2.02492 0.00002 0.00029 -0.00010 0.00019 2.02511 R13 4.37953 -0.00100 0.00001 0.00000 0.00000 4.37953 R14 4.82747 0.00002 -0.00125 0.00060 -0.00064 4.82683 R15 4.82666 0.00003 -0.00094 0.00066 -0.00027 4.82639 R16 2.03337 0.00000 -0.00010 0.00006 -0.00005 2.03332 R17 2.64845 0.00175 0.00043 0.00005 0.00050 2.64895 R18 2.56986 0.00004 -0.00012 0.00033 0.00020 2.57006 R19 2.02997 0.00002 0.00001 0.00007 0.00008 2.03005 R20 2.02806 0.00191 0.00117 -0.00057 0.00061 2.02867 R21 2.02884 -0.00001 -0.00012 0.00011 -0.00001 2.02883 R22 2.02492 0.00002 0.00027 -0.00009 0.00018 2.02510 A1 2.05256 0.00064 0.00103 -0.00033 0.00068 2.05324 A2 2.06886 -0.00057 -0.00048 -0.00013 -0.00061 2.06825 A3 1.50613 -0.00055 0.00482 0.00086 0.00568 1.51182 A4 2.13557 -0.00013 0.00016 0.00042 0.00058 2.13615 A5 1.91741 0.00175 -0.00018 -0.00004 -0.00023 1.91717 A6 2.08498 -0.00005 -0.00055 0.00000 -0.00055 2.08443 A7 2.07595 -0.00094 0.00020 -0.00013 0.00008 2.07603 A8 1.74083 0.00089 0.00099 0.00053 0.00150 1.74233 A9 2.00454 -0.00052 -0.00022 -0.00051 -0.00073 2.00380 A10 1.75088 -0.00109 -0.00117 0.00029 -0.00088 1.75000 A11 1.51237 -0.00144 -0.00277 -0.00029 -0.00304 1.50933 A12 2.10482 0.00397 0.00108 0.00015 0.00118 2.10600 A13 1.30906 -0.00299 -0.00290 -0.00112 -0.00402 1.30503 A14 2.11071 -0.00010 0.00013 -0.00023 -0.00011 2.11060 A15 2.10836 0.00037 0.00033 0.00009 0.00040 2.10875 A16 1.71340 -0.00124 -0.00013 -0.00022 -0.00036 1.71304 A17 1.53662 -0.00116 -0.00105 -0.00052 -0.00157 1.53504 A18 2.01842 -0.00018 0.00036 -0.00003 0.00032 2.01873 A19 1.70599 0.00051 -0.00171 0.00040 -0.00131 1.70468 A20 1.46096 0.00040 -0.00105 0.00067 -0.00038 1.46058 A21 2.00004 0.00048 -0.00027 0.00036 0.00009 2.00013 A22 1.50541 -0.00055 0.00508 0.00093 0.00602 1.51143 A23 1.91762 0.00175 -0.00030 -0.00003 -0.00034 1.91728 A24 2.05240 0.00064 0.00113 -0.00032 0.00079 2.05319 A25 2.06892 -0.00058 -0.00053 -0.00012 -0.00066 2.06826 A26 2.13558 -0.00013 0.00011 0.00043 0.00054 2.13612 A27 1.74063 0.00089 0.00119 0.00046 0.00163 1.74227 A28 1.75075 -0.00109 -0.00111 0.00029 -0.00082 1.74993 A29 1.51215 -0.00144 -0.00265 -0.00030 -0.00293 1.50922 A30 2.10576 0.00396 0.00088 0.00002 0.00085 2.10661 A31 2.08484 -0.00005 -0.00050 0.00001 -0.00049 2.08435 A32 2.07601 -0.00094 0.00020 -0.00013 0.00007 2.07607 A33 2.00441 -0.00052 -0.00032 -0.00043 -0.00075 2.00365 A34 1.30832 -0.00298 -0.00276 -0.00101 -0.00378 1.30455 A35 1.71330 -0.00124 -0.00007 -0.00022 -0.00029 1.71301 A36 1.70554 0.00052 -0.00184 0.00051 -0.00133 1.70422 A37 1.53649 -0.00116 -0.00100 -0.00050 -0.00150 1.53498 A38 1.46048 0.00041 -0.00116 0.00078 -0.00038 1.46010 A39 2.00056 0.00048 -0.00046 0.00031 -0.00014 2.00041 A40 2.11075 -0.00010 0.00010 -0.00021 -0.00012 2.11062 A41 2.10832 0.00038 0.00039 0.00006 0.00043 2.10875 A42 2.01846 -0.00018 0.00040 -0.00004 0.00034 2.01880 D1 0.28856 0.00065 -0.00617 -0.00019 -0.00637 0.28218 D2 2.90242 -0.00264 -0.00740 -0.00167 -0.00909 2.89333 D3 -1.59292 0.00141 -0.00520 -0.00088 -0.00608 -1.59901 D4 -3.10073 0.00025 -0.00305 -0.00040 -0.00344 -3.10418 D5 -0.48687 -0.00303 -0.00428 -0.00187 -0.00616 -0.49303 D6 1.30097 0.00102 -0.00208 -0.00108 -0.00315 1.29782 D7 -0.18583 0.00021 0.00510 -0.00075 0.00435 -0.18148 D8 -2.99335 -0.00010 0.00230 -0.00015 0.00214 -2.99121 D9 1.63227 -0.00001 0.00300 -0.00048 0.00250 1.63478 D10 1.23606 -0.00002 0.00322 -0.00026 0.00295 1.23901 D11 -3.07751 0.00045 0.00173 -0.00052 0.00122 -3.07630 D12 0.39815 0.00013 -0.00108 0.00008 -0.00099 0.39715 D13 -1.25941 0.00022 -0.00038 -0.00025 -0.00063 -1.26004 D14 -1.65563 0.00021 -0.00015 -0.00002 -0.00018 -1.65580 D15 -1.87511 0.00010 -0.00045 -0.00172 -0.00217 -1.87728 D16 1.60055 -0.00022 -0.00326 -0.00112 -0.00438 1.59617 D17 -0.05701 -0.00013 -0.00256 -0.00145 -0.00401 -0.06102 D18 -0.45322 -0.00014 -0.00234 -0.00123 -0.00356 -0.45679 D19 3.08337 -0.00072 0.00105 0.00085 0.00192 3.08529 D20 -1.12195 -0.00131 0.00235 0.00103 0.00338 -1.11857 D21 1.35898 0.00185 0.00145 0.00054 0.00200 1.36099 D22 -2.28692 -0.00114 0.00017 -0.00073 -0.00055 -2.28747 D23 -0.51566 -0.00104 -0.00296 -0.00138 -0.00433 -0.51999 D24 -0.97370 -0.00019 0.00342 0.00209 0.00549 -0.96821 D25 -3.11287 -0.00007 0.00392 0.00183 0.00575 -3.10712 D26 -3.11313 -0.00007 0.00406 0.00182 0.00587 -3.10725 D27 1.03088 0.00004 0.00456 0.00157 0.00613 1.03702 D28 3.08377 -0.00071 0.00094 0.00081 0.00176 3.08554 D29 -1.12174 -0.00131 0.00227 0.00103 0.00329 -1.11845 D30 0.94779 0.00041 0.00250 0.00100 0.00349 0.95128 D31 3.09326 0.00012 0.00209 0.00086 0.00295 3.09620 D32 3.09336 0.00012 0.00214 0.00081 0.00295 3.09631 D33 -1.04436 -0.00017 0.00173 0.00067 0.00240 -1.04195 D34 -1.59225 0.00140 -0.00536 -0.00099 -0.00636 -1.59861 D35 0.28889 0.00064 -0.00611 -0.00035 -0.00647 0.28243 D36 2.90227 -0.00263 -0.00749 -0.00162 -0.00912 2.89315 D37 1.30121 0.00102 -0.00225 -0.00104 -0.00329 1.29792 D38 -3.10083 0.00025 -0.00300 -0.00040 -0.00339 -3.10423 D39 -0.48745 -0.00302 -0.00438 -0.00167 -0.00605 -0.49350 D40 -0.05703 -0.00012 -0.00253 -0.00147 -0.00400 -0.06103 D41 -0.45331 -0.00013 -0.00228 -0.00124 -0.00352 -0.45683 D42 -1.87455 0.00009 -0.00030 -0.00188 -0.00218 -1.87672 D43 1.60098 -0.00022 -0.00338 -0.00118 -0.00456 1.59643 D44 1.63152 0.00000 0.00326 -0.00040 0.00284 1.63436 D45 1.23524 -0.00001 0.00351 -0.00018 0.00332 1.23856 D46 -0.18600 0.00021 0.00549 -0.00082 0.00467 -0.18133 D47 -2.99365 -0.00010 0.00241 -0.00012 0.00228 -2.99137 D48 -1.25970 0.00022 -0.00013 -0.00033 -0.00046 -1.26016 D49 -1.65598 0.00021 0.00012 -0.00010 0.00002 -1.65596 D50 -3.07721 0.00044 0.00210 -0.00074 0.00137 -3.07585 D51 0.39831 0.00013 -0.00098 -0.00004 -0.00101 0.39730 D52 -0.51565 -0.00104 -0.00303 -0.00135 -0.00436 -0.52001 D53 1.35930 0.00184 0.00152 0.00041 0.00195 1.36124 D54 -2.28708 -0.00114 0.00014 -0.00067 -0.00053 -2.28760 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.010918 0.001800 NO RMS Displacement 0.003147 0.001200 NO Predicted change in Energy=-3.970641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126492 1.207441 0.662552 2 1 0 0.224757 2.117416 1.228267 3 6 0 -1.169137 0.738407 0.405130 4 1 0 -2.005417 1.400204 0.534208 5 1 0 -1.307848 -0.022942 -0.338866 6 6 0 1.230864 0.435402 0.478205 7 1 0 2.207252 0.797762 0.738975 8 1 0 1.209821 -0.402545 -0.189492 9 6 0 -0.322128 -1.411346 1.992103 10 1 0 -0.444364 -2.317532 1.424979 11 6 0 -1.442512 -0.582549 2.143039 12 1 0 -2.420706 -0.974186 1.933797 13 1 0 -1.417592 0.195366 2.882418 14 6 0 0.938838 -0.991546 2.280861 15 1 0 1.786382 -1.625291 2.100111 16 1 0 1.104920 -0.175365 2.955158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 C 1.401754 2.126537 0.000000 4 H 2.144449 2.443315 1.074244 0.000000 5 H 2.138693 3.063644 1.073510 1.809477 0.000000 6 C 1.360025 2.098575 2.420157 3.377498 2.706056 7 H 2.122085 2.431292 3.393374 4.260452 3.767124 8 H 2.119349 3.054603 2.704588 3.756515 2.550504 9 C 2.971029 3.651669 2.803096 3.586605 2.886646 10 H 3.651385 4.489453 3.302144 4.129397 3.020248 11 C 2.803155 3.302485 2.199997 2.614672 2.547773 12 H 3.586611 4.129679 2.614617 2.787300 2.703390 13 H 2.887265 3.021226 2.548250 2.703935 3.230538 14 C 2.848574 3.359094 3.309783 4.176110 3.584517 15 H 3.584157 4.148088 4.146700 5.097392 4.253279 16 H 2.850530 3.002280 3.536801 4.244716 4.085985 6 7 8 9 10 6 C 0.000000 7 H 1.073611 0.000000 8 H 1.071642 1.815946 0.000000 9 C 2.848535 3.584446 2.850247 0.000000 10 H 3.358782 4.148100 3.001670 1.075986 0.000000 11 C 3.309809 4.146979 3.536661 1.401765 2.126517 12 H 4.176081 5.097587 4.244509 2.144420 2.443236 13 H 3.584994 4.254025 4.086250 2.138744 3.063651 14 C 2.317548 2.681028 2.554016 1.360017 2.098576 15 H 2.680603 2.810873 2.658911 2.122086 2.431302 16 H 2.554251 2.659620 3.154590 2.119336 3.054604 11 12 13 14 15 11 C 0.000000 12 H 1.074256 0.000000 13 H 1.073524 1.809411 0.000000 14 C 2.420144 3.377468 2.706177 0.000000 15 H 3.393362 4.260420 3.767260 1.073608 0.000000 16 H 2.704578 3.756505 2.550647 1.071639 1.815979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452407 0.008348 -0.311955 2 1 0 1.811154 -0.003854 -1.326300 3 6 0 1.069345 -1.214077 0.257127 4 1 0 1.377843 -2.132253 -0.207395 5 1 0 0.930372 -1.271511 1.320053 6 6 0 1.131915 1.205257 0.248725 7 1 0 1.385676 2.128084 -0.237727 8 1 0 0.903166 1.278705 1.293089 9 6 0 -1.452368 0.008749 0.311979 10 1 0 -1.810730 -0.003355 1.326462 11 6 0 -1.069701 -1.213798 -0.257135 12 1 0 -1.378400 -2.131848 0.207530 13 1 0 -0.931287 -1.271446 -1.320137 14 6 0 -1.131604 1.205540 -0.248779 15 1 0 -1.384672 2.128460 0.237852 16 1 0 -0.903091 1.278903 -1.293197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5483721 3.5451607 2.2803970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3217461604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614020871 A.U. after 10 cycles Convg = 0.4952D-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 -0.000140596 0.000084519 -0.000035359 2 1 0.000034429 0.000015981 -0.000012725 3 6 -0.003450082 -0.017450768 0.023163832 4 1 -0.000002161 0.000022927 -0.000046377 5 1 -0.000097294 0.000030048 -0.000123922 6 6 0.000104573 -0.000259922 0.000334256 7 1 -0.000006286 0.000078170 -0.000132549 8 1 -0.000069051 -0.000004744 -0.000091267 9 6 -0.000164917 -0.000021886 0.000008019 10 1 0.000029769 -0.000028400 0.000019141 11 6 0.003758254 0.017373061 -0.023111041 12 1 -0.000007909 -0.000018818 0.000039827 13 1 -0.000095105 0.000015052 0.000089909 14 6 0.000215161 0.000214424 -0.000337549 15 1 -0.000041717 -0.000080543 0.000152671 16 1 -0.000067069 0.000030899 0.000083135 ------------------------------------------------------------------- Cartesian Forces: Max 0.023163832 RMS 0.005957572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012749395 RMS 0.001773890 Search for a local minimum. Step number 12 out of a maximum of 100 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 7 8 9 10 11 12 DE= -9.30D-06 DEPred=-3.97D-06 R= 2.34D+00 SS= 1.41D+00 RLast= 3.67D-02 DXNew= 2.4000D+00 1.1003D-01 Trust test= 2.34D+00 RLast= 3.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00567 0.01449 0.02056 0.02902 0.03396 Eigenvalues --- 0.03940 0.03974 0.04673 0.04734 0.05182 Eigenvalues --- 0.05821 0.06318 0.06714 0.06867 0.07239 Eigenvalues --- 0.07318 0.08227 0.09971 0.10045 0.11204 Eigenvalues --- 0.11615 0.12039 0.13060 0.15324 0.15390 Eigenvalues --- 0.16157 0.29188 0.30386 0.30698 0.35064 Eigenvalues --- 0.36536 0.36553 0.36942 0.36944 0.36965 Eigenvalues --- 0.37016 0.39721 0.39829 0.44885 0.59295 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.22171778D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61602 -0.91739 0.43282 -0.14618 0.01473 Iteration 1 RMS(Cart)= 0.00175895 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03332 0.00001 0.00001 0.00001 0.00003 2.03335 R2 2.64893 0.00167 0.00010 -0.00011 -0.00001 2.64892 R3 2.57007 -0.00022 0.00032 -0.00016 0.00016 2.57024 R4 5.45614 -0.00268 0.00500 0.00104 0.00604 5.46218 R5 2.03003 0.00001 0.00007 -0.00002 0.00005 2.03008 R6 2.02864 0.00175 0.00031 0.00009 0.00040 2.02904 R7 4.15739 -0.01275 -0.00001 0.00000 0.00000 4.15739 R8 4.81550 -0.00511 0.00155 -0.00082 0.00073 4.81623 R9 5.45497 -0.00267 0.00519 0.00120 0.00639 5.46136 R10 4.81459 -0.00510 0.00176 -0.00069 0.00108 4.81567 R11 2.02883 -0.00001 -0.00002 -0.00001 -0.00003 2.02880 R12 2.02511 -0.00007 0.00012 0.00006 0.00018 2.02530 R13 4.37953 -0.00093 0.00000 0.00000 0.00000 4.37953 R14 4.82683 0.00004 0.00086 0.00001 0.00086 4.82770 R15 4.82639 0.00004 0.00097 0.00006 0.00103 4.82742 R16 2.03332 0.00001 0.00001 0.00002 0.00003 2.03335 R17 2.64895 0.00166 0.00007 -0.00011 -0.00004 2.64892 R18 2.57006 -0.00022 0.00032 -0.00015 0.00017 2.57023 R19 2.03005 0.00001 0.00006 -0.00002 0.00004 2.03009 R20 2.02867 0.00175 0.00029 0.00009 0.00039 2.02905 R21 2.02883 -0.00001 -0.00001 -0.00001 -0.00003 2.02880 R22 2.02510 -0.00007 0.00012 0.00006 0.00019 2.02529 A1 2.05324 0.00058 0.00011 0.00023 0.00033 2.05357 A2 2.06825 -0.00050 -0.00032 -0.00001 -0.00033 2.06792 A3 1.51182 -0.00062 0.00166 0.00072 0.00238 1.51420 A4 2.13615 -0.00015 0.00033 -0.00023 0.00010 2.13625 A5 1.91717 0.00174 -0.00006 -0.00007 -0.00014 1.91704 A6 2.08443 -0.00008 -0.00015 -0.00036 -0.00051 2.08392 A7 2.07603 -0.00092 0.00001 0.00029 0.00030 2.07633 A8 1.74233 0.00087 0.00059 0.00040 0.00099 1.74332 A9 2.00380 -0.00052 -0.00062 -0.00009 -0.00071 2.00309 A10 1.75000 -0.00107 -0.00002 0.00032 0.00030 1.75031 A11 1.50933 -0.00141 -0.00081 -0.00024 -0.00106 1.50827 A12 2.10600 0.00393 0.00065 -0.00037 0.00027 2.10627 A13 1.30503 -0.00296 -0.00182 -0.00018 -0.00200 1.30303 A14 2.11060 -0.00011 -0.00018 -0.00012 -0.00030 2.11030 A15 2.10875 0.00038 -0.00011 -0.00002 -0.00013 2.10862 A16 1.71304 -0.00124 -0.00021 -0.00005 -0.00026 1.71279 A17 1.53504 -0.00115 -0.00065 -0.00052 -0.00117 1.53387 A18 2.01873 -0.00018 0.00026 -0.00003 0.00024 2.01897 A19 1.70468 0.00054 -0.00018 0.00057 0.00039 1.70507 A20 1.46058 0.00044 0.00021 0.00095 0.00116 1.46174 A21 2.00013 0.00046 0.00053 0.00011 0.00064 2.00077 A22 1.51143 -0.00062 0.00178 0.00076 0.00254 1.51397 A23 1.91728 0.00174 -0.00007 -0.00008 -0.00016 1.91712 A24 2.05319 0.00058 0.00017 0.00021 0.00038 2.05357 A25 2.06826 -0.00051 -0.00036 0.00001 -0.00034 2.06792 A26 2.13612 -0.00015 0.00033 -0.00022 0.00011 2.13623 A27 1.74227 0.00087 0.00056 0.00041 0.00096 1.74323 A28 1.74993 -0.00107 -0.00002 0.00032 0.00030 1.75024 A29 1.50922 -0.00142 -0.00081 -0.00024 -0.00105 1.50817 A30 2.10661 0.00392 0.00051 -0.00046 0.00004 2.10665 A31 2.08435 -0.00008 -0.00011 -0.00035 -0.00046 2.08389 A32 2.07607 -0.00092 0.00000 0.00028 0.00028 2.07635 A33 2.00365 -0.00051 -0.00058 -0.00006 -0.00063 2.00302 A34 1.30455 -0.00296 -0.00170 -0.00011 -0.00181 1.30274 A35 1.71301 -0.00124 -0.00019 -0.00005 -0.00024 1.71277 A36 1.70422 0.00055 -0.00011 0.00066 0.00055 1.70476 A37 1.53498 -0.00115 -0.00063 -0.00052 -0.00115 1.53383 A38 1.46010 0.00045 0.00028 0.00104 0.00132 1.46142 A39 2.00041 0.00046 0.00046 0.00008 0.00053 2.00095 A40 2.11062 -0.00011 -0.00019 -0.00012 -0.00031 2.11031 A41 2.10875 0.00038 -0.00011 -0.00002 -0.00013 2.10862 A42 2.01880 -0.00019 0.00026 -0.00004 0.00022 2.01902 D1 0.28218 0.00072 -0.00142 -0.00013 -0.00155 0.28063 D2 2.89333 -0.00256 -0.00318 -0.00048 -0.00366 2.88968 D3 -1.59901 0.00148 -0.00173 -0.00065 -0.00237 -1.60138 D4 -3.10418 0.00030 -0.00090 -0.00018 -0.00108 -3.10526 D5 -0.49303 -0.00299 -0.00265 -0.00053 -0.00318 -0.49621 D6 1.29782 0.00105 -0.00120 -0.00069 -0.00190 1.29592 D7 -0.18148 0.00012 0.00073 -0.00084 -0.00011 -0.18159 D8 -2.99121 -0.00015 0.00076 -0.00023 0.00053 -2.99068 D9 1.63478 -0.00006 0.00032 -0.00022 0.00010 1.63488 D10 1.23901 -0.00005 0.00059 -0.00002 0.00057 1.23958 D11 -3.07630 0.00041 0.00014 -0.00082 -0.00068 -3.07697 D12 0.39715 0.00013 0.00018 -0.00022 -0.00003 0.39712 D13 -1.26004 0.00022 -0.00026 -0.00020 -0.00047 -1.26051 D14 -1.65580 0.00023 0.00001 0.00000 0.00000 -1.65580 D15 -1.87728 0.00007 -0.00112 -0.00167 -0.00278 -1.88006 D16 1.59617 -0.00021 -0.00108 -0.00106 -0.00214 1.59403 D17 -0.06102 -0.00012 -0.00152 -0.00105 -0.00257 -0.06359 D18 -0.45679 -0.00011 -0.00125 -0.00085 -0.00210 -0.45889 D19 3.08529 -0.00074 0.00089 0.00102 0.00191 3.08720 D20 -1.11857 -0.00129 0.00116 0.00128 0.00244 -1.11613 D21 1.36099 0.00184 0.00091 0.00015 0.00106 1.36205 D22 -2.28747 -0.00116 -0.00063 -0.00027 -0.00090 -2.28837 D23 -0.51999 -0.00105 -0.00175 -0.00087 -0.00262 -0.52261 D24 -0.96821 -0.00022 0.00218 0.00096 0.00314 -0.96507 D25 -3.10712 -0.00008 0.00212 0.00110 0.00322 -3.10390 D26 -3.10725 -0.00007 0.00216 0.00111 0.00327 -3.10399 D27 1.03702 0.00007 0.00210 0.00125 0.00334 1.04036 D28 3.08554 -0.00074 0.00088 0.00097 0.00184 3.08738 D29 -1.11845 -0.00129 0.00116 0.00126 0.00242 -1.11602 D30 0.95128 0.00041 0.00122 0.00120 0.00242 0.95370 D31 3.09620 0.00012 0.00095 0.00123 0.00218 3.09838 D32 3.09631 0.00012 0.00093 0.00121 0.00214 3.09845 D33 -1.04195 -0.00016 0.00066 0.00124 0.00190 -1.04005 D34 -1.59861 0.00147 -0.00185 -0.00070 -0.00255 -1.60116 D35 0.28243 0.00072 -0.00155 -0.00018 -0.00173 0.28069 D36 2.89315 -0.00255 -0.00314 -0.00045 -0.00358 2.88956 D37 1.29792 0.00105 -0.00119 -0.00070 -0.00190 1.29602 D38 -3.10423 0.00029 -0.00089 -0.00019 -0.00108 -3.10531 D39 -0.49350 -0.00298 -0.00248 -0.00045 -0.00293 -0.49644 D40 -0.06103 -0.00012 -0.00153 -0.00105 -0.00258 -0.06362 D41 -0.45683 -0.00011 -0.00125 -0.00085 -0.00210 -0.45893 D42 -1.87672 0.00006 -0.00122 -0.00177 -0.00299 -1.87971 D43 1.59643 -0.00021 -0.00115 -0.00110 -0.00225 1.59418 D44 1.63436 -0.00006 0.00044 -0.00017 0.00027 1.63462 D45 1.23856 -0.00005 0.00071 0.00004 0.00075 1.23931 D46 -0.18133 0.00012 0.00075 -0.00088 -0.00014 -0.18147 D47 -2.99137 -0.00015 0.00082 -0.00022 0.00060 -2.99077 D48 -1.26016 0.00022 -0.00029 -0.00019 -0.00048 -1.26064 D49 -1.65596 0.00023 -0.00002 0.00001 0.00000 -1.65596 D50 -3.07585 0.00040 0.00002 -0.00091 -0.00089 -3.07674 D51 0.39730 0.00013 0.00009 -0.00024 -0.00015 0.39715 D52 -0.52001 -0.00105 -0.00173 -0.00087 -0.00260 -0.52261 D53 1.36124 0.00184 0.00081 0.00011 0.00092 1.36217 D54 -2.28760 -0.00116 -0.00058 -0.00024 -0.00081 -2.28842 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005816 0.001800 NO RMS Displacement 0.001759 0.001200 NO Predicted change in Energy=-1.247111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127151 1.207561 0.662263 2 1 0 0.227154 2.117917 1.227088 3 6 0 -1.169157 0.739715 0.406144 4 1 0 -2.004428 1.402532 0.536749 5 1 0 -1.309955 -0.019864 -0.339575 6 6 0 1.230744 0.434388 0.477364 7 1 0 2.207594 0.796489 0.736700 8 1 0 1.208260 -0.403911 -0.190001 9 6 0 -0.321554 -1.411653 1.992432 10 1 0 -0.442310 -2.318788 1.426480 11 6 0 -1.442823 -0.583844 2.142025 12 1 0 -2.420233 -0.976737 1.931362 13 1 0 -1.420450 0.193133 2.882766 14 6 0 0.938956 -0.990520 2.281668 15 1 0 1.786876 -1.624199 2.102543 16 1 0 1.103797 -0.173524 2.955439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.401746 2.126753 0.000000 4 H 2.144154 2.443011 1.074272 0.000000 5 H 2.139048 3.063862 1.073723 1.809267 0.000000 6 C 1.360111 2.098464 2.420294 3.377450 2.707192 7 H 2.121971 2.430801 3.393367 4.260093 3.768017 8 H 2.119432 3.054558 2.704696 3.756696 2.551719 9 C 2.971694 3.653039 2.804126 3.587578 2.890029 10 H 3.652869 4.491357 3.305122 4.132802 3.026021 11 C 2.804219 3.305366 2.199996 2.614957 2.548345 12 H 3.587608 4.132982 2.614897 2.789043 2.702864 13 H 2.890461 3.026658 2.548638 2.703233 3.231262 14 C 2.848344 3.358747 3.309901 4.175518 3.587574 15 H 3.584405 4.147600 4.147769 5.097724 4.257721 16 H 2.849542 3.001067 3.535425 4.242060 4.087411 6 7 8 9 10 6 C 0.000000 7 H 1.073596 0.000000 8 H 1.071740 1.816151 0.000000 9 C 2.848320 3.584598 2.849365 0.000000 10 H 3.358558 4.147618 3.000690 1.076001 0.000000 11 C 3.309963 4.147988 3.535387 1.401746 2.126749 12 H 4.175526 5.097875 4.241965 2.144140 2.442987 13 H 3.587895 4.258208 4.087600 2.139067 3.063866 14 C 2.317546 2.681375 2.554561 1.360108 2.098461 15 H 2.681095 2.811096 2.660762 2.121974 2.430800 16 H 2.554708 2.661221 3.155596 2.119427 3.054558 11 12 13 14 15 11 C 0.000000 12 H 1.074277 0.000000 13 H 1.073728 1.809235 0.000000 14 C 2.420280 3.377432 2.707240 0.000000 15 H 3.393355 4.260079 3.768074 1.073594 0.000000 16 H 2.704678 3.756683 2.551772 1.071739 1.816174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452794 0.008875 -0.311754 2 1 0 1.812701 -0.001702 -1.325722 3 6 0 1.069699 -1.214341 0.255585 4 1 0 1.378202 -2.131602 -0.210806 5 1 0 0.932796 -1.274177 1.318862 6 6 0 1.131626 1.205154 0.250090 7 1 0 1.386179 2.128414 -0.235092 8 1 0 0.902127 1.277242 1.294485 9 6 0 -1.452747 0.009272 0.311782 10 1 0 -1.812425 -0.001182 1.325833 11 6 0 -1.070086 -1.214061 -0.255595 12 1 0 -1.378776 -2.131215 0.210894 13 1 0 -0.933534 -1.274025 -1.318915 14 6 0 -1.131292 1.205439 -0.250130 15 1 0 -1.385305 2.128790 0.235157 16 1 0 -0.901933 1.277435 -1.294561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5481641 3.5440826 2.2797376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3017141279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614023116 A.U. after 10 cycles Convg = 0.2934D-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 -0.000012583 0.000011635 -0.000015234 2 1 -0.000013788 -0.000021649 0.000033216 3 6 -0.003571793 -0.017517823 0.022947734 4 1 -0.000007845 0.000012450 -0.000025203 5 1 -0.000021677 0.000057952 0.000051648 6 6 0.000008499 -0.000228804 0.000264474 7 1 0.000018595 0.000044503 -0.000125178 8 1 -0.000046883 0.000033352 -0.000017031 9 6 -0.000011337 -0.000003731 0.000014175 10 1 -0.000004025 0.000023878 -0.000033380 11 6 0.003654844 0.017492320 -0.022929284 12 1 -0.000011153 -0.000009617 0.000022618 13 1 -0.000024288 -0.000040229 -0.000067133 14 6 0.000103146 0.000213851 -0.000272565 15 1 -0.000007011 -0.000052245 0.000139730 16 1 -0.000052703 -0.000015844 0.000011412 ------------------------------------------------------------------- Cartesian Forces: Max 0.022947734 RMS 0.005936541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012737448 RMS 0.001772021 Search for a local minimum. Step number 13 out of a maximum of 100 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 7 8 9 10 11 12 13 DE= -2.25D-06 DEPred=-1.25D-06 R= 1.80D+00 SS= 1.41D+00 RLast= 1.83D-02 DXNew= 2.4000D+00 5.4929D-02 Trust test= 1.80D+00 RLast= 1.83D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00422 0.01510 0.02048 0.02899 0.03332 Eigenvalues --- 0.03427 0.03976 0.04704 0.04734 0.05184 Eigenvalues --- 0.05769 0.05871 0.06322 0.06792 0.07127 Eigenvalues --- 0.07327 0.08043 0.09967 0.10042 0.11193 Eigenvalues --- 0.11931 0.12041 0.13061 0.14271 0.15386 Eigenvalues --- 0.16159 0.29185 0.30385 0.30670 0.35713 Eigenvalues --- 0.36536 0.36557 0.36942 0.36944 0.36944 Eigenvalues --- 0.37012 0.38910 0.39837 0.44884 0.60192 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.19444135D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04306 -1.21730 0.06677 0.18324 -0.07576 Iteration 1 RMS(Cart)= 0.00156247 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03335 0.00000 0.00006 -0.00006 0.00000 2.03334 R2 2.64892 0.00171 -0.00011 0.00007 -0.00004 2.64888 R3 2.57024 -0.00030 0.00007 0.00012 0.00018 2.57042 R4 5.46218 -0.00271 0.00385 -0.00006 0.00379 5.46597 R5 2.03008 0.00001 0.00005 0.00004 0.00008 2.03017 R6 2.02904 0.00163 0.00019 -0.00024 -0.00006 2.02898 R7 4.15739 -0.01274 0.00000 0.00000 0.00000 4.15739 R8 4.81623 -0.00513 0.00013 -0.00051 -0.00038 4.81585 R9 5.46136 -0.00270 0.00398 0.00016 0.00414 5.46550 R10 4.81567 -0.00513 0.00038 -0.00044 -0.00005 4.81562 R11 2.02880 0.00000 -0.00002 0.00003 0.00001 2.02881 R12 2.02530 -0.00014 0.00009 -0.00012 -0.00002 2.02527 R13 4.37953 -0.00093 -0.00001 0.00000 -0.00001 4.37952 R14 4.82770 0.00002 0.00090 0.00032 0.00122 4.82892 R15 4.82742 0.00002 0.00099 0.00035 0.00134 4.82876 R16 2.03335 0.00000 0.00006 -0.00006 0.00000 2.03335 R17 2.64892 0.00171 -0.00012 0.00007 -0.00005 2.64887 R18 2.57023 -0.00030 0.00007 0.00012 0.00018 2.57041 R19 2.03009 0.00001 0.00003 0.00004 0.00007 2.03016 R20 2.02905 0.00163 0.00018 -0.00025 -0.00007 2.02898 R21 2.02880 0.00000 -0.00002 0.00003 0.00001 2.02881 R22 2.02529 -0.00014 0.00010 -0.00012 -0.00002 2.02527 A1 2.05357 0.00055 0.00003 -0.00002 0.00001 2.05358 A2 2.06792 -0.00049 -0.00020 0.00006 -0.00014 2.06779 A3 1.51420 -0.00064 0.00082 0.00042 0.00125 1.51544 A4 2.13625 -0.00014 0.00005 0.00005 0.00010 2.13635 A5 1.91704 0.00174 0.00000 0.00007 0.00006 1.91710 A6 2.08392 -0.00007 -0.00045 0.00024 -0.00020 2.08371 A7 2.07633 -0.00094 0.00035 -0.00021 0.00015 2.07648 A8 1.74332 0.00085 0.00068 0.00002 0.00070 1.74401 A9 2.00309 -0.00050 -0.00063 0.00008 -0.00056 2.00253 A10 1.75031 -0.00109 0.00056 -0.00007 0.00049 1.75080 A11 1.50827 -0.00142 -0.00044 -0.00011 -0.00054 1.50773 A12 2.10627 0.00391 0.00002 -0.00018 -0.00017 2.10610 A13 1.30303 -0.00294 -0.00128 0.00005 -0.00122 1.30180 A14 2.11030 -0.00009 -0.00030 0.00030 -0.00001 2.11030 A15 2.10862 0.00039 -0.00018 -0.00022 -0.00040 2.10822 A16 1.71279 -0.00124 -0.00025 -0.00020 -0.00045 1.71234 A17 1.53387 -0.00114 -0.00093 -0.00046 -0.00139 1.53248 A18 2.01897 -0.00021 0.00020 -0.00020 0.00000 2.01897 A19 1.70507 0.00052 0.00067 0.00035 0.00102 1.70609 A20 1.46174 0.00042 0.00126 0.00076 0.00202 1.46376 A21 2.00077 0.00045 0.00058 0.00022 0.00080 2.00157 A22 1.51397 -0.00064 0.00091 0.00045 0.00136 1.51532 A23 1.91712 0.00175 -0.00001 0.00007 0.00005 1.91717 A24 2.05357 0.00055 0.00005 -0.00002 0.00002 2.05359 A25 2.06792 -0.00049 -0.00020 0.00005 -0.00014 2.06778 A26 2.13623 -0.00014 0.00007 0.00005 0.00012 2.13635 A27 1.74323 0.00085 0.00060 0.00009 0.00069 1.74391 A28 1.75024 -0.00109 0.00057 -0.00008 0.00049 1.75073 A29 1.50817 -0.00142 -0.00044 -0.00010 -0.00054 1.50763 A30 2.10665 0.00391 -0.00015 -0.00022 -0.00038 2.10626 A31 2.08389 -0.00007 -0.00041 0.00024 -0.00017 2.08371 A32 2.07635 -0.00094 0.00034 -0.00021 0.00013 2.07648 A33 2.00302 -0.00050 -0.00053 0.00007 -0.00047 2.00255 A34 1.30274 -0.00294 -0.00113 0.00008 -0.00105 1.30169 A35 1.71277 -0.00124 -0.00023 -0.00022 -0.00045 1.71231 A36 1.70476 0.00053 0.00083 0.00041 0.00124 1.70600 A37 1.53383 -0.00114 -0.00091 -0.00048 -0.00139 1.53245 A38 1.46142 0.00043 0.00143 0.00081 0.00224 1.46366 A39 2.00095 0.00045 0.00052 0.00020 0.00072 2.00167 A40 2.11031 -0.00009 -0.00030 0.00029 -0.00001 2.11030 A41 2.10862 0.00039 -0.00019 -0.00022 -0.00041 2.10821 A42 2.01902 -0.00021 0.00017 -0.00020 -0.00003 2.01898 D1 0.28063 0.00072 0.00027 -0.00052 -0.00024 0.28039 D2 2.88968 -0.00253 -0.00140 -0.00027 -0.00167 2.88801 D3 -1.60138 0.00151 -0.00068 -0.00053 -0.00121 -1.60259 D4 -3.10526 0.00029 -0.00029 -0.00009 -0.00038 -3.10564 D5 -0.49621 -0.00296 -0.00196 0.00016 -0.00180 -0.49801 D6 1.29592 0.00108 -0.00125 -0.00010 -0.00135 1.29457 D7 -0.18159 0.00012 -0.00151 -0.00038 -0.00190 -0.18349 D8 -2.99068 -0.00017 -0.00053 0.00009 -0.00044 -2.99113 D9 1.63488 -0.00008 -0.00096 0.00000 -0.00096 1.63391 D10 1.23958 -0.00007 -0.00057 0.00018 -0.00038 1.23920 D11 -3.07697 0.00041 -0.00097 -0.00081 -0.00178 -3.07876 D12 0.39712 0.00012 0.00001 -0.00033 -0.00033 0.39679 D13 -1.26051 0.00021 -0.00042 -0.00043 -0.00085 -1.26135 D14 -1.65580 0.00023 -0.00003 -0.00024 -0.00027 -1.65607 D15 -1.88006 0.00008 -0.00243 -0.00097 -0.00339 -1.88345 D16 1.59403 -0.00021 -0.00144 -0.00049 -0.00194 1.59209 D17 -0.06359 -0.00012 -0.00187 -0.00059 -0.00246 -0.06605 D18 -0.45889 -0.00011 -0.00148 -0.00040 -0.00188 -0.46077 D19 3.08720 -0.00077 0.00179 0.00011 0.00190 3.08910 D20 -1.11613 -0.00130 0.00190 0.00034 0.00224 -1.11389 D21 1.36205 0.00181 0.00062 -0.00020 0.00042 1.36247 D22 -2.28837 -0.00115 -0.00094 0.00009 -0.00085 -2.28922 D23 -0.52261 -0.00105 -0.00194 -0.00010 -0.00204 -0.52466 D24 -0.96507 -0.00022 0.00218 0.00061 0.00279 -0.96227 D25 -3.10390 -0.00007 0.00224 0.00035 0.00260 -3.10131 D26 -3.10399 -0.00007 0.00225 0.00037 0.00262 -3.10136 D27 1.04036 0.00007 0.00232 0.00011 0.00243 1.04279 D28 3.08738 -0.00077 0.00176 0.00007 0.00183 3.08921 D29 -1.11602 -0.00131 0.00190 0.00031 0.00221 -1.11382 D30 0.95370 0.00039 0.00178 0.00058 0.00236 0.95606 D31 3.09838 0.00012 0.00163 0.00093 0.00256 3.10094 D32 3.09845 0.00012 0.00158 0.00093 0.00251 3.10096 D33 -1.04005 -0.00014 0.00142 0.00128 0.00270 -1.03735 D34 -1.60116 0.00150 -0.00082 -0.00052 -0.00134 -1.60250 D35 0.28069 0.00072 0.00010 -0.00047 -0.00037 0.28032 D36 2.88956 -0.00253 -0.00131 -0.00026 -0.00157 2.88800 D37 1.29602 0.00108 -0.00122 -0.00013 -0.00135 1.29467 D38 -3.10531 0.00029 -0.00030 -0.00008 -0.00038 -3.10569 D39 -0.49644 -0.00295 -0.00171 0.00014 -0.00158 -0.49801 D40 -0.06362 -0.00012 -0.00189 -0.00057 -0.00246 -0.06608 D41 -0.45893 -0.00010 -0.00149 -0.00038 -0.00187 -0.46080 D42 -1.87971 0.00008 -0.00265 -0.00100 -0.00365 -1.88336 D43 1.59418 -0.00021 -0.00151 -0.00051 -0.00202 1.59215 D44 1.63462 -0.00008 -0.00087 0.00004 -0.00084 1.63379 D45 1.23931 -0.00006 -0.00048 0.00023 -0.00025 1.23906 D46 -0.18147 0.00012 -0.00164 -0.00039 -0.00203 -0.18349 D47 -2.99077 -0.00017 -0.00050 0.00010 -0.00040 -2.99117 D48 -1.26064 0.00021 -0.00050 -0.00035 -0.00085 -1.26149 D49 -1.65596 0.00023 -0.00010 -0.00016 -0.00026 -1.65622 D50 -3.07674 0.00041 -0.00126 -0.00078 -0.00204 -3.07878 D51 0.39715 0.00012 -0.00012 -0.00029 -0.00041 0.39673 D52 -0.52261 -0.00105 -0.00190 -0.00013 -0.00203 -0.52464 D53 1.36217 0.00181 0.00046 -0.00016 0.00030 1.36247 D54 -2.28842 -0.00115 -0.00086 0.00009 -0.00077 -2.28918 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006148 0.001800 NO RMS Displacement 0.001563 0.001200 NO Predicted change in Energy=-6.301900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127736 1.207519 0.662181 2 1 0 0.229005 2.117733 1.227011 3 6 0 -1.169169 0.740863 0.407033 4 1 0 -2.003661 1.404536 0.538632 5 1 0 -1.311560 -0.017391 -0.339687 6 6 0 1.230641 0.433375 0.476527 7 1 0 2.208146 0.795298 0.733655 8 1 0 1.206498 -0.405015 -0.190645 9 6 0 -0.320964 -1.411781 1.992550 10 1 0 -0.440481 -2.319207 1.426804 11 6 0 -1.443077 -0.584977 2.141133 12 1 0 -2.419909 -0.978916 1.929557 13 1 0 -1.422600 0.191328 2.882579 14 6 0 0.939111 -0.989507 2.282468 15 1 0 1.787493 -1.623266 2.105796 16 1 0 1.102414 -0.171895 2.955850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.401724 2.126740 0.000000 4 H 2.144047 2.442809 1.074317 0.000000 5 H 2.139093 3.063761 1.073692 1.808957 0.000000 6 C 1.360208 2.098467 2.420427 3.377532 2.707800 7 H 2.122060 2.430892 3.393508 4.260109 3.768402 8 H 2.119270 3.054422 2.704450 3.756520 2.552074 9 C 2.971860 3.653216 2.804852 3.588452 2.892220 10 H 3.653125 4.491611 3.306804 4.135051 3.029460 11 C 2.804959 3.306980 2.199996 2.615421 2.548316 12 H 3.588487 4.135161 2.615354 2.790838 2.702302 13 H 2.892465 3.029809 2.548439 2.702516 3.230927 14 C 2.847908 3.357555 3.310027 4.175202 3.589739 15 H 3.584991 4.146832 4.149307 5.098670 4.261848 16 H 2.848455 2.999020 3.534074 4.239785 4.087995 6 7 8 9 10 6 C 0.000000 7 H 1.073600 0.000000 8 H 1.071727 1.816144 0.000000 9 C 2.847877 3.585026 2.848343 0.000000 10 H 3.357437 4.146784 2.998802 1.076000 0.000000 11 C 3.310094 4.149408 3.534094 1.401720 2.126739 12 H 4.175211 5.098717 4.239746 2.144041 2.442801 13 H 3.589897 4.262039 4.088091 2.139091 3.063760 14 C 2.317543 2.682313 2.555272 1.360205 2.098461 15 H 2.682232 2.812324 2.663706 2.122061 2.430891 16 H 2.555354 2.663880 3.156835 2.119262 3.054416 11 12 13 14 15 11 C 0.000000 12 H 1.074315 0.000000 13 H 1.073690 1.808963 0.000000 14 C 2.420421 3.377525 2.707800 0.000000 15 H 3.393505 4.260103 3.768400 1.073599 0.000000 16 H 2.704427 3.756504 2.552057 1.071728 1.816151 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452882 0.009435 -0.311755 2 1 0 1.812822 0.000152 -1.325724 3 6 0 1.070101 -1.214527 0.254131 4 1 0 1.378786 -2.131083 -0.213626 5 1 0 0.934656 -1.276185 1.317459 6 6 0 1.131294 1.205125 0.251338 7 1 0 1.387113 2.128978 -0.232057 8 1 0 0.901402 1.275579 1.295744 9 6 0 -1.452828 0.009688 0.311782 10 1 0 -1.812645 0.000488 1.325796 11 6 0 -1.070375 -1.214352 -0.254147 12 1 0 -1.379146 -2.130840 0.213682 13 1 0 -0.935083 -1.276049 -1.317491 14 6 0 -1.131073 1.205307 -0.251357 15 1 0 -1.386652 2.129217 0.232052 16 1 0 -0.901257 1.275691 -1.295786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478767 3.5436271 2.2793862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2913473461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.614024375 A.U. after 9 cycles Convg = 0.4667D-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 0.000041580 -0.000020320 0.000042828 2 1 -0.000016411 -0.000012082 0.000025798 3 6 -0.003621387 -0.017506222 0.022829953 4 1 0.000010636 -0.000006658 0.000018903 5 1 0.000013504 -0.000002828 0.000061201 6 6 -0.000073539 -0.000160968 0.000214403 7 1 0.000008496 0.000009068 -0.000055073 8 1 -0.000021761 0.000000943 -0.000006146 9 6 0.000050313 0.000000139 -0.000030911 10 1 -0.000010733 0.000015981 -0.000026963 11 6 0.003609289 0.017509871 -0.022838010 12 1 0.000012320 0.000001791 -0.000014811 13 1 0.000019497 0.000002262 -0.000062346 14 6 -0.000002183 0.000174047 -0.000219382 15 1 0.000000529 -0.000011400 0.000057250 16 1 -0.000020151 0.000006376 0.000003305 ------------------------------------------------------------------- Cartesian Forces: Max 0.022838010 RMS 0.005919896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012733163 RMS 0.001771418 Search for a local minimum. Step number 14 out of a maximum of 100 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 7 8 9 10 11 12 13 14 DE= -1.26D-06 DEPred=-6.30D-07 R= 2.00D+00 SS= 1.41D+00 RLast= 1.52D-02 DXNew= 2.4000D+00 4.5526D-02 Trust test= 2.00D+00 RLast= 1.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00373 0.01314 0.01927 0.02386 0.02899 Eigenvalues --- 0.03396 0.03995 0.04713 0.04739 0.05187 Eigenvalues --- 0.05664 0.05834 0.06323 0.06786 0.07329 Eigenvalues --- 0.07415 0.08043 0.09964 0.10039 0.11189 Eigenvalues --- 0.11619 0.12117 0.13061 0.14262 0.15383 Eigenvalues --- 0.16164 0.29188 0.30383 0.30692 0.36068 Eigenvalues --- 0.36536 0.36577 0.36942 0.36944 0.36964 Eigenvalues --- 0.37024 0.39310 0.39843 0.44882 0.61025 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.17784735D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50125 -0.43111 -0.28892 0.28962 -0.07084 Iteration 1 RMS(Cart)= 0.00066895 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R2 2.64888 0.00172 -0.00005 -0.00002 -0.00007 2.64880 R3 2.57042 -0.00036 -0.00005 0.00001 -0.00004 2.57038 R4 5.46597 -0.00273 0.00038 -0.00031 0.00007 5.46604 R5 2.03017 -0.00001 0.00002 -0.00003 -0.00002 2.03015 R6 2.02898 0.00165 -0.00019 0.00009 -0.00010 2.02888 R7 4.15739 -0.01273 0.00000 0.00000 0.00000 4.15739 R8 4.81585 -0.00512 -0.00082 0.00000 -0.00082 4.81504 R9 5.46550 -0.00272 0.00051 -0.00020 0.00031 5.46581 R10 4.81562 -0.00512 -0.00072 0.00002 -0.00070 4.81492 R11 2.02881 0.00000 0.00002 -0.00002 0.00000 2.02881 R12 2.02527 -0.00012 -0.00007 0.00008 0.00001 2.02528 R13 4.37952 -0.00094 0.00000 0.00000 0.00000 4.37952 R14 4.82892 0.00000 0.00021 0.00029 0.00050 4.82942 R15 4.82876 0.00000 0.00024 0.00032 0.00056 4.82932 R16 2.03335 0.00000 0.00000 0.00001 0.00001 2.03335 R17 2.64887 0.00173 -0.00004 -0.00003 -0.00007 2.64880 R18 2.57041 -0.00036 -0.00005 0.00002 -0.00003 2.57038 R19 2.03016 -0.00001 0.00001 -0.00003 -0.00002 2.03015 R20 2.02898 0.00166 -0.00019 0.00009 -0.00010 2.02888 R21 2.02881 0.00000 0.00002 -0.00002 0.00000 2.02881 R22 2.02527 -0.00012 -0.00007 0.00008 0.00001 2.02528 A1 2.05358 0.00056 -0.00004 0.00008 0.00004 2.05362 A2 2.06779 -0.00048 0.00005 0.00011 0.00016 2.06795 A3 1.51544 -0.00065 0.00014 0.00004 0.00019 1.51563 A4 2.13635 -0.00016 -0.00006 -0.00014 -0.00021 2.13614 A5 1.91710 0.00174 0.00005 0.00004 0.00009 1.91719 A6 2.08371 -0.00008 -0.00009 0.00007 -0.00002 2.08370 A7 2.07648 -0.00094 0.00009 -0.00006 0.00003 2.07651 A8 1.74401 0.00084 0.00020 -0.00008 0.00012 1.74413 A9 2.00253 -0.00048 -0.00007 0.00012 0.00006 2.00259 A10 1.75080 -0.00111 0.00027 -0.00018 0.00009 1.75089 A11 1.50773 -0.00143 -0.00006 -0.00014 -0.00019 1.50754 A12 2.10610 0.00392 -0.00036 0.00003 -0.00033 2.10577 A13 1.30180 -0.00293 -0.00003 0.00004 0.00001 1.30182 A14 2.11030 -0.00009 0.00005 0.00009 0.00014 2.11043 A15 2.10822 0.00042 -0.00012 -0.00012 -0.00025 2.10797 A16 1.71234 -0.00123 -0.00017 -0.00013 -0.00029 1.71205 A17 1.53248 -0.00113 -0.00054 -0.00029 -0.00083 1.53165 A18 2.01897 -0.00022 -0.00011 0.00002 -0.00009 2.01888 A19 1.70609 0.00050 0.00060 0.00003 0.00063 1.70671 A20 1.46376 0.00039 0.00100 0.00022 0.00122 1.46498 A21 2.00157 0.00044 0.00018 0.00018 0.00036 2.00193 A22 1.51532 -0.00065 0.00016 0.00006 0.00022 1.51555 A23 1.91717 0.00174 0.00005 0.00003 0.00008 1.91725 A24 2.05359 0.00056 -0.00006 0.00009 0.00002 2.05361 A25 2.06778 -0.00048 0.00006 0.00010 0.00017 2.06795 A26 2.13635 -0.00016 -0.00005 -0.00015 -0.00020 2.13615 A27 1.74391 0.00084 0.00020 -0.00003 0.00017 1.74408 A28 1.75073 -0.00110 0.00027 -0.00017 0.00010 1.75083 A29 1.50763 -0.00143 -0.00005 -0.00012 -0.00017 1.50746 A30 2.10626 0.00391 -0.00043 0.00001 -0.00042 2.10585 A31 2.08371 -0.00008 -0.00009 0.00007 -0.00002 2.08370 A32 2.07648 -0.00094 0.00009 -0.00006 0.00003 2.07651 A33 2.00255 -0.00048 -0.00004 0.00010 0.00007 2.00262 A34 1.30169 -0.00293 0.00002 0.00005 0.00007 1.30176 A35 1.71231 -0.00123 -0.00018 -0.00013 -0.00030 1.71201 A36 1.70600 0.00050 0.00069 0.00003 0.00072 1.70672 A37 1.53245 -0.00113 -0.00054 -0.00030 -0.00083 1.53162 A38 1.46366 0.00039 0.00109 0.00022 0.00131 1.46497 A39 2.00167 0.00044 0.00016 0.00017 0.00032 2.00199 A40 2.11030 -0.00009 0.00005 0.00008 0.00013 2.11044 A41 2.10821 0.00042 -0.00013 -0.00011 -0.00025 2.10797 A42 2.01898 -0.00022 -0.00012 0.00002 -0.00011 2.01888 D1 0.28039 0.00070 0.00032 -0.00031 0.00001 0.28040 D2 2.88801 -0.00251 0.00018 0.00000 0.00018 2.88819 D3 -1.60259 0.00151 -0.00010 -0.00007 -0.00017 -1.60277 D4 -3.10564 0.00027 0.00006 -0.00006 0.00000 -3.10564 D5 -0.49801 -0.00294 -0.00008 0.00025 0.00017 -0.49784 D6 1.29457 0.00109 -0.00036 0.00018 -0.00018 1.29439 D7 -0.18349 0.00015 -0.00127 -0.00005 -0.00131 -0.18480 D8 -2.99113 -0.00017 -0.00060 0.00001 -0.00058 -2.99171 D9 1.63391 -0.00008 -0.00064 -0.00007 -0.00071 1.63320 D10 1.23920 -0.00007 -0.00043 0.00002 -0.00041 1.23879 D11 -3.07876 0.00044 -0.00100 -0.00029 -0.00129 -3.08004 D12 0.39679 0.00012 -0.00032 -0.00023 -0.00056 0.39624 D13 -1.26135 0.00021 -0.00037 -0.00032 -0.00069 -1.26204 D14 -1.65607 0.00022 -0.00016 -0.00023 -0.00038 -1.65645 D15 -1.88345 0.00012 -0.00150 -0.00017 -0.00166 -1.88512 D16 1.59209 -0.00020 -0.00082 -0.00011 -0.00093 1.59116 D17 -0.06605 -0.00011 -0.00087 -0.00019 -0.00106 -0.06711 D18 -0.46077 -0.00011 -0.00066 -0.00010 -0.00076 -0.46152 D19 3.08910 -0.00078 0.00078 -0.00005 0.00072 3.08982 D20 -1.11389 -0.00130 0.00089 0.00009 0.00098 -1.11291 D21 1.36247 0.00180 -0.00009 -0.00009 -0.00018 1.36228 D22 -2.28922 -0.00114 -0.00024 0.00019 -0.00004 -2.28926 D23 -0.52466 -0.00104 -0.00056 0.00012 -0.00044 -0.52510 D24 -0.96227 -0.00024 0.00083 -0.00005 0.00078 -0.96149 D25 -3.10131 -0.00008 0.00077 -0.00006 0.00071 -3.10060 D26 -3.10136 -0.00008 0.00077 -0.00005 0.00072 -3.10064 D27 1.04279 0.00008 0.00071 -0.00006 0.00065 1.04344 D28 3.08921 -0.00078 0.00073 -0.00006 0.00067 3.08988 D29 -1.11382 -0.00130 0.00087 0.00008 0.00095 -1.11287 D30 0.95606 0.00041 0.00091 0.00036 0.00128 0.95734 D31 3.10094 0.00013 0.00110 0.00042 0.00152 3.10246 D32 3.10096 0.00013 0.00108 0.00043 0.00151 3.10247 D33 -1.03735 -0.00015 0.00127 0.00049 0.00175 -1.03560 D34 -1.60250 0.00151 -0.00013 -0.00006 -0.00020 -1.60270 D35 0.28032 0.00070 0.00029 -0.00026 0.00003 0.28035 D36 2.88800 -0.00251 0.00021 0.00000 0.00021 2.88821 D37 1.29467 0.00109 -0.00037 0.00016 -0.00021 1.29446 D38 -3.10569 0.00028 0.00005 -0.00004 0.00001 -3.10567 D39 -0.49801 -0.00294 -0.00002 0.00022 0.00020 -0.49781 D40 -0.06608 -0.00011 -0.00086 -0.00018 -0.00105 -0.06712 D41 -0.46080 -0.00011 -0.00065 -0.00009 -0.00074 -0.46154 D42 -1.88336 0.00011 -0.00160 -0.00016 -0.00176 -1.88511 D43 1.59215 -0.00020 -0.00084 -0.00012 -0.00096 1.59119 D44 1.63379 -0.00008 -0.00061 -0.00005 -0.00066 1.63313 D45 1.23906 -0.00007 -0.00040 0.00004 -0.00035 1.23871 D46 -0.18349 0.00015 -0.00134 -0.00003 -0.00137 -0.18486 D47 -2.99117 -0.00017 -0.00059 0.00002 -0.00057 -2.99174 D48 -1.26149 0.00021 -0.00036 -0.00027 -0.00063 -1.26212 D49 -1.65622 0.00022 -0.00014 -0.00018 -0.00032 -1.65654 D50 -3.07878 0.00044 -0.00109 -0.00025 -0.00133 -3.08011 D51 0.39673 0.00012 -0.00033 -0.00020 -0.00054 0.39620 D52 -0.52464 -0.00104 -0.00056 0.00011 -0.00045 -0.52509 D53 1.36247 0.00180 -0.00012 -0.00006 -0.00018 1.36228 D54 -2.28918 -0.00114 -0.00021 0.00018 -0.00003 -2.28922 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003229 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-1.506081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127964 1.207529 0.662387 2 1 0 0.229608 2.117532 1.227493 3 6 0 -1.169071 0.741284 0.407355 4 1 0 -2.003358 1.405126 0.539336 5 1 0 -1.311807 -0.016773 -0.339423 6 6 0 1.230463 0.432974 0.476182 7 1 0 2.208377 0.794694 0.732029 8 1 0 1.205371 -0.405436 -0.190935 9 6 0 -0.320710 -1.411869 1.992383 10 1 0 -0.439800 -2.319228 1.426432 11 6 0 -1.443055 -0.585408 2.140792 12 1 0 -2.419710 -0.979584 1.928881 13 1 0 -1.422951 0.190858 2.882212 14 6 0 0.939056 -0.989075 2.282799 15 1 0 1.787764 -1.622779 2.107505 16 1 0 1.101479 -0.171149 2.956020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 C 1.401687 2.126732 0.000000 4 H 2.143997 2.442789 1.074309 0.000000 5 H 2.139037 3.063731 1.073639 1.808938 0.000000 6 C 1.360188 2.098550 2.420239 3.377376 2.707513 7 H 2.122121 2.431236 3.393438 4.260102 3.768048 8 H 2.119108 3.054410 2.703867 3.755978 2.551332 9 C 2.971775 3.653023 2.805014 3.588609 2.892385 10 H 3.652962 4.491383 3.307127 4.135513 3.029842 11 C 2.805068 3.307235 2.199996 2.615497 2.547948 12 H 3.588609 4.135572 2.615440 2.791241 2.701788 13 H 2.892504 3.030036 2.548008 2.701923 3.230232 14 C 2.847574 3.356783 3.309930 4.174885 3.589959 15 H 3.585240 4.146347 4.149962 5.099017 4.263104 16 H 2.847672 2.997670 3.533218 4.238516 4.087509 6 7 8 9 10 6 C 0.000000 7 H 1.073599 0.000000 8 H 1.071731 1.816094 0.000000 9 C 2.847534 3.585205 2.847580 0.000000 10 H 3.356690 4.146269 2.997509 1.076003 0.000000 11 C 3.309944 4.149970 3.533200 1.401685 2.126726 12 H 4.174856 5.098991 4.238453 2.143993 2.442775 13 H 3.590015 4.263149 4.087527 2.139033 3.063725 14 C 2.317543 2.682889 2.555566 1.360186 2.098550 15 H 2.682894 2.813010 2.665321 2.122121 2.431243 16 H 2.555620 2.665372 3.157374 2.119104 3.054410 11 12 13 14 15 11 C 0.000000 12 H 1.074307 0.000000 13 H 1.073637 1.808951 0.000000 14 C 2.420242 3.377375 2.707511 0.000000 15 H 3.393441 4.260100 3.768042 1.073598 0.000000 16 H 2.703861 3.755976 2.551322 1.071732 1.816093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452798 0.009757 -0.311909 2 1 0 1.812476 0.000925 -1.325978 3 6 0 1.070339 -1.214426 0.253625 4 1 0 1.379033 -2.130757 -0.214546 5 1 0 0.935018 -1.276474 1.316893 6 6 0 1.131065 1.205051 0.251892 7 1 0 1.387514 2.129307 -0.230393 8 1 0 0.900964 1.274548 1.296320 9 6 0 -1.452762 0.009775 0.311925 10 1 0 -1.812357 0.000942 1.326024 11 6 0 -1.070378 -1.214415 -0.253640 12 1 0 -1.379024 -2.130737 0.214577 13 1 0 -0.935128 -1.276459 -1.316916 14 6 0 -1.131058 1.205065 -0.251897 15 1 0 -1.387501 2.129324 0.230384 16 1 0 -0.901014 1.274551 -1.296340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5483176 3.5436649 2.2795768 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2970995760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614024669 A.U. after 9 cycles Convg = 0.4640D-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 -0.000000747 -0.000011081 0.000039927 2 1 -0.000004678 -0.000004782 0.000002106 3 6 -0.003629783 -0.017497326 0.022835903 4 1 -0.000000454 -0.000011645 0.000024228 5 1 0.000012109 -0.000011850 0.000019634 6 6 -0.000025483 -0.000171706 0.000189399 7 1 0.000002250 -0.000006157 -0.000002733 8 1 -0.000009193 -0.000000668 -0.000006907 9 6 0.000004340 0.000006571 -0.000035591 10 1 -0.000002248 0.000005229 -0.000001392 11 6 0.003599485 0.017504141 -0.022844238 12 1 0.000003739 0.000010131 -0.000020551 13 1 0.000015343 0.000009651 -0.000018750 14 6 0.000040593 0.000169556 -0.000186608 15 1 0.000003860 0.000005967 0.000000686 16 1 -0.000009133 0.000003969 0.000004888 ------------------------------------------------------------------- Cartesian Forces: Max 0.022844238 RMS 0.005919878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012731055 RMS 0.001771141 Search for a local minimum. Step number 15 out of a maximum of 100 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 7 8 9 10 11 12 13 14 15 DE= -2.94D-07 DEPred=-1.51D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 6.72D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00372 0.01327 0.01423 0.02215 0.02898 Eigenvalues --- 0.03393 0.03923 0.04671 0.04734 0.05188 Eigenvalues --- 0.05817 0.06020 0.06324 0.06828 0.07137 Eigenvalues --- 0.07333 0.08067 0.09964 0.10038 0.11194 Eigenvalues --- 0.11503 0.12168 0.13062 0.14190 0.15382 Eigenvalues --- 0.16167 0.29192 0.30382 0.30675 0.35364 Eigenvalues --- 0.36536 0.36588 0.36942 0.36944 0.36963 Eigenvalues --- 0.37018 0.39320 0.39843 0.44882 0.59116 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.17185350D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56315 -0.65419 -0.08741 0.26049 -0.08204 Iteration 1 RMS(Cart)= 0.00020407 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R2 2.64880 0.00174 0.00001 -0.00003 -0.00002 2.64879 R3 2.57038 -0.00031 -0.00005 0.00006 0.00000 2.57039 R4 5.46604 -0.00271 -0.00041 -0.00007 -0.00048 5.46556 R5 2.03015 0.00000 -0.00002 0.00000 -0.00002 2.03013 R6 2.02888 0.00167 -0.00007 0.00004 -0.00003 2.02885 R7 4.15739 -0.01273 0.00000 0.00000 0.00000 4.15739 R8 4.81504 -0.00511 -0.00032 0.00005 -0.00027 4.81477 R9 5.46581 -0.00271 -0.00031 -0.00007 -0.00037 5.46544 R10 4.81492 -0.00511 -0.00030 0.00006 -0.00024 4.81468 R11 2.02881 0.00000 0.00000 0.00000 0.00000 2.02880 R12 2.02528 -0.00012 -0.00001 0.00001 0.00000 2.02528 R13 4.37952 -0.00095 0.00000 0.00000 0.00000 4.37952 R14 4.82942 -0.00001 -0.00003 0.00026 0.00023 4.82965 R15 4.82932 -0.00001 -0.00001 0.00027 0.00026 4.82958 R16 2.03335 0.00000 -0.00001 -0.00001 -0.00001 2.03334 R17 2.64880 0.00174 0.00001 -0.00003 -0.00001 2.64879 R18 2.57038 -0.00031 -0.00005 0.00006 0.00001 2.57039 R19 2.03015 0.00000 -0.00002 0.00000 -0.00002 2.03013 R20 2.02888 0.00167 -0.00007 0.00004 -0.00003 2.02885 R21 2.02881 0.00000 0.00000 0.00000 0.00000 2.02880 R22 2.02528 -0.00012 -0.00001 0.00001 0.00000 2.02528 A1 2.05362 0.00056 0.00002 0.00003 0.00004 2.05366 A2 2.06795 -0.00049 0.00011 -0.00001 0.00010 2.06805 A3 1.51563 -0.00065 0.00003 -0.00008 -0.00004 1.51558 A4 2.13614 -0.00015 -0.00010 -0.00002 -0.00011 2.13603 A5 1.91719 0.00174 0.00005 0.00003 0.00008 1.91727 A6 2.08370 -0.00007 0.00006 0.00005 0.00010 2.08380 A7 2.07651 -0.00095 -0.00004 -0.00002 -0.00006 2.07645 A8 1.74413 0.00084 -0.00005 -0.00003 -0.00008 1.74406 A9 2.00259 -0.00048 0.00015 0.00001 0.00016 2.00275 A10 1.75089 -0.00111 -0.00012 -0.00008 -0.00020 1.75069 A11 1.50754 -0.00144 -0.00012 -0.00006 -0.00017 1.50736 A12 2.10577 0.00392 -0.00012 0.00004 -0.00009 2.10568 A13 1.30182 -0.00293 0.00015 -0.00002 0.00013 1.30195 A14 2.11043 -0.00008 0.00012 0.00000 0.00013 2.11056 A15 2.10797 0.00042 -0.00005 -0.00007 -0.00012 2.10785 A16 1.71205 -0.00123 -0.00011 -0.00005 -0.00016 1.71188 A17 1.53165 -0.00112 -0.00026 -0.00008 -0.00034 1.53131 A18 2.01888 -0.00023 -0.00007 0.00005 -0.00001 2.01886 A19 1.70671 0.00048 0.00008 -0.00004 0.00004 1.70676 A20 1.46498 0.00037 0.00027 0.00001 0.00027 1.46525 A21 2.00193 0.00044 0.00002 0.00013 0.00015 2.00208 A22 1.51555 -0.00064 0.00004 -0.00006 -0.00002 1.51552 A23 1.91725 0.00174 0.00004 0.00002 0.00006 1.91731 A24 2.05361 0.00056 0.00001 0.00003 0.00004 2.05365 A25 2.06795 -0.00049 0.00011 -0.00002 0.00010 2.06805 A26 2.13615 -0.00015 -0.00010 -0.00002 -0.00012 2.13603 A27 1.74408 0.00084 0.00000 -0.00003 -0.00004 1.74405 A28 1.75083 -0.00111 -0.00011 -0.00007 -0.00018 1.75065 A29 1.50746 -0.00143 -0.00010 -0.00004 -0.00014 1.50731 A30 2.10585 0.00392 -0.00014 0.00003 -0.00011 2.10574 A31 2.08370 -0.00007 0.00005 0.00005 0.00010 2.08380 A32 2.07651 -0.00095 -0.00004 -0.00002 -0.00006 2.07645 A33 2.00262 -0.00048 0.00013 0.00001 0.00014 2.00276 A34 1.30176 -0.00293 0.00015 -0.00001 0.00014 1.30191 A35 1.71201 -0.00123 -0.00011 -0.00005 -0.00016 1.71185 A36 1.70672 0.00048 0.00009 -0.00004 0.00004 1.70676 A37 1.53162 -0.00112 -0.00026 -0.00008 -0.00034 1.53128 A38 1.46497 0.00037 0.00027 0.00000 0.00027 1.46525 A39 2.00199 0.00044 0.00001 0.00013 0.00014 2.00213 A40 2.11044 -0.00008 0.00012 0.00000 0.00012 2.11056 A41 2.10797 0.00042 -0.00004 -0.00007 -0.00011 2.10785 A42 2.01888 -0.00023 -0.00007 0.00005 -0.00001 2.01886 D1 0.28040 0.00069 -0.00022 0.00000 -0.00022 0.28018 D2 2.88819 -0.00251 0.00016 0.00008 0.00025 2.88844 D3 -1.60277 0.00151 -0.00006 0.00010 0.00003 -1.60273 D4 -3.10564 0.00027 -0.00005 -0.00002 -0.00008 -3.10572 D5 -0.49784 -0.00294 0.00032 0.00006 0.00039 -0.49745 D6 1.29439 0.00108 0.00010 0.00007 0.00017 1.29456 D7 -0.18480 0.00017 -0.00019 -0.00003 -0.00022 -0.18502 D8 -2.99171 -0.00016 -0.00021 0.00001 -0.00019 -2.99190 D9 1.63320 -0.00008 -0.00012 -0.00011 -0.00024 1.63296 D10 1.23879 -0.00007 -0.00005 -0.00007 -0.00013 1.23866 D11 -3.08004 0.00046 -0.00034 -0.00001 -0.00035 -3.08040 D12 0.39624 0.00013 -0.00036 0.00003 -0.00033 0.39591 D13 -1.26204 0.00021 -0.00028 -0.00009 -0.00037 -1.26241 D14 -1.65645 0.00022 -0.00021 -0.00005 -0.00026 -1.65671 D15 -1.88512 0.00014 -0.00031 0.00005 -0.00026 -1.88538 D16 1.59116 -0.00020 -0.00033 0.00009 -0.00023 1.59093 D17 -0.06711 -0.00011 -0.00024 -0.00003 -0.00027 -0.06739 D18 -0.46152 -0.00011 -0.00017 0.00001 -0.00016 -0.46169 D19 3.08982 -0.00078 0.00005 0.00003 0.00008 3.08990 D20 -1.11291 -0.00131 0.00019 -0.00001 0.00018 -1.11273 D21 1.36228 0.00180 -0.00017 -0.00001 -0.00018 1.36210 D22 -2.28926 -0.00114 0.00017 0.00008 0.00025 -2.28901 D23 -0.52510 -0.00105 0.00005 0.00003 0.00008 -0.52502 D24 -0.96149 -0.00024 0.00007 -0.00003 0.00005 -0.96145 D25 -3.10060 -0.00008 0.00006 -0.00005 0.00001 -3.10059 D26 -3.10064 -0.00008 0.00007 -0.00004 0.00003 -3.10061 D27 1.04344 0.00008 0.00005 -0.00006 -0.00001 1.04343 D28 3.08988 -0.00078 0.00003 0.00003 0.00006 3.08994 D29 -1.11287 -0.00131 0.00017 -0.00001 0.00016 -1.11271 D30 0.95734 0.00039 0.00036 0.00006 0.00042 0.95776 D31 3.10246 0.00012 0.00048 0.00004 0.00052 3.10298 D32 3.10247 0.00012 0.00048 0.00004 0.00052 3.10299 D33 -1.03560 -0.00016 0.00060 0.00002 0.00062 -1.03498 D34 -1.60270 0.00151 -0.00005 0.00008 0.00003 -1.60267 D35 0.28035 0.00070 -0.00017 0.00000 -0.00017 0.28018 D36 2.88821 -0.00251 0.00015 0.00008 0.00024 2.88845 D37 1.29446 0.00108 0.00007 0.00007 0.00014 1.29460 D38 -3.10567 0.00027 -0.00004 -0.00002 -0.00006 -3.10573 D39 -0.49781 -0.00294 0.00028 0.00007 0.00035 -0.49746 D40 -0.06712 -0.00011 -0.00023 -0.00003 -0.00027 -0.06739 D41 -0.46154 -0.00011 -0.00016 0.00001 -0.00015 -0.46170 D42 -1.88511 0.00014 -0.00030 0.00005 -0.00025 -1.88537 D43 1.59119 -0.00020 -0.00033 0.00009 -0.00024 1.59095 D44 1.63313 -0.00008 -0.00011 -0.00010 -0.00021 1.63291 D45 1.23871 -0.00007 -0.00004 -0.00006 -0.00010 1.23861 D46 -0.18486 0.00017 -0.00018 -0.00002 -0.00020 -0.18506 D47 -2.99174 -0.00016 -0.00021 0.00002 -0.00019 -2.99193 D48 -1.26212 0.00021 -0.00023 -0.00009 -0.00032 -1.26244 D49 -1.65654 0.00022 -0.00015 -0.00005 -0.00021 -1.65675 D50 -3.08011 0.00046 -0.00029 -0.00001 -0.00031 -3.08042 D51 0.39620 0.00013 -0.00032 0.00003 -0.00029 0.39590 D52 -0.52509 -0.00105 0.00003 0.00004 0.00007 -0.52502 D53 1.36228 0.00180 -0.00014 -0.00002 -0.00016 1.36212 D54 -2.28922 -0.00114 0.00015 0.00007 0.00023 -2.28899 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000778 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-5.318408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4017 -DE/DX = 0.0017 ! ! R3 R(1,6) 1.3602 -DE/DX = -0.0003 ! ! R4 R(1,13) 2.8925 -DE/DX = -0.0027 ! ! R5 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0736 -DE/DX = 0.0017 ! ! R7 R(3,11) 2.2 -DE/DX = -0.0127 ! ! R8 R(3,13) 2.548 -DE/DX = -0.0051 ! ! R9 R(5,9) 2.8924 -DE/DX = -0.0027 ! ! R10 R(5,11) 2.5479 -DE/DX = -0.0051 ! ! R11 R(6,7) 1.0736 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0717 -DE/DX = -0.0001 ! ! R13 R(6,14) 2.3175 -DE/DX = -0.001 ! ! R14 R(6,16) 2.5556 -DE/DX = 0.0 ! ! R15 R(8,14) 2.5556 -DE/DX = 0.0 ! ! R16 R(9,10) 1.076 -DE/DX = 0.0 ! ! R17 R(9,11) 1.4017 -DE/DX = 0.0017 ! ! R18 R(9,14) 1.3602 -DE/DX = -0.0003 ! ! R19 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0736 -DE/DX = 0.0017 ! ! R21 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0717 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 117.6638 -DE/DX = 0.0006 ! ! A2 A(2,1,6) 118.4847 -DE/DX = -0.0005 ! ! A3 A(2,1,13) 86.839 -DE/DX = -0.0006 ! ! A4 A(3,1,6) 122.392 -DE/DX = -0.0002 ! ! A5 A(6,1,13) 109.8471 -DE/DX = 0.0017 ! ! A6 A(1,3,4) 119.387 -DE/DX = -0.0001 ! ! A7 A(1,3,5) 118.9753 -DE/DX = -0.0009 ! ! A8 A(1,3,11) 99.9315 -DE/DX = 0.0008 ! ! A9 A(4,3,5) 114.74 -DE/DX = -0.0005 ! ! A10 A(4,3,11) 100.3186 -DE/DX = -0.0011 ! ! A11 A(4,3,13) 86.3755 -DE/DX = -0.0014 ! ! A12 A(5,3,13) 120.6516 -DE/DX = 0.0039 ! ! A13 A(3,5,9) 74.5887 -DE/DX = -0.0029 ! ! A14 A(1,6,7) 120.919 -DE/DX = -0.0001 ! ! A15 A(1,6,8) 120.7779 -DE/DX = 0.0004 ! ! A16 A(1,6,14) 98.093 -DE/DX = -0.0012 ! ! A17 A(1,6,16) 87.7572 -DE/DX = -0.0011 ! ! A18 A(7,6,8) 115.6732 -DE/DX = -0.0002 ! ! A19 A(7,6,14) 97.7875 -DE/DX = 0.0005 ! ! A20 A(7,6,16) 83.9369 -DE/DX = 0.0004 ! ! A21 A(8,6,16) 114.7021 -DE/DX = 0.0004 ! ! A22 A(5,9,10) 86.8343 -DE/DX = -0.0006 ! ! A23 A(5,9,14) 109.8503 -DE/DX = 0.0017 ! ! A24 A(10,9,11) 117.6633 -DE/DX = 0.0006 ! ! A25 A(10,9,14) 118.4848 -DE/DX = -0.0005 ! ! A26 A(11,9,14) 122.3924 -DE/DX = -0.0002 ! ! A27 A(3,11,9) 99.9287 -DE/DX = 0.0008 ! ! A28 A(3,11,12) 100.315 -DE/DX = -0.0011 ! ! A29 A(5,11,12) 86.371 -DE/DX = -0.0014 ! ! A30 A(5,11,13) 120.6563 -DE/DX = 0.0039 ! ! A31 A(9,11,12) 119.387 -DE/DX = -0.0001 ! ! A32 A(9,11,13) 118.9752 -DE/DX = -0.0009 ! ! A33 A(12,11,13) 114.7416 -DE/DX = -0.0005 ! ! A34 A(1,13,11) 74.5856 -DE/DX = -0.0029 ! ! A35 A(6,14,9) 98.0909 -DE/DX = -0.0012 ! ! A36 A(6,14,15) 97.7878 -DE/DX = 0.0005 ! ! A37 A(8,14,9) 87.7551 -DE/DX = -0.0011 ! ! A38 A(8,14,15) 83.9368 -DE/DX = 0.0004 ! ! A39 A(8,14,16) 114.7058 -DE/DX = 0.0004 ! ! A40 A(9,14,15) 120.9191 -DE/DX = -0.0001 ! ! A41 A(9,14,16) 120.7775 -DE/DX = 0.0004 ! ! A42 A(15,14,16) 115.673 -DE/DX = -0.0002 ! ! D1 D(2,1,3,4) 16.0655 -DE/DX = 0.0007 ! ! D2 D(2,1,3,5) 165.4812 -DE/DX = -0.0025 ! ! D3 D(2,1,3,11) -91.8318 -DE/DX = 0.0015 ! ! D4 D(6,1,3,4) -177.9398 -DE/DX = 0.0003 ! ! D5 D(6,1,3,5) -28.5241 -DE/DX = -0.0029 ! ! D6 D(6,1,3,11) 74.1629 -DE/DX = 0.0011 ! ! D7 D(2,1,6,7) -10.5885 -DE/DX = 0.0002 ! ! D8 D(2,1,6,8) -171.4123 -DE/DX = -0.0002 ! ! D9 D(2,1,6,14) 93.5755 -DE/DX = -0.0001 ! ! D10 D(2,1,6,16) 70.9775 -DE/DX = -0.0001 ! ! D11 D(3,1,6,7) -176.4736 -DE/DX = 0.0005 ! ! D12 D(3,1,6,8) 22.7027 -DE/DX = 0.0001 ! ! D13 D(3,1,6,14) -72.3095 -DE/DX = 0.0002 ! ! D14 D(3,1,6,16) -94.9076 -DE/DX = 0.0002 ! ! D15 D(13,1,6,7) -108.0094 -DE/DX = 0.0001 ! ! D16 D(13,1,6,8) 91.1668 -DE/DX = -0.0002 ! ! D17 D(13,1,6,14) -3.8453 -DE/DX = -0.0001 ! ! D18 D(13,1,6,16) -26.4434 -DE/DX = -0.0001 ! ! D19 D(2,1,13,11) 177.0337 -DE/DX = -0.0008 ! ! D20 D(6,1,13,11) -63.765 -DE/DX = -0.0013 ! ! D21 D(1,3,5,9) 78.0531 -DE/DX = 0.0018 ! ! D22 D(4,3,5,9) -131.1651 -DE/DX = -0.0011 ! ! D23 D(13,3,5,9) -30.086 -DE/DX = -0.001 ! ! D24 D(1,3,11,9) -55.0895 -DE/DX = -0.0002 ! ! D25 D(1,3,11,12) -177.6513 -DE/DX = -0.0001 ! ! D26 D(4,3,11,9) -177.6534 -DE/DX = -0.0001 ! ! D27 D(4,3,11,12) 59.7848 -DE/DX = 0.0001 ! ! D28 D(3,5,9,10) 177.0373 -DE/DX = -0.0008 ! ! D29 D(3,5,9,14) -63.7626 -DE/DX = -0.0013 ! ! D30 D(1,6,14,9) 54.8516 -DE/DX = 0.0004 ! ! D31 D(1,6,14,15) 177.758 -DE/DX = 0.0001 ! ! D32 D(7,6,14,9) 177.7583 -DE/DX = 0.0001 ! ! D33 D(7,6,14,15) -59.3353 -DE/DX = -0.0002 ! ! D34 D(10,9,11,3) -91.8279 -DE/DX = 0.0015 ! ! D35 D(10,9,11,12) 16.0631 -DE/DX = 0.0007 ! ! D36 D(10,9,11,13) 165.4823 -DE/DX = -0.0025 ! ! D37 D(14,9,11,3) 74.1672 -DE/DX = 0.0011 ! ! D38 D(14,9,11,12) -177.9418 -DE/DX = 0.0003 ! ! D39 D(14,9,11,13) -28.5226 -DE/DX = -0.0029 ! ! D40 D(5,9,14,6) -3.846 -DE/DX = -0.0001 ! ! D41 D(5,9,14,8) -26.4446 -DE/DX = -0.0001 ! ! D42 D(5,9,14,15) -108.0091 -DE/DX = 0.0001 ! ! D43 D(5,9,14,16) 91.1686 -DE/DX = -0.0002 ! ! D44 D(10,9,14,6) 93.5712 -DE/DX = -0.0001 ! ! D45 D(10,9,14,8) 70.9726 -DE/DX = -0.0001 ! ! D46 D(10,9,14,15) -10.5919 -DE/DX = 0.0002 ! ! D47 D(10,9,14,16) -171.4142 -DE/DX = -0.0002 ! ! D48 D(11,9,14,6) -72.3141 -DE/DX = 0.0002 ! ! D49 D(11,9,14,8) -94.9127 -DE/DX = 0.0002 ! ! D50 D(11,9,14,15) -176.4773 -DE/DX = 0.0005 ! ! D51 D(11,9,14,16) 22.7005 -DE/DX = 0.0001 ! ! D52 D(5,11,13,1) -30.0854 -DE/DX = -0.001 ! ! D53 D(9,11,13,1) 78.053 -DE/DX = 0.0018 ! ! D54 D(12,11,13,1) -131.1624 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127964 1.207529 0.662387 2 1 0 0.229608 2.117532 1.227493 3 6 0 -1.169071 0.741284 0.407355 4 1 0 -2.003358 1.405126 0.539336 5 1 0 -1.311807 -0.016773 -0.339423 6 6 0 1.230463 0.432974 0.476182 7 1 0 2.208377 0.794694 0.732029 8 1 0 1.205371 -0.405436 -0.190935 9 6 0 -0.320710 -1.411869 1.992383 10 1 0 -0.439800 -2.319228 1.426432 11 6 0 -1.443055 -0.585408 2.140792 12 1 0 -2.419710 -0.979584 1.928881 13 1 0 -1.422951 0.190858 2.882212 14 6 0 0.939056 -0.989075 2.282799 15 1 0 1.787764 -1.622779 2.107505 16 1 0 1.101479 -0.171149 2.956020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 C 1.401687 2.126732 0.000000 4 H 2.143997 2.442789 1.074309 0.000000 5 H 2.139037 3.063731 1.073639 1.808938 0.000000 6 C 1.360188 2.098550 2.420239 3.377376 2.707513 7 H 2.122121 2.431236 3.393438 4.260102 3.768048 8 H 2.119108 3.054410 2.703867 3.755978 2.551332 9 C 2.971775 3.653023 2.805014 3.588609 2.892385 10 H 3.652962 4.491383 3.307127 4.135513 3.029842 11 C 2.805068 3.307235 2.199996 2.615497 2.547948 12 H 3.588609 4.135572 2.615440 2.791241 2.701788 13 H 2.892504 3.030036 2.548008 2.701923 3.230232 14 C 2.847574 3.356783 3.309930 4.174885 3.589959 15 H 3.585240 4.146347 4.149962 5.099017 4.263104 16 H 2.847672 2.997670 3.533218 4.238516 4.087509 6 7 8 9 10 6 C 0.000000 7 H 1.073599 0.000000 8 H 1.071731 1.816094 0.000000 9 C 2.847534 3.585205 2.847580 0.000000 10 H 3.356690 4.146269 2.997509 1.076003 0.000000 11 C 3.309944 4.149970 3.533200 1.401685 2.126726 12 H 4.174856 5.098991 4.238453 2.143993 2.442775 13 H 3.590015 4.263149 4.087527 2.139033 3.063725 14 C 2.317543 2.682889 2.555566 1.360186 2.098550 15 H 2.682894 2.813010 2.665321 2.122121 2.431243 16 H 2.555620 2.665372 3.157374 2.119104 3.054410 11 12 13 14 15 11 C 0.000000 12 H 1.074307 0.000000 13 H 1.073637 1.808951 0.000000 14 C 2.420242 3.377375 2.707511 0.000000 15 H 3.393441 4.260100 3.768042 1.073598 0.000000 16 H 2.703861 3.755976 2.551322 1.071732 1.816093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452798 0.009757 -0.311909 2 1 0 1.812476 0.000925 -1.325978 3 6 0 1.070339 -1.214426 0.253625 4 1 0 1.379033 -2.130757 -0.214546 5 1 0 0.935018 -1.276474 1.316893 6 6 0 1.131065 1.205051 0.251892 7 1 0 1.387514 2.129307 -0.230393 8 1 0 0.900964 1.274548 1.296320 9 6 0 -1.452762 0.009775 0.311925 10 1 0 -1.812357 0.000942 1.326024 11 6 0 -1.070378 -1.214415 -0.253640 12 1 0 -1.379024 -2.130737 0.214577 13 1 0 -0.935128 -1.276459 -1.316916 14 6 0 -1.131058 1.205065 -0.251897 15 1 0 -1.387501 2.129324 0.230384 16 1 0 -0.901014 1.274551 -1.296340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5483176 3.5436649 2.2795768 ********************************************************************** 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 -- -11.17466 -11.17397 -11.16567 -11.16485 -11.15423 Alpha occ. eigenvalues -- -11.15420 -1.08639 -1.04140 -0.93636 -0.88140 Alpha occ. eigenvalues -- -0.75649 -0.74708 -0.65254 -0.63828 -0.60218 Alpha occ. eigenvalues -- -0.58051 -0.52979 -0.51576 -0.50190 -0.49428 Alpha occ. eigenvalues -- -0.47749 -0.31038 -0.29313 Alpha virt. eigenvalues -- 0.14674 0.17623 0.28231 0.28801 0.31423 Alpha virt. eigenvalues -- 0.31459 0.32672 0.32951 0.37621 0.38235 Alpha virt. eigenvalues -- 0.38694 0.38787 0.41605 0.53912 0.53965 Alpha virt. eigenvalues -- 0.58485 0.58962 0.87037 0.87501 0.89092 Alpha virt. eigenvalues -- 0.93207 0.98433 1.00442 1.05189 1.06792 Alpha virt. eigenvalues -- 1.06891 1.07985 1.11443 1.13545 1.17360 Alpha virt. eigenvalues -- 1.23557 1.29919 1.30575 1.31857 1.34126 Alpha virt. eigenvalues -- 1.34871 1.38037 1.40228 1.40708 1.43358 Alpha virt. eigenvalues -- 1.46118 1.51509 1.60541 1.63486 1.66571 Alpha virt. eigenvalues -- 1.75553 1.84490 1.96064 2.21279 2.25207 Alpha virt. eigenvalues -- 2.61941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266817 0.405256 0.405624 -0.045550 -0.051582 0.474169 2 H 0.405256 0.462705 -0.039639 -0.002064 0.002137 -0.041310 3 C 0.405624 -0.039639 5.288317 0.388282 0.394363 -0.103490 4 H -0.045550 -0.002064 0.388282 0.474332 -0.023852 0.003043 5 H -0.051582 0.002137 0.394363 -0.023852 0.472946 0.000812 6 C 0.474169 -0.041310 -0.103490 0.003043 0.000812 5.285365 7 H -0.047551 -0.002100 0.002890 -0.000056 -0.000012 0.391742 8 H -0.052431 0.002200 0.000269 -0.000007 0.001792 0.399441 9 C -0.033059 0.000023 -0.034828 0.000481 -0.002639 -0.027771 10 H 0.000023 0.000003 0.000261 -0.000006 0.000215 0.000006 11 C -0.034822 0.000261 0.143357 -0.007959 -0.011247 -0.015315 12 H 0.000481 -0.000006 -0.007961 0.000045 -0.000130 0.000115 13 H -0.002638 0.000215 -0.011244 -0.000130 0.000448 0.000290 14 C -0.027768 0.000006 -0.015315 0.000115 0.000290 0.051393 15 H 0.000352 -0.000004 0.000081 0.000000 -0.000003 -0.003287 16 H -0.003286 0.000238 0.000248 -0.000004 0.000004 -0.008109 7 8 9 10 11 12 1 C -0.047551 -0.052431 -0.033059 0.000023 -0.034822 0.000481 2 H -0.002100 0.002200 0.000023 0.000003 0.000261 -0.000006 3 C 0.002890 0.000269 -0.034828 0.000261 0.143357 -0.007961 4 H -0.000056 -0.000007 0.000481 -0.000006 -0.007959 0.000045 5 H -0.000012 0.001792 -0.002639 0.000215 -0.011247 -0.000130 6 C 0.391742 0.399441 -0.027771 0.000006 -0.015315 0.000115 7 H 0.468633 -0.023200 0.000352 -0.000004 0.000081 0.000000 8 H -0.023200 0.464911 -0.003288 0.000238 0.000248 -0.000004 9 C 0.000352 -0.003288 5.266826 0.405256 0.405623 -0.045552 10 H -0.000004 0.000238 0.405256 0.462706 -0.039640 -0.002064 11 C 0.000081 0.000248 0.405623 -0.039640 5.288318 0.388282 12 H 0.000000 -0.000004 -0.045552 -0.002064 0.388282 0.474328 13 H -0.000003 0.000004 -0.051582 0.002137 0.394364 -0.023850 14 C -0.003287 -0.008111 0.474169 -0.041310 -0.103490 0.003043 15 H -0.000043 -0.000189 -0.047551 -0.002100 0.002890 -0.000056 16 H -0.000189 0.000407 -0.052432 0.002200 0.000269 -0.000007 13 14 15 16 1 C -0.002638 -0.027768 0.000352 -0.003286 2 H 0.000215 0.000006 -0.000004 0.000238 3 C -0.011244 -0.015315 0.000081 0.000248 4 H -0.000130 0.000115 0.000000 -0.000004 5 H 0.000448 0.000290 -0.000003 0.000004 6 C 0.000290 0.051393 -0.003287 -0.008109 7 H -0.000003 -0.003287 -0.000043 -0.000189 8 H 0.000004 -0.008111 -0.000189 0.000407 9 C -0.051582 0.474169 -0.047551 -0.052432 10 H 0.002137 -0.041310 -0.002100 0.002200 11 C 0.394364 -0.103490 0.002890 0.000269 12 H -0.023850 0.003043 -0.000056 -0.000007 13 H 0.472937 0.000811 -0.000012 0.001792 14 C 0.000811 5.285365 0.391742 0.399440 15 H -0.000012 0.391742 0.468633 -0.023200 16 H 0.001792 0.399440 -0.023200 0.464911 Mulliken atomic charges: 1 1 C -0.254035 2 H 0.212080 3 C -0.411215 4 H 0.213331 5 H 0.216459 6 C -0.407090 7 H 0.212748 8 H 0.217720 9 C -0.254029 10 H 0.212080 11 C -0.411219 12 H 0.213335 13 H 0.216461 14 C -0.407092 15 H 0.212748 16 H 0.217719 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041955 3 C 0.018575 6 C 0.023378 9 C -0.041949 11 C 0.018577 14 C 0.023375 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 604.2374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0086 Z= 0.0000 Tot= 0.0086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7884 YY= -35.6701 ZZ= -36.5662 XY= 0.0000 XZ= -1.9025 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1135 YY= 3.0048 ZZ= 2.1087 XY= 0.0000 XZ= -1.9025 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.8566 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.9768 XXZ= -0.0008 XZZ= -0.0004 YZZ= 0.0605 YYZ= 0.0001 XYZ= -0.2265 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.6776 YYYY= -308.4773 ZZZZ= -87.2610 XXXY= -0.0002 XXXZ= -13.9220 YYYX= -0.0004 YYYZ= -0.0004 ZZZX= -2.6436 ZZZY= 0.0000 XXYY= -118.3031 XXZZ= -80.7465 YYZZ= -68.8637 XXYZ= 0.0000 YYXZ= -4.1696 ZZXY= 0.0002 N-N= 2.262970995760D+02 E-N=-9.908381084196D+02 KE= 2.310817652364D+02 1|1|UNPC-CHWS-144|FOpt|RHF|3-21G|C6H10|BWC10|12-Mar-2013|0||# opt=modr edundant hf/3-21g geom=connectivity||allyl-chair-frozen-opti||0,1|C,0. 1279644338,1.2075288303,0.6623867522|H,0.2296083063,2.11753184,1.22749 2858|C,-1.1690712834,0.7412842953,0.4073546962|H,-2.0033580025,1.40512 61574,0.539336075|H,-1.3118072909,-0.0167728148,-0.3394234043|C,1.2304 632412,0.4329742608,0.4761823731|H,2.2083768564,0.7946942685,0.7320294 588|H,1.2053710434,-0.4054358354,-0.1909354047|C,-0.3207097889,-1.4118 69049,1.9923830755|H,-0.4397995431,-2.3192276625,1.4264318622|C,-1.443 0552726,-0.5854080709,2.1407915492|H,-2.4197102086,-0.9795836618,1.928 8809767|H,-1.4229506664,0.1908577539,2.8822120658|C,0.939056378,-0.989 0752612,2.2827987953|H,1.7877643023,-1.6227789615,2.1075048503|H,1.101 479045,-0.1711494393,2.9560198208||Version=EM64W-G09RevC.01|State=1-A| HF=-231.6140247|RMSD=4.640e-009|RMSF=5.920e-003|Dipole=-0.0033646,0.00 04808,-0.0001382|Quadrupole=2.1337326,-0.2267005,-1.9070321,-0.4927914 ,0.6094929,2.8665118|PG=C01 [X(C6H10)]||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 21:26:46 2013.